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Compound Detail

CHEMBL1705910

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O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1705910
Phase Preclinical
Structure Type MOL
InChI Key DDOZONCQZRKYCR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
2.12
ALogP
7
HBA
1
HBD
74.9
PSA (Ų)
0.43
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 C25H27FN6O2
MW 462.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.03

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 IC50 4.82 4.82 15200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor IC50 = 15200.0 nM 4.82 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -

Data from ChEMBL 36 via Core Engine