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Compound Detail

CHEMBL1946532

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COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)c4cc(OC)c(OC)c(OC)c4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946532
Phase Preclinical
Structure Type MOL
InChI Key QANPIWPCHLISFJ-LVDKCXGXSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

686.7
MW (Da)
1.60
ALogP
13
HBA
1
HBD
173.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H38N4O10
MW 686.72
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 1.00

Activity Summary

IC50 10 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.95 8.95 1.1 1
KB
CHEMBL398
 IC50 8.9 8.9 1.3 1
HeLa
CHEMBL399
 IC50 8.6 8.6 2.5 1
Bel-7402
CHEMBL614279
 IC50 8.52 8.52 3.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.47 8.425 3.4 2
A2780
CHEMBL614004
 IC50 8.44 8.44 3.7 1
KETR3
CHEMBL614637
 IC50 8.44 8.44 3.6 1
HCT-8
CHEMBL613510
 IC50 7.83 7.83 14.9 1
A549
CHEMBL392
 IC50 7.73 7.73 18.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1.13 nM 8.95 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
KB IC50 = 1.27 nM 8.9 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
HeLa IC50 = 2.52 nM 8.6 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
Bel-7402 IC50 = 3.03 nM 8.52 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
NON-PROTEIN TARGET IC50 = 3.38 nM 8.47 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
KETR3 IC50 = 3.63 nM 8.44 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
A2780 IC50 = 3.67 nM 8.44 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
NON-PROTEIN TARGET IC50 = 4.19 nM 8.38 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
HCT-8 IC50 = 14.94 nM 7.83 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268
A549 IC50 = 18.75 nM 7.73 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22284268

Literature References

PubMed DOI Target Context # Activities
22284268 10.1016/j.ejmech.2012.01.017 NON-PROTEIN TARGET 2
22284268 10.1016/j.ejmech.2012.01.017 HCT-8 1
22284268 10.1016/j.ejmech.2012.01.017 Bel-7402 1
22284268 10.1016/j.ejmech.2012.01.017 KETR3 1
22284268 10.1016/j.ejmech.2012.01.017 A2780 1
22284268 10.1016/j.ejmech.2012.01.017 MCF7 1
22284268 10.1016/j.ejmech.2012.01.017 A549 1
22284268 10.1016/j.ejmech.2012.01.017 HeLa 1
22284268 10.1016/j.ejmech.2012.01.017 KB 1

Data from ChEMBL 36 via Core Engine