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Compound Detail

CHEMBL544036

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Cl.O[C@H](CCCN1CCC2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544036
Phase Preclinical
Structure Type MOL
InChI Key XWUJADFHIUACCE-OHYTUHLJSA-N
Parent Compound CHEMBL1192748
Active Moiety CHEMBL1192748
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
5.93
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28ClF3N2O
MW 488.98
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 25.0 nM 7.6 Inhibition of [3H]spiroperidol (0.5 nM) binding to dopamine receptor from rat st... 3941416

Literature References

PubMed DOI Target Context # Activities
3941416 10.1021/jm00151a002 Rattus norvegicus 3
3941416 10.1021/jm00151a002 Dopamine receptor 1

Data from ChEMBL 36 via Core Engine