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Compound Detail

CHEMBL3578233

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COc1ccc2c(c1)Cc1c(Nc3cccc(O)c3)n[nH]c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3578233
Phase Preclinical
Structure Type MOL
InChI Key RKGLHZSSVUDZAQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
3.44
ALogP
4
HBA
3
HBD
70.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O2
MW 293.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.54

Activity Summary

IC50 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.15 8.15 7.1 1
PC-3
CHEMBL390
 IC50 8.07 8.07 8.6 1
HCT-116
CHEMBL394
 IC50 7.96 7.96 10.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 7.1 nM 8.15 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 25938266
PC-3 IC50 = 8.6 nM 8.07 Antiproliferative activity against human PC3 cells assessed as inhibition of cel... 25938266
HCT-116 IC50 = 10.9 nM 7.96 Antiproliferative activity against human HCT116 cells assessed as inhibition of ... 25938266

Literature References

PubMed DOI Target Context # Activities
25938266 10.1021/acs.jmedchem.5b00035 HCT-116 1
25938266 10.1021/acs.jmedchem.5b00035 PC-3 1
25938266 10.1021/acs.jmedchem.5b00035 HeLa 1
25938266 10.1021/acs.jmedchem.5b00035 HEK293 1

Data from ChEMBL 36 via Core Engine