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Compound Detail

CHEMBL1946683

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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)c4cccs4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946683
Phase Preclinical
Structure Type MOL
InChI Key FMDBIUFMLCOJBM-HPGFDKJQSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

602.7
MW (Da)
1.64
ALogP
11
HBA
1
HBD
146.1
PSA (Ų)
0.49
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30N4O7S
MW 602.67
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 0.76

Activity Summary

IC50 8 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.38 7.975 4.2 2
Bel-7402
CHEMBL614279
 IC50 7.78 7.78 16.4 1
KB
CHEMBL398
 IC50 7.76 7.76 17.5 1
HeLa
CHEMBL399
 IC50 7.76 7.76 17.4 1
A2780
CHEMBL614004
 IC50 7.56 7.56 27.4 1
KETR3
CHEMBL614637
 IC50 7.43 7.43 37.3 1
MCF7
CHEMBL387
 IC50 7.34 7.34 45.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4.19 nM 8.38 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
Bel-7402 IC50 = 16.45 nM 7.78 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
HeLa IC50 = 17.4 nM 7.76 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
KB IC50 = 17.48 nM 7.76 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
NON-PROTEIN TARGET IC50 = 27.22 nM 7.57 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
A2780 IC50 = 27.36 nM 7.56 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
KETR3 IC50 = 37.29 nM 7.43 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
MCF7 IC50 = 45.22 nM 7.34 Cytotoxicity against human MCF7 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