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Compound Detail

CHEMBL341289

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CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(Cc3c[nH]cn3)C1=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341289
Phase Preclinical
Structure Type MOL
InChI Key ULDLMDSZWNDNIE-RNWQELCDSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

565.7
MW (Da)
3.38
ALogP
5
HBA
2
HBD
115.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39N5O4S
MW 565.74
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.07

Activity Summary

IC50 9 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL3996
 IC50 7.89 7.8367 13.0 3
Vasopressin V1 receptor
CHEMBL2095221
 IC50 6.38 6.28 420.0 3
Vasopressin V2 receptor
CHEMBL3766
 IC50 5.85 5.79 1400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor IC50 = 13.0 nM 7.89 Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in ... 8258821
Oxytocin receptor IC50 = 15.0 nM 7.82 Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in ... 8258821
Oxytocin receptor IC50 = 16.0 nM 7.8 Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in ... 8258821
Vasopressin V1 receptor IC50 = 420.0 nM 6.38 Inhibition of radioligand [3H]AVP binding to the vasopressin V1 receptor in rat ... 8258821
Vasopressin V1 receptor IC50 = 580.0 nM 6.24 Inhibition of radioligand [3H]AVP binding to the vasopressin V1 receptor in rat ... 8258821
Vasopressin V1 receptor IC50 = 600.0 nM 6.22 Inhibition of radioligand [3H]AVP binding to the vasopressin V1 receptor in rat ... 8258821
Vasopressin V2 receptor IC50 = 1400.0 nM 5.85 Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat... 8258821
Vasopressin V2 receptor IC50 = 1500.0 nM 5.82 Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat... 8258821
Vasopressin V2 receptor IC50 = 2000.0 nM 5.7 Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat... 8258821

Literature References

PubMed DOI Target Context # Activities
8258821 10.1021/jm00077a002 Oxytocin receptor 3
8258821 10.1021/jm00077a002 Vasopressin V1 receptor 3
8258821 10.1021/jm00077a002 Vasopressin V2 receptor 3

Data from ChEMBL 36 via Core Engine