Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5196001

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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](COC(=O)C(=O)CNC(=O)c4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196001
Phase Preclinical
Structure Type MOL
InChI Key OABBGAXHPVKNFT-OPHJYBJGSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

682.7
MW (Da)
0.69
ALogP
13
HBA
1
HBD
189.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H34N4O10
MW 682.69
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 1.01

Activity Summary

IC50 10 meas. best 8.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.67 8.67 2.1 1
A549
CHEMBL392
 IC50 8.67 8.67 2.1 1
KB
CHEMBL398
 IC50 8.67 8.67 2.1 1
HeLa
CHEMBL399
 IC50 8.67 8.67 2.1 1
Unchecked
CHEMBL612545
 IC50 8.67 8.67 2.1 1
HCT-8
CHEMBL613510
 IC50 8.67 8.67 2.1 1
A2780
CHEMBL614004
 IC50 8.67 8.67 2.1 1
Bel-7402
CHEMBL614279
 IC50 8.67 8.67 2.1 1
BGC-823
CHEMBL614526
 IC50 8.67 8.67 2.1 1
KETR3
CHEMBL614637
 IC50 8.67 8.67 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2.12 nM 8.67 Cytotoxicity against human A549 cells assessed as cell growth inhibition 33333398
HCT-8 IC50 = 2.12 nM 8.67 Antiproliferative activity against human HCT-8 cells assessed as cell growth inh... 33333398
MCF7 IC50 = 2.12 nM 8.67 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 33333398
A2780 IC50 = 2.12 nM 8.67 Antiproliferative activity against human A2780 cells assessed as cell growth inh... 33333398
KETR3 IC50 = 2.12 nM 8.67 Antiproliferative activity against human KETR3 cells assessed as cell growth inh... 33333398
Bel-7402 IC50 = 2.12 nM 8.67 Antiproliferative activity against human Bel-7402 cells assessed as cell growth ... 33333398
BGC-823 IC50 = 2.12 nM 8.67 Antiproliferative activity against human BGC-823 cells assessed as cell growth i... 33333398
Unchecked IC50 = 2.12 nM 8.67 Antiproliferative activity against human HELF cells assessed as cell growth inhi... 33333398
HeLa IC50 = 2.12 nM 8.67 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 33333398
KB IC50 = 2.12 nM 8.67 Antiproliferative activity against human KB cells assessed as cell growth inhibi... 33333398

Literature References

PubMed DOI Target Context # Activities
33333398 10.1016/j.ejmech.2020.113092 A549 1
33333398 10.1016/j.ejmech.2020.113092 HCT-8 1
33333398 10.1016/j.ejmech.2020.113092 MCF7 1
33333398 10.1016/j.ejmech.2020.113092 A2780 1
33333398 10.1016/j.ejmech.2020.113092 KETR3 1
33333398 10.1016/j.ejmech.2020.113092 Bel-7402 1
33333398 10.1016/j.ejmech.2020.113092 BGC-823 1
33333398 10.1016/j.ejmech.2020.113092 Unchecked 1
33333398 10.1016/j.ejmech.2020.113092 HeLa 1
33333398 10.1016/j.ejmech.2020.113092 KB 1

Data from ChEMBL 36 via Core Engine