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Compound Detail

CHEMBL42100

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COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42100
Phase Preclinical
Structure Type MOL
InChI Key MNBZOHWPIKXASF-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
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 -0.43

Activity Summary

IC50 12 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OVCAR-3
CHEMBL614213
 IC50 8.89 8.89 1.3 1
A549
CHEMBL392
 IC50 8.66 8.66 2.2 1
L1210
CHEMBL386
 IC50 8.59 8.5 2.6 2
Unchecked
CHEMBL612545
 IC50 8.41 8.41 3.9 1
Tumor cell line
CHEMBL614310
 IC50 8.34 8.34 4.6 1
UACC-375
CHEMBL614127
 IC50 8.11 8.11 7.8 1
MCF7
CHEMBL387
 IC50 7.85 7.38 14.0 3
WiDr
CHEMBL614647
 IC50 7.77 7.625 17.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OVCAR-3 IC50 = 1.3 nM 8.89 Inhibitory activity against OVCAR-3 cell line 8648600
A549 IC50 = 2.2 nM 8.66 Tested against A549 lung carcinoma in the sulforhodamine B assay. 8648600
L1210 IC50 = 2.6 nM 8.59 Inhibitory activity against sensitive L1210 cell lines 8648600
L1210 IC50 = 3.9 nM 8.41 Inhibitory activity against resistant murine leukemia L1210 cell lines. 8648600
Unchecked IC50 = 3.9 nM 8.41 An average for IC50 values in the two solid tumor cell lines and sensitive L1210... 8648600
Tumor cell line IC50 = 4.6 nM 8.34 An average for IC50 values in the two solid tumor cell lines. 8648600
UACC-375 IC50 = 7.8 nM 8.11 Inhibitory activity against AUC375 cell line 8648600
MCF7 IC50 = 14.0 nM 7.85 Tested against MXF7 breast carcinoma (sensitive) cell line in the sulforhodamine... 8648600
WiDr IC50 = 17.0 nM 7.77 Tested against WiDr colon (sensitive) in the sulforhodamine B assay. 8648600
MCF7 IC50 = 19.0 nM 7.72 Tested against MXF7 breast carcinoma (mitoxantrone resistant)cell line in the su... 8648600
WiDr IC50 = 33.0 nM 7.48 Tested against WiDr colon carcinoma (resistant) in the sulforhodamine B assay. 8648600
MCF7 IC50 = 270.0 nM 6.57 Tested against MXF7 breast carcinoma (doxorubicin resistant) cell line in the su... 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