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Compound Detail

CHEMBL3943478

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COc1ccc(OC2CCN(c3nc4c(nc3NC3CCC3)CN(C(C)=O)CC4)CC2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3943478
Phase Preclinical
Structure Type MOL
InChI Key FWBUWGUMMSYEGD-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
3.54
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.69
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 C25H32FN5O3
MW 469.56
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.12

Activity Summary

IC50 4 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 6
CHEMBL3714130
 IC50 10.7 10.7 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 = 0.0199 nM 10.7 GPR6 In Vitro Assay (A.1): This cell based assay measures the ability of compoun... -

Data from ChEMBL 36 via Core Engine