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Compound Detail

CHEMBL1946360

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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)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946360
Phase Preclinical
Structure Type MOL
InChI Key KVRNENLMSBQOLS-QZYHMLJCSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

690.7
MW (Da)
2.99
ALogP
10
HBA
1
HBD
146.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H33F3N4O7
MW 690.68
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 0.82

Activity Summary

IC50 9 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.38 8.38 4.2 1
HeLa
CHEMBL399
 IC50 8.1 8.1 7.9 1
KB
CHEMBL398
 IC50 7.93 7.93 11.7 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.65 7.65 22.3 1
KETR3
CHEMBL614637
 IC50 7.54 7.54 28.9 1
Bel-7402
CHEMBL614279
 IC50 7.53 7.53 29.7 1
A2780
CHEMBL614004
 IC50 7.4 7.4 39.8 1
HCT-8
CHEMBL613510
 IC50 7.36 7.36 43.3 1
A549
CHEMBL392
 IC50 7.11 7.11 77.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4.2 nM 8.38 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
HeLa IC50 = 7.9 nM 8.1 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
KB IC50 = 11.7 nM 7.93 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
NON-PROTEIN TARGET IC50 = 22.34 nM 7.65 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
KETR3 IC50 = 28.88 nM 7.54 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
Bel-7402 IC50 = 29.68 nM 7.53 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
A2780 IC50 = 39.79 nM 7.4 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
HCT-8 IC50 = 43.29 nM 7.36 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268
A549 IC50 = 77.08 nM 7.11 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