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Compound Detail

CHEMBL105277

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CN(C)CCN1C(=O)c2cc(NC(=O)C(C)(C)C)cc3cc4c(c(c23)C1=O)CCCC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105277
Phase Preclinical
Structure Type MOL
InChI Key HBIMUOLGAQKEED-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 -0.83

Activity Summary

IC50 10 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.07 6.07 850.0 1
L1210
CHEMBL386
 IC50 6.01 5.915 984.0 2
MCF7
CHEMBL387
 IC50 6.0 5.8867 1000.0 3
WiDr
CHEMBL614647
 IC50 5.92 5.87 1200.0 2
UACC-375
CHEMBL614127
 IC50 5.37 5.37 4273.0 1
OVCAR-3
CHEMBL614213
 IC50 5.37 5.37 4273.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 850.0 nM 6.07 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
L1210 IC50 = 984.0 nM 6.01 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
MCF7 IC50 = 1000.0 nM 6.0 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
WiDr IC50 = 1200.0 nM 5.92 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
MCF7 IC50 = 1300.0 nM 5.89 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
L1210 IC50 = 1530.0 nM 5.82 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
WiDr IC50 = 1500.0 nM 5.82 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
MCF7 IC50 = 1700.0 nM 5.77 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
UACC-375 IC50 = 4273.0 nM 5.37 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
OVCAR-3 IC50 = 4273.0 nM 5.37 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 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