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Compound Detail

CHEMBL106536

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CC(C)c1cc(C2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(C(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106536
Phase Preclinical
Structure Type MOL
InChI Key RDNYXEDBZMOHTQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
5.34
ALogP
7
HBA
1
HBD
71.5
PSA (Ų)
0.43
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N2O5S
MW 514.69
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.85 6.675 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 140.0 nM 6.85 Compound was tested in vitro for [Ca2+] antagonistic activity in K+-depolarized ... 10447958
Rattus norvegicus IC50 = 320.0 nM 6.5 Compound was tested for [Ca2+] overload inhibitory activity in the veratridine-i... 10447958

Literature References

PubMed DOI Target Context # Activities
10447958 10.1021/jm9900927 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine