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Compound Detail

CHEMBL42201

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CCSc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42201
Phase Preclinical
Structure Type MOL
InChI Key CICRGMDIVMCXIQ-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
4.26
ALogP
4
HBA
0
HBD
40.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O2S
MW 378.50
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.97

Activity Summary

IC50 11 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.35 8.35 4.5 1
L1210
CHEMBL386
 IC50 8.32 8.27 4.8 2
OVCAR-3
CHEMBL614213
 IC50 7.72 7.72 19.0 1
MCF7
CHEMBL387
 IC50 7.7 7.4333 20.0 3
Unchecked
CHEMBL612545
 IC50 7.39 7.39 41.0 1
Tumor cell line
CHEMBL614310
 IC50 7.24 7.24 58.0 1
UACC-375
CHEMBL614127
 IC50 7.01 7.01 97.0 1
WiDr
CHEMBL614647
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4.5 nM 8.35 Tested against A549 lung carcinoma in the sulforhodamine B assay. 8648600
L1210 IC50 = 4.8 nM 8.32 Inhibitory activity against resistant murine leukemia L1210 cell lines. 8648600
L1210 IC50 = 6.0 nM 8.22 Inhibitory activity against sensitive L1210 cell lines 8648600
OVCAR-3 IC50 = 19.0 nM 7.72 Inhibitory activity against OVCAR-3 cell line 8648600
MCF7 IC50 = 20.0 nM 7.7 Tested against MXF7 breast carcinoma (sensitive) cell line in the sulforhodamine... 8648600
MCF7 IC50 = 33.0 nM 7.48 Tested against MXF7 breast carcinoma (mitoxantrone resistant)cell line in the su... 8648600
Unchecked IC50 = 41.0 nM 7.39 An average for IC50 values in the two solid tumor cell lines and sensitive L1210... 8648600
Tumor cell line IC50 = 58.0 nM 7.24 An average for IC50 values in the two solid tumor cell lines. 8648600
MCF7 IC50 = 75.0 nM 7.12 Tested against MXF7 breast carcinoma (doxorubicin resistant) cell line in the su... 8648600
UACC-375 IC50 = 97.0 nM 7.01 Inhibitory activity against AUC375 cell line 8648600
WiDr IC50 = 110.0 nM 6.96 Tested against WiDr colon carcinoma (resistant) in the sulforhodamine B assay. 8648600

Literature References

PubMed DOI Target Context # Activities
8648600 10.1021/jm950742g MCF7 3
8648600 10.1021/jm950742g L1210 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 WiDr 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