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Compound Detail

CHEMBL3578239

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COC(=O)c1cccc(Nc2n[nH]c3c2Cc2cc(OC)ccc2-3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3578239
Phase Preclinical
Structure Type MOL
InChI Key OJMPOJMXEHHJBT-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.52
ALogP
5
HBA
2
HBD
76.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O3
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.86

Activity Summary

IC50 4 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 8.66 8.66 2.2 1
HeLa
CHEMBL399
 IC50 8.61 8.61 2.5 1
PC-3
CHEMBL390
 IC50 8.58 8.58 2.6 1
HCT-116
CHEMBL394
 IC50 8.57 8.57 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 2.2 nM 8.66 Antiproliferative activity against HEK293 cells assessed as inhibition of cell v... 25938266
HeLa IC50 = 2.47 nM 8.61 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 25938266
PC-3 IC50 = 2.64 nM 8.58 Antiproliferative activity against human PC3 cells assessed as inhibition of cel... 25938266
HCT-116 IC50 = 2.7 nM 8.57 Antiproliferative activity against human HCT116 cells assessed as inhibition of ... 25938266

Literature References

PubMed DOI Target Context # Activities
25938266 10.1021/acs.jmedchem.5b00035 Tubulin 3
25938266 10.1021/acs.jmedchem.5b00035 HeLa 2
25938266 10.1021/acs.jmedchem.5b00035 Cyclin-dependent kinase 2/cyclin E1 2
25938266 10.1021/acs.jmedchem.5b00035 Platelet-derived growth factor receptor beta 2
25938266 10.1021/acs.jmedchem.5b00035 Vascular endothelial growth factor receptor 2 2
25938266 10.1021/acs.jmedchem.5b00035 Pyricularia oryzae 1
25938266 10.1021/acs.jmedchem.5b00035 Serine/threonine-protein kinase Chk1 1
25938266 10.1021/acs.jmedchem.5b00035 CDK4/Cyclin D3 1
25938266 10.1021/acs.jmedchem.5b00035 Epidermal growth factor receptor 1
25938266 10.1021/acs.jmedchem.5b00035 Plasmodium falciparum 1
25938266 10.1021/acs.jmedchem.5b00035 HCT-116 1
25938266 10.1021/acs.jmedchem.5b00035 Aspergillus fumigatus 1
25938266 10.1021/acs.jmedchem.5b00035 Candida albicans 1
25938266 10.1021/acs.jmedchem.5b00035 Escherichia coli 1
25938266 10.1021/acs.jmedchem.5b00035 Staphylococcus aureus 1
25938266 10.1021/acs.jmedchem.5b00035 HEK293 1
25938266 10.1021/acs.jmedchem.5b00035 PC-3 1

Data from ChEMBL 36 via Core Engine