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Compound Detail

CHEMBL64803

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O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccccc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64803
Phase Preclinical
Structure Type MOL
InChI Key NTVGSMWQXBXQKA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.44
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32FN3O2
MW 401.53
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 110.0 nM 6.96 Inhibition of [3H]spiperone binding to dopamine receptor from rat corpus striata... 6131130

Literature References

PubMed DOI Target Context # Activities
6131130 10.1021/jm00356a014 Rattus norvegicus 2
6131130 10.1021/jm00356a014 Dopamine receptor 1

Data from ChEMBL 36 via Core Engine