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Compound Detail

CHEMBL318380

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CN(C)CCN1C(=O)c2cccc3c2c(cc2c(Cl)cccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318380
Phase Preclinical
Structure Type MOL
InChI Key CAKXOJFFTHNJBL-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

352.8
MW (Da)
3.80
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN2O2
MW 352.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.82

Activity Summary

IC50 10 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.72 7.3467 19.0 3
WiDr
CHEMBL614647
 IC50 7.7 7.33 20.0 2
Unchecked
CHEMBL612545
 IC50 7.66 7.66 22.0 1
L1210
CHEMBL386
 IC50 6.29 6.2 513.0 2
UACC-375
CHEMBL614127
 IC50 6.29 6.29 513.0 1
OVCAR-3
CHEMBL614213
 IC50 6.29 6.29 513.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 19.0 nM 7.72 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
WiDr IC50 = 20.0 nM 7.7 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
Unchecked IC50 = 22.0 nM 7.66 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
MCF7 IC50 = 60.0 nM 7.22 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
MCF7 IC50 = 80.0 nM 7.1 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
WiDr IC50 = 110.0 nM 6.96 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
UACC-375 IC50 = 513.0 nM 6.29 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
OVCAR-3 IC50 = 513.0 nM 6.29 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214
L1210 IC50 = 513.0 nM 6.29 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
L1210 IC50 = 769.0 nM 6.11 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 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