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Compound Detail

CHEMBL1946528

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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/c4ccc(OC)c(OC)c4OC)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946528
Phase Preclinical
Structure Type MOL
InChI Key SCMMNFPJILYTNY-DZUDUHSUSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

712.8
MW (Da)
2.00
ALogP
13
HBA
1
HBD
173.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H40N4O10
MW 712.76
Aromatic Rings 1
Heavy Atoms 52
NP-Likeness 1.09

Activity Summary

IC50 9 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.41 8.41 3.9 1
MCF7
CHEMBL387
 IC50 8.26 8.26 5.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.2 8.2 6.3 1
KB
CHEMBL398
 IC50 8.01 8.01 9.8 1
Bel-7402
CHEMBL614279
 IC50 7.94 7.94 11.4 1
KETR3
CHEMBL614637
 IC50 7.81 7.81 15.5 1
HCT-8
CHEMBL613510
 IC50 7.56 7.56 27.4 1
A2780
CHEMBL614004
 IC50 7.47 7.47 33.7 1
A549
CHEMBL392
 IC50 7.09 7.09 81.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 3.85 nM 8.41 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
MCF7 IC50 = 5.44 nM 8.26 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
NON-PROTEIN TARGET IC50 = 6.27 nM 8.2 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
KB IC50 = 9.85 nM 8.01 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
Bel-7402 IC50 = 11.43 nM 7.94 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
KETR3 IC50 = 15.47 nM 7.81 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
HCT-8 IC50 = 27.36 nM 7.56 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268
A2780 IC50 = 33.74 nM 7.47 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
A549 IC50 = 81.82 nM 7.09 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