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Compound Detail

CHEMBL191904

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Cn1ccc2c3nc(-c4ccccc4)cc(O)c3ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191904
Phase Preclinical
Structure Type MOL
InChI Key REHFJITUUIPUIQ-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
4.10
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O
MW 274.32
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -0.54

Activity Summary

IC50 13 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 5.2888 900.0 8
HepG2
CHEMBL395
 IC50 6.0 6.0 1000.0 1
OVCAR-3
CHEMBL614213
 IC50 5.7 5.7 2000.0 1
IGROV-1
CHEMBL613984
 IC50 5.52 5.52 3000.0 1
MCF7
CHEMBL387
 IC50 5.4 5.4 4000.0 1
HT-29
CHEMBL384
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Cytotoxic activity against human tumor SW 13 cell line 15857148
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxic activity against human tumor Hep 3B cell line 15857148
HepG2 IC50 = 1000.0 nM 6.0 Cytotoxic activity against human tumor Hep G2 cell line 15857148
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Cytotoxic activity against human tumor NCI-H295 cell line 15857148
OVCAR-3 IC50 = 2000.0 nM 5.7 Cytotoxic activity against human tumor Ovcar-3 cell line 15857148
IGROV-1 IC50 = 3000.0 nM 5.52 Cytotoxic activity against human tumor Igrov-1 cell line 15857148
MCF7 IC50 = 4000.0 nM 5.4 Cytotoxic activity against human tumor MCF-7 cell line 15857148
NON-PROTEIN TARGET IC50 = 5000.0 nM 5.3 Cytotoxic activity against human tumor Aro cell line 15857148
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Cytotoxic activity against human tumor PLC/PRF/5 cell line 15857148
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 Cytotoxic activity against human tumor Mia Paca 2 cell line 15857148
NON-PROTEIN TARGET IC50 = 10000.0 nM 5.0 Cytotoxic activity against human tumor C8305 cell line 15857148
HT-29 IC50 = 50000.0 nM 4.3 Cytotoxic activity against human tumor HT-29 cell line 15857148
NON-PROTEIN TARGET IC50 = 100000.0 nM 4.0 Cytotoxic activity against human tumor PT45 cell line 15857148

Literature References

PubMed DOI Target Context # Activities
15857148 10.1021/jm049387x NON-PROTEIN TARGET 8
15857148 10.1021/jm049387x OVCAR-3 1
15857148 10.1021/jm049387x IGROV-1 1
15857148 10.1021/jm049387x MCF7 1
15857148 10.1021/jm049387x A 172 1
15857148 10.1021/jm049387x HT-29 1
15857148 10.1021/jm049387x HepG2 1

Data from ChEMBL 36 via Core Engine