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Compound Detail

CHEMBL4633484

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CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2c[nH]nc2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633484
Phase Preclinical
Structure Type MOL
InChI Key TVKFPTGOELWLAI-DHRITJCHSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
3.77
ALogP
11
HBA
3
HBD
156.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N9O3
MW 469.47
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.58

Activity Summary

IC50 3 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.46 5.46 3500.0 2
DU-145
CHEMBL613508
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 3500.0 nM 5.46 Cytotoxicity against human PC3 cells assessed as reduction in cell viability by ... 32421328
PC-3 IC50 = 3500.0 nM 5.46 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 38092421
DU-145 IC50 = 3500.0 nM 5.46 Cytotoxicity against human DU-145 cells assessed as inhibition of cell growth in... 38092421

Literature References

PubMed DOI Target Context # Activities
32421328 10.1021/acs.jmedchem.0c00475 Baculoviral IAP repeat-containing protein 5 3
32421328 10.1021/acs.jmedchem.0c00475 PC-3 1
38092421 10.1021/acs.jmedchem.3c01130 PC-3 1
38092421 10.1021/acs.jmedchem.3c01130 DU-145 1

Data from ChEMBL 36 via Core Engine