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Compound Detail

CHEMBL299903

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O=C(CCCN1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)NC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299903
Phase Preclinical
Structure Type MOL
InChI Key ZHKOPWXKEUTUQW-RSXGOPAZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
5.50
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.63
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 C27H33F2N3O
MW 453.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 12.0 nM 7.92 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
3941416 10.1021/jm00151a002 Mus musculus 1

Data from ChEMBL 36 via Core Engine