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Compound Detail

CHEMBL105035

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COc1cccc2c1cc1c3c(cccc32)C(=O)N(CCN(C)C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105035
Phase Preclinical
Structure Type MOL
InChI Key OJEGFDLAYUPGOR-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.16
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.54
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 C21H20N2O3
MW 348.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.44

Activity Summary

IC50 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OVCAR-3
CHEMBL614213
 IC50 7.7 7.7 20.0 1
L1210
CHEMBL386
 IC50 6.28 6.045 520.0 2
UACC-375
CHEMBL614127
 IC50 6.28 6.28 520.0 1
MCF7
CHEMBL387
 IC50 6.09 6.07 820.0 3
Unchecked
CHEMBL612545
 IC50 6.06 6.06 870.0 1
WiDr
CHEMBL614647
 IC50 6.05 5.97 900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OVCAR-3 IC50 = 20.0 nM 7.7 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214
UACC-375 IC50 = 520.0 nM 6.28 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
L1210 IC50 = 520.0 nM 6.28 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
MCF7 IC50 = 820.0 nM 6.09 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
MCF7 IC50 = 860.0 nM 6.07 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
Unchecked IC50 = 870.0 nM 6.06 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
MCF7 IC50 = 900.0 nM 6.05 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
WiDr IC50 = 900.0 nM 6.05 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
WiDr IC50 = 1300.0 nM 5.89 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
L1210 IC50 = 1560.0 nM 5.81 Tested for inhibitory activity against murine cell line L12110, a strain resista... 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