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

CHEMBL343913

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)c2cccc3cc4ccc([N+](=O)[O-])cc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343913
Phase Preclinical
Structure Type MOL
InChI Key FZHDOFLWEMLXDK-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
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 -0.89

Activity Summary

IC50 14 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.6 8.6 2.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.13 8.125 7.4 2
MCF7
CHEMBL387
 IC50 8.06 7.9333 8.7 3
WiDr
CHEMBL614647
 IC50 8.02 7.575 9.5 2
UACC-375
CHEMBL614127
 IC50 7.75 7.75 18.0 1
OVCAR-3
CHEMBL614213
 IC50 7.64 7.64 23.0 1
L1210
CHEMBL386
 IC50 7.6 7.6 25.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2.5 nM 8.6 Activity against A549 cancer cell line. 8960558
NON-PROTEIN TARGET IC50 = 7.44 nM 8.13 Cytotoxicity against human melanoma cells -
NON-PROTEIN TARGET IC50 = 7.64 nM 8.12 Cytotoxicity against human Ovarian cancer cells -
MCF7 IC50 = 8.7 nM 8.06 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 8960558
WiDr IC50 = 9.5 nM 8.02 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
MCF7 IC50 = 13.0 nM 7.89 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
MCF7 IC50 = 14.0 nM 7.85 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
UACC-375 IC50 = 18.0 nM 7.75 Antitumor activity against human melanoma UACC375 cell line. 8960558
OVCAR-3 IC50 = 23.0 nM 7.64 Antitumor activity against human ovarian OVCAR-3 cell lines. 8960558
L1210 IC50 = 25.0 nM 7.6 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
L1210 IC50 = 25.0 nM 7.6 Antitumor activity against murine leukemia L1210 cell line. 8960558
WiDr IC50 = 74.0 nM 7.13 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr cell line... 8960558

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0554-z NON-PROTEIN TARGET 4
8960558 10.1021/jm960623g MCF7 3
8960558 10.1021/jm960623g L1210 2
8960558 10.1021/jm960623g WiDr 2
8960558 10.1021/jm960623g UACC-375 1
8960558 10.1021/jm960623g OVCAR-3 1
8960558 10.1021/jm960623g Rattus norvegicus 1
8960558 10.1021/jm960623g Unchecked 1
8960558 10.1021/jm960623g A549 1

Data from ChEMBL 36 via Core Engine