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Compound Detail

CHEMBL106541

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CC(=O)Nc1ccc2cc3c(c4c2c1C(=O)N(CCN(C)C)C4=O)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106541
Phase Preclinical
Structure Type MOL
InChI Key ZLAKOTAWVNHBRQ-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
2.83
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.83
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 C22H25N3O3
MW 379.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 10 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WiDr
CHEMBL614647
 IC50 7.51 7.065 31.0 2
Unchecked
CHEMBL612545
 IC50 7.5 7.5 32.0 1
L1210
CHEMBL386
 IC50 7.44 7.33 36.0 2
MCF7
CHEMBL387
 IC50 7.4 7.23 40.0 3
OVCAR-3
CHEMBL614213
 IC50 7.32 7.32 48.0 1
UACC-375
CHEMBL614127
 IC50 6.88 6.88 132.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WiDr IC50 = 31.0 nM 7.51 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
Unchecked IC50 = 32.0 nM 7.5 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
L1210 IC50 = 36.0 nM 7.44 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
MCF7 IC50 = 40.0 nM 7.4 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
MCF7 IC50 = 40.0 nM 7.4 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
OVCAR-3 IC50 = 48.0 nM 7.32 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214
L1210 IC50 = 60.0 nM 7.22 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
MCF7 IC50 = 130.0 nM 6.89 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
UACC-375 IC50 = 132.0 nM 6.88 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
WiDr IC50 = 240.0 nM 6.62 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