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Compound Detail

CHEMBL105443

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CN(C)CCN1C(=O)c2cccc3c2c(cc2cccc(O)c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105443
Phase Preclinical
Structure Type MOL
InChI Key XBPGFTUHTBOUDQ-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.86
ALogP
4
HBA
1
HBD
60.9
PSA (Ų)
0.59
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 C20H18N2O3
MW 334.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.22

Activity Summary

IC50 10 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.8 6.8 160.0 1
WiDr
CHEMBL614647
 IC50 6.58 6.11 260.0 2
MCF7
CHEMBL387
 IC50 6.41 6.26 390.0 3
UACC-375
CHEMBL614127
 IC50 6.39 6.39 405.0 1
L1210
CHEMBL386
 IC50 6.27 6.27 540.0 2
OVCAR-3
CHEMBL614213
 IC50 6.17 6.17 675.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 160.0 nM 6.8 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
WiDr IC50 = 260.0 nM 6.58 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
MCF7 IC50 = 390.0 nM 6.41 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
UACC-375 IC50 = 405.0 nM 6.39 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
L1210 IC50 = 540.0 nM 6.27 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
L1210 IC50 = 540.0 nM 6.27 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
MCF7 IC50 = 625.0 nM 6.2 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
OVCAR-3 IC50 = 675.0 nM 6.17 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214
MCF7 IC50 = 675.0 nM 6.17 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
WiDr IC50 = 2300.0 nM 5.64 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