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Compound Detail

CHEMBL1744276

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CCc1cc(Cc2c[nH]cn2)c(CC)s1.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1744276
Phase Preclinical
Structure Type MOL
InChI Key AFOLDXIGCWUIFT-WLHGVMLRSA-N
Parent Compound CHEMBL424210
Active Moiety CHEMBL424210
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

220.3
MW (Da)
3.19
ALogP
2
HBA
1
HBD
28.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2O4S
MW 336.41
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.79

Activity Summary

Ki 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.4 nM 9.4 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 Rattus norvegicus 1
11300868 10.1021/jm0003891 Mus musculus 1

Data from ChEMBL 36 via Core Engine