Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL43809

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CSc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43809
Phase Preclinical
Structure Type MOL
InChI Key QMMPNWZCSHBSEC-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.87
ALogP
4
HBA
0
HBD
40.6
PSA (Ų)
0.40
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 C21H20N2O2S
MW 364.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.72

Activity Summary

IC50 12 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 9.43 9.355 0.4 2
A549
CHEMBL392
 IC50 8.38 8.38 4.2 1
OVCAR-3
CHEMBL614213
 IC50 8.06 8.06 8.7 1
Unchecked
CHEMBL612545
 IC50 8.01 8.01 9.7 1
MCF7
CHEMBL387
 IC50 8.0 7.76 10.0 3
WiDr
CHEMBL614647
 IC50 7.92 7.555 12.0 2
Tumor cell line
CHEMBL614310
 IC50 7.85 7.85 14.0 1
UACC-375
CHEMBL614127
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 0.37 nM 9.43 Inhibitory activity against sensitive L1210 cell lines 8648600
L1210 IC50 = 0.52 nM 9.28 Inhibitory activity against resistant murine leukemia L1210 cell lines. 8648600
A549 IC50 = 4.2 nM 8.38 Tested against A549 lung carcinoma in the sulforhodamine B assay. 8648600
OVCAR-3 IC50 = 8.7 nM 8.06 Inhibitory activity against OVCAR-3 cell line 8648600
Unchecked IC50 = 9.7 nM 8.01 An average for IC50 values in the two solid tumor cell lines and sensitive L1210... 8648600
MCF7 IC50 = 10.0 nM 8.0 Tested against MXF7 breast carcinoma (sensitive) cell line in the sulforhodamine... 8648600
MCF7 IC50 = 12.0 nM 7.92 Tested against MXF7 breast carcinoma (doxorubicin resistant) cell line in the su... 8648600
WiDr IC50 = 12.0 nM 7.92 Tested against WiDr colon (sensitive) in the sulforhodamine B assay. 8648600
Tumor cell line IC50 = 14.0 nM 7.85 An average for IC50 values in the two solid tumor cell lines. 8648600
UACC-375 IC50 = 20.0 nM 7.7 Inhibitory activity against AUC375 cell line 8648600
MCF7 IC50 = 44.0 nM 7.36 Tested against MXF7 breast carcinoma (mitoxantrone resistant)cell line in the su... 8648600
WiDr IC50 = 64.0 nM 7.19 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 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