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Compound Detail

CHEMBL4068768

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Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068768
Phase Preclinical
Structure Type MOL
InChI Key LXSXQRYHXVQMTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.90
ALogP
8
HBA
1
HBD
93.0
PSA (Ų)
0.51
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 C22H24N6O2S
MW 436.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile salt export pump
CHEMBL6020
 IC50 4.99 4.99 10300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile salt export pump IC50 = 10300.0 nM 4.99 Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane ves... 20829430

Literature References

PubMed DOI Target Context # Activities
20829430 10.1093/toxsci/kfq269 Bile salt export pump 1

Data from ChEMBL 36 via Core Engine