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

CHEMBL318355

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
CN(C)CCN1C(=O)c2cccc3c2c(cc2c([N+](=O)[O-])cccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318355
Phase Preclinical
Structure Type MOL
InChI Key UCGQTHBTYUCMGR-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.06
ALogP
5
HBA
0
HBD
83.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O4
MW 363.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.95

Activity Summary

IC50 10 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.3 7.3 50.0 2
OVCAR-3
CHEMBL614213
 IC50 7.3 7.3 50.0 1
WiDr
CHEMBL614647
 IC50 6.87 6.815 135.0 2
MCF7
CHEMBL387
 IC50 6.82 6.78 150.0 3
Unchecked
CHEMBL612545
 IC50 6.81 6.81 154.0 1
UACC-375
CHEMBL614127
 IC50 6.76 6.76 175.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OVCAR-3 IC50 = 50.0 nM 7.3 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214
L1210 IC50 = 50.0 nM 7.3 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
L1210 IC50 = 50.0 nM 7.3 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
WiDr IC50 = 135.0 nM 6.87 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
MCF7 IC50 = 150.0 nM 6.82 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
Unchecked IC50 = 154.0 nM 6.81 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
MCF7 IC50 = 170.0 nM 6.77 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
UACC-375 IC50 = 175.0 nM 6.76 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
WiDr IC50 = 175.0 nM 6.76 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
MCF7 IC50 = 180.0 nM 6.75 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214

Literature References

PubMed DOI Target Context # Activities
10956214 10.1021/jm9905817 MCF7 3
10956214 10.1021/jm9905817 L1210 2
10956214 10.1021/jm9905817 WiDr 2
10956214 10.1021/jm9905817 UACC-375 1
10956214 10.1021/jm9905817 OVCAR-3 1
10956214 10.1021/jm9905817 Unchecked 1

Data from ChEMBL 36 via Core Engine