| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA510836
Max Phase: Preclinical
Molecular Formula: C20H26O5
Molecular Weight: 346.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1)/C=C/CC[C@H](C)C(=O)CCC[C@H](C)OC2=O
Standard InChI: InChI=1S/C20H26O5/c1-13-7-4-5-9-15-11-16(24-3)12-18(22)19(15)20(23)25-14(2)8-6-10-17(13)21/h5,9,11-14,22H,4,6-8,10H2,1-3H3/b9-5+/t13-,14-/m0/s1
Standard InChI Key: TVXLYIUFQKJBSN-OQOLLCEYSA-N
Associated Targets(Human)
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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 |
|---|
GAK Tchem Serine/threonine-protein kinase GAK (1150 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPK6 Tchem Mitogen-activated protein kinase 6 (562 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPK11 Tchem MAP kinase p38 beta (2785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FES Tclin Tyrosine-protein kinase FES (2339 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP3K5 Tchem Mitogen-activated protein kinase kinase kinase 5 (1965 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SLK Tchem Serine/threonine-protein kinase 2 (1640 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
STK10 Tchem Serine/threonine-protein kinase 10 (2119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP2K6 Tchem Dual specificity mitogen-activated protein kinase kinase 6 (1284 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CSNK1G1 Tchem Casein kinase I gamma 1 (2496 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PLK4 Tchem Serine/threonine-protein kinase PLK4 (1882 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PAK6 Tchem Serine/threonine-protein kinase PAK6 (1915 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CBR1 Tchem Carbonyl reductase [NADPH] 1 (138 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CBR3 Tbio Carbonyl reductase [NADPH] 3 (42 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: Small molecule | 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: 346.42 | Molecular Weight (Monoisotopic): 346.1780 | AlogP: 4.13 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.59 | CX Basic pKa: | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: 1.64 |
References
| 1. Zimmermann TJ, Niesen FH, Pilka ES, Knapp S, Oppermann U, Maier ME.. (2009) Discovery of a potent and selective inhibitor for human carbonyl reductase 1 from propionate scanning applied to the macrolide zearalenone., 17 (2): [PMID:19097799] [10.1016/j.bmc.2008.11.076] |
Source
Source(1):