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Compound Detail

CHEMBL3937916

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CC1(C)Cc2cc(Cl)cc(N3CCC4(CCC(CC(=O)O)CC4)CC3)c2O1

Basic Information

ChEMBL ID CHEMBL3937916
Phase Preclinical
Structure Type MOL
InChI Key NUGWEZBZPNGBKL-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
5.31
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.76
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30ClNO3
MW 391.94
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.06

Activity Summary

EC50 5 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 4
CHEMBL2052036
EC50 6.17 5.785 670.0 2
Free fatty acid receptor 4
CHEMBL5339
EC50 5.54 5.51 2850.0 3

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
28105274 10.1021/acsmedchemlett.6b00360 Free fatty acid receptor 4 4
28105274 10.1021/acsmedchemlett.6b00360 Free fatty acid receptor 1 1

Data from ChEMBL 36 via Core Engine