Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL127686

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127686
Phase Preclinical
Structure Type BOTH
InChI Key IFHSSGUGRIXWQU-NSTWBPGMSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

738.9
MW (Da)
2.27
ALogP
8
HBA
2
HBD
164.2
PSA (Ų)
0.46
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 C40H50N8O6
MW 738.89
Aromatic Rings 2
Heavy Atoms 54
NP-Likeness 0.75

Activity Summary

Ki 6 meas. best 8.14
IC50 3 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL3996
 Ki 8.14 8.14 7.3 2
Oxytocin receptor
CHEMBL3996
 IC50 7.75 7.75 18.0 1
Vasopressin V1a receptor
CHEMBL2868
 Ki 6.43 6.43 370.0 1
Vasopressin V2 receptor
CHEMBL3766
 Ki 6.27 6.18 540.0 2
Vasopressin V1 receptor
CHEMBL2095221
 Ki 6.14 6.14 730.0 1
Vasopressin V1a receptor
CHEMBL2868
 IC50 5.89 5.89 1300.0 1
Vasopressin V2 receptor
CHEMBL3766
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 7.3 nM 8.14 Binding affinity towards rat uterine receptor was determined using [3H]oxytocin ... 1331448
Oxytocin receptor Ki = 7.3 nM 8.14 Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor 2163451
Oxytocin receptor IC50 = 18.0 nM 7.75 Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor... 1331448
Vasopressin V1a receptor Ki = 370.0 nM 6.43 Binding affinity towards rat liver V1a receptor was determined using [3H]arginin... 1331448
Vasopressin V2 receptor Ki = 540.0 nM 6.27 Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin... 2163451
Vasopressin V1 receptor Ki = 730.0 nM 6.14 Inhibition of [3H]arginine vasopressin binding to rat liver Vasopressin V1 recep... 2163451
Vasopressin V2 receptor Ki = 820.0 nM 6.09 Binding affinity towards rat kidney V2 receptor was determined using [3H]arginin... 1331448
Vasopressin V1a receptor IC50 = 1300.0 nM 5.89 Concentration required to displace 50% of [3H]arginine vasopressin from rat live... 1331448
Vasopressin V2 receptor IC50 = 2300.0 nM 5.64 Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medu... 1331448

Literature References

PubMed DOI Target Context # Activities
1331448 10.1021/jm00099a019 Oxytocin receptor 2
1331448 10.1021/jm00099a019 Vasopressin V1a receptor 2
1331448 10.1021/jm00099a019 Vasopressin V2 receptor 2
2163451 10.1021/jm00169a001 Oxytocin receptor 1
2163451 10.1021/jm00169a001 Vasopressin V1 receptor 1
2163451 10.1021/jm00169a001 Vasopressin V2 receptor 1
2163451 10.1021/jm00169a001 No relevant target 1

Data from ChEMBL 36 via Core Engine