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Compound Detail

CHEMBL3670937

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CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN[C@H](CO)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3670937
Phase Preclinical
Structure Type MOL
InChI Key BNRHMRYRONRUHO-BDNZGDGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
2.78
ALogP
6
HBA
2
HBD
65.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N5O
MW 419.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 4
CHEMBL3638324
 IC50 7.55 7.55 28.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 4 IC50 = 28.0 nM 7.55 Radio Ligand Binding Assay: Serial dilutions of compounds (stock in 10 mM DMSO) ... -

Data from ChEMBL 36 via Core Engine