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Compound Detail

CHEMBL323455

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CN(C)CCN1C(=O)c2cccc3c2c(cc2cccc([N+](=O)[O-])c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323455
Phase Preclinical
Structure Type MOL
InChI Key ULWAXWKALARQKV-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 -0.88

Activity Summary

IC50 10 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.44 6.3367 360.0 3
L1210
CHEMBL386
 IC50 6.3 6.21 501.0 2
OVCAR-3
CHEMBL614213
 IC50 6.2 6.2 626.0 1
UACC-375
CHEMBL614127
 IC50 6.12 6.12 751.0 1
WiDr
CHEMBL614647
 IC50 6.1 5.86 800.0 2
Unchecked
CHEMBL612545
 IC50 6.02 6.02 950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 360.0 nM 6.44 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
MCF7 IC50 = 440.0 nM 6.36 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
L1210 IC50 = 501.0 nM 6.3 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
MCF7 IC50 = 620.0 nM 6.21 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
OVCAR-3 IC50 = 626.0 nM 6.2 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214
UACC-375 IC50 = 751.0 nM 6.12 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
L1210 IC50 = 751.0 nM 6.12 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
WiDr IC50 = 800.0 nM 6.1 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
Unchecked IC50 = 950.0 nM 6.02 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
WiDr IC50 = 2400.0 nM 5.62 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 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