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Compound Detail

CHEMBL17198

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Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(C(F)(F)F)cc3)CC1)[C@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17198
Phase Preclinical
Structure Type MOL
InChI Key XHLOCBFQAFTPDM-MJGOQNOKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
3.19
ALogP
5
HBA
3
HBD
73.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3NO4
MW 409.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.53

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20.0 nM 7.7 Displacement of racemic [3H]CP-101606 from rat forebrain membrane N-methyl-D-asp... 9544217

Literature References

PubMed DOI Target Context # Activities
9544217 10.1021/jm9707986 Unchecked 1
9544217 10.1021/jm9707986 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine