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Compound Detail

CHEMBL367751

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COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC

Basic Information

ChEMBL ID CHEMBL367751
Phase Preclinical
Structure Type MOL
InChI Key KNDXQXFWDHGPRX-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
4.01
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26BrFN2O4
MW 481.36
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
IC50 5.66 5.66 2210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor IC50 = 2210.0 nM 5.66 Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was det... 1672158

Literature References

PubMed DOI Target Context # Activities
1672158 10.1021/jm00107a012 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine