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

CHEMBL4586497

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
N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586497
Phase Preclinical
Structure Type MOL
InChI Key STGUYDBOODQBDF-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

377.8
MW (Da)
4.62
ALogP
5
HBA
1
HBD
102.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12ClN3O3
MW 377.79
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

IC50 10 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 7.65 7.65 22.3 1
Unchecked
CHEMBL612545
 IC50 7.34 7.1733 46.0 3
A2780
CHEMBL614004
 IC50 7.21 7.21 61.1 1
PANC-1
CHEMBL614139
 IC50 7.18 7.18 65.9 1
EA.hy 926
CHEMBL4296410
 IC50 7.04 7.04 90.8 1
HCT-116
CHEMBL394
 IC50 6.95 6.95 112.0 1
HT-29
CHEMBL384
 IC50 6.68 6.68 209.0 1
518A2
CHEMBL4483222
 IC50 6.65 6.65 225.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 22.3 nM 7.65 Antiproliferative activity against human DLD1 cells after 72 hrs by MTT assay 30503940
Unchecked IC50 = 46.0 nM 7.34 Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assa... 30503940
A2780 IC50 = 61.1 nM 7.21 Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay 30503940
PANC-1 IC50 = 65.9 nM 7.18 Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay 30503940
Unchecked IC50 = 73.3 nM 7.13 Antiproliferative activity against human KB-V1/Vbl cells after 72 hrs by MTT ass... 30503940
Unchecked IC50 = 88.5 nM 7.05 Antiproliferative activity against human MCF7/Topo cells after 72 hrs by MTT ass... 30503940
EA.hy 926 IC50 = 90.8 nM 7.04 Antiproliferative activity against human EAhy926 cells after 72 hrs by MTT assay 30503940
HCT-116 IC50 = 112.0 nM 6.95 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30503940
HT-29 IC50 = 209.0 nM 6.68 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503940
518A2 IC50 = 225.0 nM 6.65 Antiproliferative activity against human 518A2 cells after 72 hrs by MTT assay 30503940

Literature References

PubMed DOI Target Context # Activities
30503940 10.1016/j.ejmech.2018.11.055 HT-29 14
30503940 10.1016/j.ejmech.2018.11.055 Chorioallantoic membrane 7
30503940 10.1016/j.ejmech.2018.11.055 518A2 4
30503940 10.1016/j.ejmech.2018.11.055 Unchecked 3
30503940 10.1016/j.ejmech.2018.11.055 A2780 1
30503940 10.1016/j.ejmech.2018.11.055 DLD-1 1
30503940 10.1016/j.ejmech.2018.11.055 EA.hy 926 1
30503940 10.1016/j.ejmech.2018.11.055 PANC-1 1
30503940 10.1016/j.ejmech.2018.11.055 HCT-116 1

Data from ChEMBL 36 via Core Engine