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Compound Detail

CHEMBL4111582

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CN1CCc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4111582
Phase Preclinical
Structure Type MOL
InChI Key GZJWUTGKWXOMFU-OAQYLSRUSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.24
ALogP
5
HBA
1
HBD
44.3
PSA (Ų)
0.77
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 C23H28F3N5
MW 431.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

IC50 4 meas. best 10.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 6
CHEMBL3714130
 IC50 10.58 10.58 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 6 IC50 = 0.0265 nM 10.58 GPR6 In Vitro Assay (A.1): This cell based assay measures the ability of compoun... -

Data from ChEMBL 36 via Core Engine