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Compound Detail

CHEMBL104859

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Cc1cc(C2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104859
Phase Preclinical
Structure Type MOL
InChI Key IOFJRSRRVPHXOO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
3.71
ALogP
7
HBA
1
HBD
71.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N2O5S
MW 458.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 2300.0 nM 5.64 Compound was tested in vitro for [Ca2+] antagonistic activity in K+-depolarized ... 10447958

Literature References

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

Data from ChEMBL 36 via Core Engine