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Compound Detail

CHEMBL559349

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CN1Cc2ccccc2-c2c([nH]c3ccccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559349
Phase Preclinical
Structure Type MOL
InChI Key BPAAHVKNGCSPHL-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
3.42
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O
MW 262.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.14

Activity Summary

IC50 10 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.0 7.0 100.0 1
HCT-116
CHEMBL394
 IC50 6.7 6.7 200.0 1
SW48
CHEMBL614055
 IC50 6.7 6.7 200.0 1
RL
CHEMBL2366175
 IC50 6.68 6.68 210.0 1
MCF7
CHEMBL387
 IC50 6.52 6.52 300.0 1
SW480
CHEMBL612544
 IC50 6.52 6.52 300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.4 6.4 400.0 1
T47D
CHEMBL614361
 IC50 6.22 6.22 600.0 1
UACC-812
CHEMBL1075604
 IC50 6.09 6.09 810.0 1
Unchecked
CHEMBL612545
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 100.0 nM 7.0 Antiproliferative activity against human CEM cells after 72 hrs by MTT assay 19743863
HCT-116 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 19743863
SW48 IC50 = 200.0 nM 6.7 Antiproliferative activity against human SW48 cells after 72 hrs by MTT assay 19743863
RL IC50 = 210.0 nM 6.68 Antiproliferative activity against human RL cells after 72 hrs by MTT assay 19743863
MCF7 IC50 = 300.0 nM 6.52 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 19743863
SW480 IC50 = 300.0 nM 6.52 Antiproliferative activity against human SW480 cells after 72 hrs by MTT assay 19743863
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antiproliferative activity against human MES-SA cells after 72 hrs by MTT assay 19743863
T47D IC50 = 600.0 nM 6.22 Antiproliferative activity against human T47D cells after 72 hrs by MTT assay 19743863
UACC-812 IC50 = 810.0 nM 6.09 Antiproliferative activity against human UACC-812 cells after 72 hrs by MTT assa... 19743863
Unchecked IC50 = 4400.0 nM 5.36 Inhibition of bovine brain tubulin polymerization 19743863

Literature References

PubMed DOI Target Context # Activities
19743863 10.1021/jm900476c MCF7 4
19743863 10.1021/jm900476c HCT-116 4
19743863 10.1021/jm900476c Molecular identity unknown 3
19743863 10.1021/jm900476c Unchecked 2
19743863 10.1021/jm900476c NON-PROTEIN TARGET 1
19743863 10.1021/jm900476c T47D 1
19743863 10.1021/jm900476c UACC-812 1
19743863 10.1021/jm900476c RL 1
19743863 10.1021/jm900476c CCRF-CEM 1
19743863 10.1021/jm900476c SW48 1
19743863 10.1021/jm900476c SW480 1

Data from ChEMBL 36 via Core Engine