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Compound Detail

CHEMBL3985327

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CC1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3985327
Phase Preclinical
Structure Type MOL
InChI Key WEPYKHOJTKMFPG-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.86
ALogP
6
HBA
1
HBD
53.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27F4N5O
MW 453.48
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.86

Activity Summary

IC50 4 meas. best 10.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 6
CHEMBL3714130
 IC50 10.63 10.63 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 = 0.0232 nM 10.63 GPR6 In Vitro Assay (A.1): This cell based assay measures the ability of compoun... -

Data from ChEMBL 36 via Core Engine