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

CHEMBL1946679

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)c4cc5ccccc5[nH]4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946679
Phase Preclinical
Structure Type MOL
InChI Key VNIOZOQHEOJELK-VEBUABNOSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

635.7
MW (Da)
2.06
ALogP
10
HBA
2
HBD
161.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H33N5O7
MW 635.68
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 0.93

Activity Summary

IC50 10 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.28 8.28 5.3 1
A2780
CHEMBL614004
 IC50 7.95 7.95 11.2 1
Bel-7402
CHEMBL614279
 IC50 7.94 7.94 11.5 1
KB
CHEMBL398
 IC50 7.83 7.83 14.9 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.76 7.67 17.5 2
KETR3
CHEMBL614637
 IC50 7.71 7.71 19.7 1
MCF7
CHEMBL387
 IC50 7.64 7.64 22.9 1
A549
CHEMBL392
 IC50 7.46 7.46 35.0 1
HCT-8
CHEMBL613510
 IC50 7.04 7.04 90.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 5.29 nM 8.28 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
A2780 IC50 = 11.15 nM 7.95 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
Bel-7402 IC50 = 11.49 nM 7.94 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
KB IC50 = 14.89 nM 7.83 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
NON-PROTEIN TARGET IC50 = 17.48 nM 7.76 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
KETR3 IC50 = 19.68 nM 7.71 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
MCF7 IC50 = 22.85 nM 7.64 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
NON-PROTEIN TARGET IC50 = 26.27 nM 7.58 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
A549 IC50 = 34.95 nM 7.46 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22284268
HCT-8 IC50 = 90.51 nM 7.04 Cytotoxicity against human HCT8 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