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

CHEMBL1946361

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](CNC(=O)/C=C/c4ccnc5ccccc45)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946361
Phase Preclinical
Structure Type MOL
InChI Key UEOLDNJYTKZURX-GMVAAHRMSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

673.7
MW (Da)
2.52
ALogP
11
HBA
1
HBD
159.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H35N5O7
MW 673.73
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness 0.92

Activity Summary

IC50 10 meas. best 8.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.65 8.65 2.2 1
KB
CHEMBL398
 IC50 8.24 8.24 5.7 1
HeLa
CHEMBL399
 IC50 8.08 8.08 8.3 1
KETR3
CHEMBL614637
 IC50 7.94 7.94 11.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.77 7.7 17.1 2
A2780
CHEMBL614004
 IC50 7.76 7.76 17.5 1
HCT-8
CHEMBL613510
 IC50 7.74 7.74 18.2 1
Bel-7402
CHEMBL614279
 IC50 7.74 7.74 18.2 1
A549
CHEMBL392
 IC50 7.45 7.45 35.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2.23 nM 8.65 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
KB IC50 = 5.7 nM 8.24 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
HeLa IC50 = 8.33 nM 8.08 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
KETR3 IC50 = 11.49 nM 7.94 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
NON-PROTEIN TARGET IC50 = 17.09 nM 7.77 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
A2780 IC50 = 17.46 nM 7.76 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
HCT-8 IC50 = 18.21 nM 7.74 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268
Bel-7402 IC50 = 18.16 nM 7.74 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
NON-PROTEIN TARGET IC50 = 23.42 nM 7.63 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
A549 IC50 = 35.74 nM 7.45 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