| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183704
Max Phase: Preclinical
Molecular Formula: C24H20F3N3O
Molecular Weight: 423.44
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
Standard InChI: InChI=1S/C24H20F3N3O/c1-15-5-7-20(13-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(11-16)19-12-18-9-10-28-23(18)29-14-19/h2-5,7,9-14H,6,8H2,1H3,(H,28,29)(H,30,31)
Standard InChI Key: MCCKGEPZYYKAEX-UHFFFAOYSA-N
Associated Targets(Human)
CDK8 Tchem Cell division protein kinase 8 (1536 Activities)
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HT-29 (80576 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SW480 (6023 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GES1 (603 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
JAK3 Tclin Janus Kinase (JAK) (173 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CTNNB1 Tchem Catenin beta-1 (517 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AURKC Tchem Serine/threonine-protein kinase Aurora-C (1780 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CLK1 Tchem Dual specificty protein kinase CLK1 (2189 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CLK2 Tchem Dual specificity protein kinase CLK2 (3942 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CLK3 Tchem Dual specificity protein kinase CLK3 (2711 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CIT Tchem Citron Rho-interacting kinase (570 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1050 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDR2 Tchem Discoidin domain-containing receptor 2 (2199 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LIMK1 Tchem LIM domain kinase 1 (2329 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MERTK Tchem Proto-oncogene tyrosine-protein kinase MER (2687 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MET Tclin Hepatocyte growth factor receptor (10718 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP3K9 Tchem Mitogen-activated protein kinase kinase kinase 9 (945 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP3K10 Tchem Mitogen-activated protein kinase kinase kinase 10 (401 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP3K11 Tchem Mitogen-activated protein kinase kinase kinase 11 (808 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP3K21 Tbio Mitogen-activated protein kinase kinase kinase MLK4 (33 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NLK Tchem Serine/threonine protein kinase NLK (977 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIM2 Tchem Serine/threonine-protein kinase PIM2 (5873 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIM3 Tchem Serine/threonine-protein kinase PIM3 (4133 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIK3C2A Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (139 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
CT26 (928 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cdk8 Cyclin-dependent kinase 8 (4 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 423.44 | Molecular Weight (Monoisotopic): 423.1558 | AlogP: 6.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.13 | CX LogP: 5.78 | CX LogD: 5.78 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.21 |
References
| 1. Zhang XX, Xiao Y, Yan YY, Wang YM, Jiang H, Wu L, Shi JB, Liu XH.. (2022) Discovery of the Novel 1H-Pyrrolo[2,3-b]pyridine Derivative as a Potent Type II CDK8 Inhibitor against Colorectal Cancer., 65 (18.0): [PMID:36068975] [10.1021/acs.jmedchem.2c00820] |
Source
Source(1):