| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1995041
Max Phase: Preclinical
Molecular Formula: C25H17ClN4O3
Molecular Weight: 456.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(C(=O)N/N=C/c2ccccc2Cl)oc2nc(-c3ccccc3)cc(-c3ccco3)c12
Standard InChI: InChI=1S/C25H17ClN4O3/c26-18-10-5-4-9-16(18)14-28-30-24(31)23-22(27)21-17(20-11-6-12-32-20)13-19(29-25(21)33-23)15-7-2-1-3-8-15/h1-14H,27H2,(H,30,31)/b28-14+
Standard InChI Key: NXUPGAVREIZGQQ-CCVNUDIWSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GMNN Tbio Geminin (128009 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATXN2 Tbio Ataxin-2 (54410 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum (966862 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: 456.89 | Molecular Weight (Monoisotopic): 456.0989 | AlogP: 5.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.63 | CX Basic pKa: 0.89 | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):