Compound Detail
CHEMBL4161021
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CC[C@H](C)[C@@H](OC(=O)/C=C\c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4161021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLBGDRJUWRFEDQ-QPAOXQKGSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
887.1
MW (Da)
3.38
ALogP
10
HBA
2
HBD
192.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.57
EC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 10 CHEMBL2321628 | IC50 | 5.57 | 5.57 | 2710.0 | 1 |
| Substance-K receptor CHEMBL2327 | IC50 | 5.34 | 5.34 | 4610.0 | 1 |
| Oxytocin receptor CHEMBL2049 | IC50 | 5.24 | 5.24 | 5760.0 | 1 |
| Atypical chemokine receptor 3 CHEMBL2010631 | EC50 | 5.23 | 5.23 | 5920.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.83 | 4.83 | 14900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 10 | IC50 | = | 2710.0 | nM | 5.57 | Antagonist activity at human CCR10 expressed in human U2OS cells assessed as inh... | 30015488 |
| Substance-K receptor | IC50 | = | 4610.0 | nM | 5.34 | Antagonist activity at human TACR2 expressed in CHOK1 cells assessed as substanc... | 30015488 |
| Oxytocin receptor | IC50 | = | 5760.0 | nM | 5.24 | Antagonist activity at human OXTR expressed in CHOK1 cells assessed as oxytocin-... | 30015488 |
| Atypical chemokine receptor 3 | EC50 | = | 5920.0 | nM | 5.23 | Agonist activity at human CXCR7 expressed in CHOK1 cells assessed as induction o... | 30015488 |
| MDA-MB-231 | IC50 | = | 14900.0 | nM | 4.83 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 30015488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30015488 | 10.1021/acs.jmedchem.8b00885 | MDA-MB-231 | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Substance-K receptor | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Oxytocin receptor | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | C-C chemokine receptor type 10 | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Atypical chemokine receptor 3 | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Somatostatin receptor type 3 | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Kallikrein-7 | 1 |
Data from ChEMBL 36 via Core Engine