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Compound Detail

CHEMBL1790937

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CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1790937
Phase Preclinical
Structure Type BOTH
InChI Key WCNGAVKBHXZVJO-DGPYOIOTSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

755.9
MW (Da)
1.94
ALogP
7
HBA
5
HBD
192.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H53N9O6
MW 755.92
Aromatic Rings 3
Heavy Atoms 55
NP-Likeness 0.67

Activity Summary

IC50 5 meas. best 7.82
Ki 3 meas. best 8.22
Kd 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 Kd 8.6 7.33 2.5 2
Oxytocin receptor
CHEMBL3996
 Ki 8.22 8.22 6.0 1
Oxytocin receptor
CHEMBL2049
 Ki 8.03 7.9 9.4 2
Oxytocin receptor
CHEMBL3996
 IC50 7.82 7.82 15.0 1
Rattus norvegicus
CHEMBL376
 IC50 7.17 7.17 67.0 1
Vasopressin V2 receptor
CHEMBL3766
 IC50 5.51 5.395 3100.0 2
Vasopressin V1a receptor
CHEMBL2868
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus Kd = 2.512 nM 8.6 pA2 value was determined from regression analysis of log (dose ratio-1) vs -log ... 1331448
Oxytocin receptor Ki = 6.0 nM 8.22 Compound was evaluated for OT receptor affinity by displacement of [3H]OT from b... 1331448
Oxytocin receptor Ki = 9.4 nM 8.03 Compound was evaluated for OT receptor affinity by displacement of [3H]OT from b... 1331448
Oxytocin receptor IC50 = 15.0 nM 7.82 Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor... 1331448
Oxytocin receptor Ki = 17.0 nM 7.77 Compound was evaluated for OT receptor affinity by displacement of [3H]OT from b... 1331448
Rattus norvegicus IC50 = 67.0 nM 7.17 Compound was evaluated for the inhibition of accumulation of total [3H]inositol ... 1331448
Rattus norvegicus Kd = 870.96 nM 6.06 pA2 value by AVP (V1a) stimulated contraction of the isolated rat tail artery 1331448
Vasopressin V2 receptor IC50 = 3100.0 nM 5.51 Ability to inhibit AVP stimulation of adenylate cyclase activity in the rat kidn... 1331448
Vasopressin V2 receptor IC50 = 5200.0 nM 5.28 Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medu... 1331448
Vasopressin V1a receptor IC50 = 7400.0 nM 5.13 Concentration required to displace 50% of [3H]arginine vasopressin from rat live... 1331448

Literature References

PubMed DOI Target Context # Activities
1331448 10.1021/jm00099a019 Oxytocin receptor 4
1331448 10.1021/jm00099a019 Rattus norvegicus 4
1331448 10.1021/jm00099a019 Vasopressin V2 receptor 2
1331448 10.1021/jm00099a019 Vasopressin V1a receptor 1
1331448 10.1021/jm00099a019 No relevant target 1

Data from ChEMBL 36 via Core Engine