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Compound Detail

CHEMBL1946681

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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)c4ccco4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946681
Phase Preclinical
Structure Type MOL
InChI Key KRMSRWROMTWJCN-HPGFDKJQSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

586.6
MW (Da)
1.17
ALogP
11
HBA
1
HBD
159.2
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 C31H30N4O8
MW 586.60
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 0.92

Activity Summary

IC50 10 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 9.02 9.02 0.9 1
Bel-7402
CHEMBL614279
 IC50 8.91 8.91 1.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.78 8.285 1.7 2
HeLa
CHEMBL399
 IC50 8.59 8.59 2.6 1
KETR3
CHEMBL614637
 IC50 8.52 8.52 3.0 1
KB
CHEMBL398
 IC50 8.45 8.45 3.5 1
A2780
CHEMBL614004
 IC50 8.41 8.41 3.9 1
HCT-8
CHEMBL613510
 IC50 7.91 7.91 12.4 1
MCF7
CHEMBL387
 IC50 7.82 7.82 15.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 0.95 nM 9.02 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22284268
Bel-7402 IC50 = 1.22 nM 8.91 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
NON-PROTEIN TARGET IC50 = 1.68 nM 8.78 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
HeLa IC50 = 2.58 nM 8.59 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
KETR3 IC50 = 3.01 nM 8.52 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
KB IC50 = 3.55 nM 8.45 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
A2780 IC50 = 3.87 nM 8.41 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
HCT-8 IC50 = 12.41 nM 7.91 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268
MCF7 IC50 = 15.31 nM 7.82 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
NON-PROTEIN TARGET IC50 = 16.04 nM 7.79 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