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Compound Detail

CHEMBL3714875

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CC(O)(C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3714875
Phase Preclinical
Structure Type MOL
InChI Key YLALDPZXHDFNQM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
2.52
ALogP
7
HBA
1
HBD
82.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N2O5
MW 458.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 84
CHEMBL3714079
 IC50 11.0 11.0 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 84 IC50 = 0.01 nM 11.0 Antagonist activity against GPR84 in human buffy coat neutrophils assessed as re... -

Data from ChEMBL 36 via Core Engine