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Compound Detail

CHEMBL40515

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CN(C)CCOc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40515
Phase Preclinical
Structure Type MOL
InChI Key FVXAPSUTPGIHSL-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
3.09
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O3
MW 405.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.53

Activity Summary

IC50 12 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 9.7 9.295 0.2 2
A549
CHEMBL392
 IC50 9.24 9.24 0.6 1
WiDr
CHEMBL614647
 IC50 8.62 8.31 2.4 2
MCF7
CHEMBL387
 IC50 8.41 8.29 3.9 3
Unchecked
CHEMBL612545
 IC50 7.68 7.68 21.0 1
UACC-375
CHEMBL614127
 IC50 7.51 7.51 31.0 1
OVCAR-3
CHEMBL614213
 IC50 7.51 7.51 31.0 1
Tumor cell line
CHEMBL614310
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 0.2 nM 9.7 Inhibitory activity against sensitive L1210 cell lines 8648600
A549 IC50 = 0.58 nM 9.24 Compound tested against A549 lung carcinoma in the sulforhodamine B assay. 8648600
L1210 IC50 = 1.3 nM 8.89 Inhibitory activity against resistant murine leukemia L1210 cell lines. 8648600
WiDr IC50 = 2.4 nM 8.62 Compound tested against WiDr colon (sensitive) in the sulforhodamine B assay. 8648600
MCF7 IC50 = 3.9 nM 8.41 Tested against MXF7 breast carcinoma (sensitive) cell line in the sulforhodamine... 8648600
MCF7 IC50 = 3.9 nM 8.41 Tested against MXF7 breast carcinoma (mitoxantrone resistant)cell line in the su... 8648600
MCF7 IC50 = 8.9 nM 8.05 Tested against MXF7 breast carcinoma (doxorubicin resistant) cell line in the su... 8648600
WiDr IC50 = 10.0 nM 8.0 Compound tested against WiDr colon carcinoma (resistant) in the sulforhodamine B... 8648600
Unchecked IC50 = 21.0 nM 7.68 An average for IC50 values in the two solid tumor cell lines and sensitive L1210... 8648600
UACC-375 IC50 = 31.0 nM 7.51 Inhibitory activity against AUC375 cell line 8648600
OVCAR-3 IC50 = 31.0 nM 7.51 Inhibitory activity against OVCAR-3 cell line 8648600
Tumor cell line IC50 = 31.0 nM 7.51 An average for IC50 values in the two solid tumor cell lines. 8648600

Literature References

PubMed DOI Target Context # Activities
8648600 10.1021/jm950742g L1210 3
8648600 10.1021/jm950742g MCF7 3
8648600 10.1021/jm950742g WiDr 2
8648600 10.1021/jm950742g UACC-375 1
8648600 10.1021/jm950742g OVCAR-3 1
8648600 10.1021/jm950742g Tumor cell line 1
8648600 10.1021/jm950742g A549 1
8648600 10.1021/jm950742g Unchecked 1
8648600 10.1021/jm950742g Rattus norvegicus 1
8648600 10.1021/jm950742g NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine