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Compound Detail

CHEMBL2348508

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COc1cc(Br)c(OCc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348508
Phase Preclinical
Structure Type MOL
InChI Key KXMUIOVTYHFCKL-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.8
MW (Da)
4.78
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23BrClNO4
MW 456.76
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urotensin-2 receptor
CHEMBL3764
 IC50 6.17 6.17 669.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urotensin-2 receptor IC50 = 669.0 nM 6.17 Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed i... 23453841

Literature References

PubMed DOI Target Context # Activities
23453841 10.1016/j.bmcl.2013.01.105 Urotensin-2 receptor 2
23453841 10.1016/j.bmcl.2013.01.105 Liver microsomes 1

Data from ChEMBL 36 via Core Engine