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Compound Detail

CHEMBL319187

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CN(C)CCN1C(=O)c2c(NC(=O)C(C)(C)C)ccc3cc4c(c(c23)C1=O)CCCC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319187
Phase Preclinical
Structure Type MOL
InChI Key XPEXBNVYHUDWOA-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.86
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.76
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 C25H31N3O3
MW 421.54
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.75

Activity Summary

IC50 10 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OVCAR-3
CHEMBL614213
 IC50 6.18 6.18 656.0 1
Unchecked
CHEMBL612545
 IC50 6.12 6.12 750.0 1
WiDr
CHEMBL614647
 IC50 6.12 6.11 750.0 2
MCF7
CHEMBL387
 IC50 6.02 5.87 950.0 3
L1210
CHEMBL386
 IC50 5.76 5.71 1749.0 2
UACC-375
CHEMBL614127
 IC50 5.06 5.06 8752.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OVCAR-3 IC50 = 656.0 nM 6.18 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214
WiDr IC50 = 750.0 nM 6.12 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
Unchecked IC50 = 750.0 nM 6.12 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
WiDr IC50 = 800.0 nM 6.1 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
MCF7 IC50 = 950.0 nM 6.02 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
MCF7 IC50 = 1300.0 nM 5.89 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
L1210 IC50 = 1749.0 nM 5.76 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
MCF7 IC50 = 2000.0 nM 5.7 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
L1210 IC50 = 2186.0 nM 5.66 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
UACC-375 IC50 = 8752.0 nM 5.06 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 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