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Compound Detail

CHEMBL1946682

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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)c4ccccn4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946682
Phase Preclinical
Structure Type MOL
InChI Key QZQJFIZNMPSSFP-XHVFSLISSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

597.6
MW (Da)
0.97
ALogP
11
HBA
1
HBD
159.0
PSA (Ų)
0.48
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 C32H31N5O7
MW 597.63
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 0.89

Activity Summary

IC50 10 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 8.42 8.42 3.8 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.18 7.835 6.6 2
HeLa
CHEMBL399
 IC50 8.14 8.14 7.3 1
KB
CHEMBL398
 IC50 8.04 8.04 9.2 1
A2780
CHEMBL614004
 IC50 7.92 7.92 11.9 1
KETR3
CHEMBL614637
 IC50 7.82 7.82 15.1 1
MCF7
CHEMBL387
 IC50 7.81 7.81 15.6 1
HCT-8
CHEMBL613510
 IC50 7.66 7.66 22.1 1
A549
CHEMBL392
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 3.8 nM 8.42 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
NON-PROTEIN TARGET IC50 = 6.57 nM 8.18 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
HeLa IC50 = 7.27 nM 8.14 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
KB IC50 = 9.17 nM 8.04 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
A2780 IC50 = 11.95 nM 7.92 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
KETR3 IC50 = 15.07 nM 7.82 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
MCF7 IC50 = 15.61 nM 7.81 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
HCT-8 IC50 = 22.08 nM 7.66 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268
A549 IC50 = 30.03 nM 7.52 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22284268
NON-PROTEIN TARGET IC50 = 32.08 nM 7.49 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