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Compound Detail

CHEMBL339093

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CC1(C)C2CC[C@@]1(CS(=O)(=O)NCCC1CCc3ccccc31)C(=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339093
Phase Preclinical
Structure Type MOL
InChI Key DZAYYWWKNAJEMF-MYKUNDNFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
3.42
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO3S
MW 375.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.04

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL3996
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor IC50 = 2200.0 nM 5.66 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