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Compound Detail

CHEMBL281053

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C1=Cc2ccccc2C2(OC[C@H]([C@@H]3CCCCN3)O2)c2ccccc21

Basic Information

ChEMBL ID CHEMBL281053
Phase Preclinical
Structure Type MOL
InChI Key VTMCNFHFOHBLOZ-LEWJYISDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.93
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.86
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 C22H23NO2
MW 333.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.80

Activity Summary

Ki 1 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
Ki 6.49 6.49 325.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus Ki = 325.0 nM 6.49 Displacement of [3H]TCP from PCP receptor in tissue preparation of whole rat bra... 1349351

Literature References

PubMed DOI Target Context # Activities
1349351 10.1021/jm00086a001 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine