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Compound Detail

CHEMBL1946531

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

Basic Information

ChEMBL ID CHEMBL1946531
Phase Preclinical
Structure Type MOL
InChI Key ROJBPGIYKFIJPO-LUVDPRQJSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

592.6
MW (Da)
1.67
ALogP
11
HBA
1
HBD
155.3
PSA (Ų)
0.47
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N4O8
MW 592.65
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 1.13

Activity Summary

IC50 9 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 8.27 8.27 5.4 1
HeLa
CHEMBL399
 IC50 8.13 8.13 7.4 1
MCF7
CHEMBL387
 IC50 8.05 8.05 8.9 1
KETR3
CHEMBL614637
 IC50 7.89 7.89 12.9 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.73 7.455 18.4 2
A2780
CHEMBL614004
 IC50 7.64 7.64 22.7 1
KB
CHEMBL398
 IC50 7.53 7.53 29.4 1
A549
CHEMBL392
 IC50 7.46 7.46 34.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 5.38 nM 8.27 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
HeLa IC50 = 7.41 nM 8.13 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
MCF7 IC50 = 8.89 nM 8.05 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
KETR3 IC50 = 12.94 nM 7.89 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
NON-PROTEIN TARGET IC50 = 18.43 nM 7.73 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
A2780 IC50 = 22.69 nM 7.64 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
KB IC50 = 29.44 nM 7.53 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
A549 IC50 = 34.27 nM 7.46 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22284268
NON-PROTEIN TARGET IC50 = 66.25 nM 7.18 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 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