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Compound Detail

CHEMBL4111282

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COc1ccc2c3c1O[C@H]1C(O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4111282
Phase Preclinical
Structure Type MOL
InChI Key LHTAJTFGGUDLRH-LIAWFRAQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
0.84
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NO4
MW 317.39
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.14

Activity Summary

EC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 5.5 5.5 3162.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 3162.0 nM 5.5 HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... -

Data from ChEMBL 36 via Core Engine