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Compound Detail

CHEMBL1946684

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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)c4nccc5ccccc45)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946684
Phase Preclinical
Structure Type MOL
InChI Key IVQCJVBGQRQIQN-GLXJOHRYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

647.7
MW (Da)
2.12
ALogP
11
HBA
1
HBD
159.0
PSA (Ų)
0.47
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 C36H33N5O7
MW 647.69
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness 0.89

Activity Summary

IC50 8 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.62 7.62 24.2 1
HeLa
CHEMBL399
 IC50 7.57 7.57 26.6 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.23 7.15 58.5 2
KB
CHEMBL398
 IC50 7.12 7.12 75.0 1
Bel-7402
CHEMBL614279
 IC50 7.07 7.07 84.7 1
A549
CHEMBL392
 IC50 7.05 7.05 88.6 1
A2780
CHEMBL614004
 IC50 7.01 7.01 98.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 24.22 nM 7.62 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
HeLa IC50 = 26.64 nM 7.57 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
NON-PROTEIN TARGET IC50 = 58.53 nM 7.23 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
KB IC50 = 74.95 nM 7.12 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
Bel-7402 IC50 = 84.73 nM 7.07 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
NON-PROTEIN TARGET IC50 = 85.37 nM 7.07 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
A549 IC50 = 88.62 nM 7.05 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22284268
A2780 IC50 = 98.05 nM 7.01 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 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