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Compound Detail

CHEMBL341339

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CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341339
Phase Preclinical
Structure Type MOL
InChI Key XKVDTEPESVJNPJ-NGXZDTIWSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
3.41
ALogP
4
HBA
2
HBD
94.9
PSA (Ų)
0.70
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 C25H33NO5S
MW 459.61
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.68

Activity Summary

Ki 6 meas. best 6.43
IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL3996
 Ki 6.43 6.43 370.0 1
Oxytocin receptor
CHEMBL2049
 Ki 6.28 6.28 530.0 1
Oxytocin receptor
CHEMBL3996
 IC50 6.1 6.1 800.0 1
Vasopressin V1a receptor
CHEMBL1889
 Ki 5.8 5.8 1600.0 1
Vasopressin V2 receptor
CHEMBL1790
 Ki 5.25 5.25 5600.0 1
Vasopressin V1a receptor
CHEMBL2868
 Ki 4.58 4.58 26000.0 1
Vasopressin V2 receptor
CHEMBL3766
 Ki 4.54 4.54 29000.0 1
Vasopressin V2 receptor
CHEMBL3766
 IC50 4.16 4.16 70000.0 1
Vasopressin V1 receptor
CHEMBL2095221
 IC50 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 370.0 nM 6.43 Displacement of [3H]-oxytocin from oxytocin receptor in rat uterus tissue 20550119
Oxytocin receptor Ki = 530.0 nM 6.28 Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue 20550119
Oxytocin receptor IC50 = 800.0 nM 6.1 Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in ... 8258821
Vasopressin V1a receptor Ki = 1600.0 nM 5.8 Displacement of [3H]vasopressin from vasopressin V1a receptor in human liver tis... 20550119
Vasopressin V2 receptor Ki = 5600.0 nM 5.25 Displacement of [3H]vasopressin from vasopressin V2 receptor in human kidney tis... 20550119
Vasopressin V1a receptor Ki = 26000.0 nM 4.58 Displacement of [3H]vasopressin from vasopressin V1a receptor in rat liver tissu... 20550119
Vasopressin V2 receptor Ki = 29000.0 nM 4.54 Displacement of [3H]vasopressin from vasopressin V2 receptor in rat kidney tissu... 20550119
Vasopressin V2 receptor IC50 = 70000.0 nM 4.16 Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat... 8258821
Vasopressin V1 receptor IC50 = 78000.0 nM 4.11 Inhibition of radioligand [3H]AVP binding to the vasopressin V1 receptor in rat ... 8258821

Literature References

PubMed DOI Target Context # Activities
20550119 10.1021/jm901812z Oxytocin receptor 2
20550119 10.1021/jm901812z Vasopressin V1a receptor 2
20550119 10.1021/jm901812z Vasopressin V2 receptor 2
20550119 10.1021/jm901812z Rattus norvegicus 2
20550119 10.1021/jm901812z Unchecked 2
8258821 10.1021/jm00077a002 Oxytocin receptor 1
8258821 10.1021/jm00077a002 Vasopressin V1 receptor 1
8258821 10.1021/jm00077a002 Vasopressin V2 receptor 1

Data from ChEMBL 36 via Core Engine