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Compound Detail

CHEMBL1946680

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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)c4cnccn4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946680
Phase Preclinical
Structure Type MOL
InChI Key PAZFWOJQWGSLCU-TVJXPIDLSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

598.6
MW (Da)
0.37
ALogP
12
HBA
1
HBD
171.9
PSA (Ų)
0.46
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 C31H30N6O7
MW 598.62
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 0.86

Activity Summary

IC50 10 meas. best 8.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.81 8.365 1.5 2
KETR3
CHEMBL614637
 IC50 8.79 8.79 1.6 1
KB
CHEMBL398
 IC50 8.73 8.73 1.9 1
Bel-7402
CHEMBL614279
 IC50 8.73 8.73 1.9 1
A549
CHEMBL392
 IC50 8.72 8.72 1.9 1
HeLa
CHEMBL399
 IC50 8.72 8.72 1.9 1
MCF7
CHEMBL387
 IC50 8.51 8.51 3.1 1
A2780
CHEMBL614004
 IC50 8.14 8.14 7.2 1
HCT-8
CHEMBL613510
 IC50 7.98 7.98 10.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1.53 nM 8.81 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
KETR3 IC50 = 1.61 nM 8.79 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
Bel-7402 IC50 = 1.87 nM 8.73 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
KB IC50 = 1.85 nM 8.73 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
A549 IC50 = 1.89 nM 8.72 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22284268
HeLa IC50 = 1.89 nM 8.72 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
MCF7 IC50 = 3.06 nM 8.51 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
A2780 IC50 = 7.17 nM 8.14 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
HCT-8 IC50 = 10.53 nM 7.98 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268
NON-PROTEIN TARGET IC50 = 12.11 nM 7.92 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 A549 2
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 HeLa 1
22284268 10.1016/j.ejmech.2012.01.017 KB 1

Data from ChEMBL 36 via Core Engine