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Compound Detail

CHEMBL3706595

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COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c3Nc3ccccc3S4)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3706595
Phase Preclinical
Structure Type MOL
InChI Key CSLHVZLXSFVZER-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

555.7
MW (Da)
6.72
ALogP
7
HBA
2
HBD
72.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H33N3O4S
MW 555.70
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.96

Activity Summary

EC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHRC5 cell line
CHEMBL614457
 EC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHRC5 cell line EC50 = 180.0 nM 6.75 Reversal of sensitivity of multidrug resistant chinese hamster ovary cell line C... 7608906

Literature References

PubMed DOI Target Context # Activities
7608906 10.1021/jm00013a017 CHRC5 cell line 1

Data from ChEMBL 36 via Core Engine