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Compound Detail

CHEMBL30585

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CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c[nH]nc2C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30585
Phase Preclinical
Structure Type MOL
InChI Key YEZFFCMYTNWVJG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
5.04
ALogP
5
HBA
1
HBD
75.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H37N3O3S
MW 435.63
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.3 5.3 5056.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 5056.0 nM 5.3 Inhibition of [Ca2+] induced contraction of K+ depolarized rat aorta by 50% 8496910

Literature References

PubMed DOI Target Context # Activities
8496910 10.1021/jm00062a015 Unchecked 1
8496910 10.1021/jm00062a015 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine