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Compound Detail

CHEMBL186684

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CC(C)C[C@H](NC(=O)Cc1ccc(C(=O)O)c(OCCF)c1)c1ccccc1N1CCCCC1

Basic Information

ChEMBL ID CHEMBL186684
Phase Preclinical
Structure Type MOL
InChI Key SOUVIYRQMIWZAJ-QHCPKHFHSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
5.17
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35FN2O4
MW 470.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.55
Kd 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-binding cassette sub-family C member 8
CHEMBL2071
Kd 6.87 6.87 134.0 1
ATP-binding cassette sub-family C member 8
CHEMBL2071
IC50 6.55 6.55 281.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
15380228 10.1016/j.bmcl.2004.07.059 ATP-binding cassette sub-family C member 8 2

Data from ChEMBL 36 via Core Engine