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Compound Detail

CHEMBL1744280

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CC(c1c[nH]cn1)c1scc(Br)c1Br.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1744280
Phase Preclinical
Structure Type MOL
InChI Key WSYYQOJOKJAXPA-WLHGVMLRSA-N
Parent Compound CHEMBL354729
Active Moiety CHEMBL354729
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

336.1
MW (Da)
4.15
ALogP
2
HBA
1
HBD
28.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12Br2N2O4S
MW 452.12
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.52

Activity Summary

Ki 1 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.37 9.37 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.43 nM 9.37 In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar ra... 11300868

Literature References

PubMed DOI Target Context # Activities
11300868 10.1021/jm0003891 Alpha-1D adrenergic receptor 1
11300868 10.1021/jm0003891 Mus musculus 1

Data from ChEMBL 36 via Core Engine