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Compound Detail

CHEMBL324189

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CC(=O)Nc1ccc2c3c(cc4cccnc42)C(=O)N(CCN(C)C)C(=O)c13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324189
Phase Preclinical
Structure Type MOL
InChI Key MHRFKJZKLMCPGS-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.50
ALogP
5
HBA
1
HBD
82.6
PSA (Ų)
0.56
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 C21H20N4O3
MW 376.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

IC50 10 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.9 6.635 127.0 2
WiDr
CHEMBL614647
 IC50 6.89 6.8 130.0 2
Unchecked
CHEMBL612545
 IC50 6.82 6.82 150.0 1
UACC-375
CHEMBL614127
 IC50 6.67 6.67 212.0 1
MCF7
CHEMBL387
 IC50 6.57 6.56 270.0 3
OVCAR-3
CHEMBL614213
 IC50 6.37 6.37 424.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 127.0 nM 6.9 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
WiDr IC50 = 130.0 nM 6.89 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
Unchecked IC50 = 150.0 nM 6.82 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
WiDr IC50 = 195.0 nM 6.71 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
UACC-375 IC50 = 212.0 nM 6.67 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
MCF7 IC50 = 270.0 nM 6.57 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
MCF7 IC50 = 270.0 nM 6.57 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
MCF7 IC50 = 290.0 nM 6.54 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
OVCAR-3 IC50 = 424.0 nM 6.37 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214
L1210 IC50 = 424.0 nM 6.37 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