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Compound Detail

CHEMBL434825

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CCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434825
Phase Preclinical
Structure Type MOL
InChI Key QDFJWQQNNXWJLH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.53
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO4S
MW 401.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL3996
 IC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor IC50 = 5400.0 nM 5.27 Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine... 1331449

Literature References

PubMed DOI Target Context # Activities
1331449 10.1021/jm00099a020 Vasopressin receptor 2
1331449 10.1021/jm00099a020 Oxytocin receptor 1

Data from ChEMBL 36 via Core Engine