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Compound Detail

CHEMBL3980789

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CC1c2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CCN1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3980789
Phase Preclinical
Structure Type MOL
InChI Key WWPMMCYXCUAIQH-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
3.36
ALogP
7
HBA
1
HBD
87.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27F4N5O3S
MW 517.55
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

IC50 4 meas. best 10.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 6
CHEMBL3714130
 IC50 10.06 10.06 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 6 IC50 = 0.087 nM 10.06 GPR6 In Vitro Assay (A.1): This cell based assay measures the ability of compoun... -

Data from ChEMBL 36 via Core Engine