Compound Detail
CHEMBL3354579
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3354579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMVMGIUZDRKYJP-FRGVEXLJSA-N |
4
Targets
6
Activities
3
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
992.2
MW (Da)
-3.58
ALogP
14
HBA
12
HBD
393.7
PSA (Ų)
0.06
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 11.0
IC50 1 meas. best 5.85
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 11.0 | 10.285 | 0.0 | 2 |
| Oxytocin receptor CHEMBL2049 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | EC50 | 8.11 | 8.11 | 7.7 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 0.01 | nM | 11.0 | Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hr... | 24874785 |
| Oxytocin receptor | EC50 | = | 0.27 | nM | 9.57 | Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as ... | 30896946 |
| Oxytocin receptor | Ki | = | 1.4 | nM | 8.85 | Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membr... | 30896946 |
| Vasopressin V1b receptor | EC50 | = | 7.7 | nM | 8.11 | Agonist activity at recombinant human V1b receptor expressed in HEK293 cells ass... | 30896946 |
| Vasopressin V2 receptor | EC50 | = | 500.0 | nM | 6.3 | Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs b... | 24874785 |
| Vasopressin V1a receptor | IC50 | = | 1400.0 | nM | 5.85 | Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 ... | 24874785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24874785 | 10.1021/jm500365s | Vasopressin V2 receptor | 4 |
| 24874785 | 10.1021/jm500365s | Unchecked | 3 |
| 30896946 | 10.1021/acs.jmedchem.8b01691 | Oxytocin receptor | 3 |
| 24874785 | 10.1021/jm500365s | Vasopressin V1a receptor | 2 |
| 24874785 | 10.1021/jm500365s | Vasopressin V1b receptor | 2 |
| 30896946 | 10.1021/acs.jmedchem.8b01691 | Unchecked | 2 |
| 24874785 | 10.1021/jm500365s | Oxytocin receptor | 1 |
| 24874785 | 10.1021/jm500365s | Rattus norvegicus | 1 |
| 30896946 | 10.1021/acs.jmedchem.8b01691 | Vasopressin V1a receptor | 1 |
| 30896946 | 10.1021/acs.jmedchem.8b01691 | Vasopressin V1b receptor | 1 |
Data from ChEMBL 36 via Core Engine