Compound Detail
CHEMBL4071045
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NC(=O)[C@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC(=O)CN1C[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC(=O)O)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCC2CCCCC2)C[C@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CSCCC1=O
Basic Information
| ChEMBL ID | CHEMBL4071045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANZRNHPEVLXURS-BHFRBWONSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1864.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 2 CHEMBL2068 | Kd | 7.09 | 7.09 | 81.0 | 1 |
| NF-kappa-B inhibitor alpha CHEMBL2898 | Kd | 6.13 | 6.13 | 741.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 5.44 | 5.44 | 3620.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.85 | 4.85 | 14200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ephrin type-A receptor 2 | Kd | = | 81.0 | nM | 7.09 | Binding affinity to recombinant human GST-tagged EphA2 cytoplasmic domain (560 t... | 29111705 |
| NF-kappa-B inhibitor alpha | Kd | = | 741.0 | nM | 6.13 | Binding affinity to NFKBIA (unknown origin) | 29111705 |
| RAC-alpha serine/threonine-protein kinase | Kd | = | 3620.0 | nM | 5.44 | Binding affinity to AKT1 (unknown origin) | 29111705 |
| Unchecked | Kd | = | 14200.0 | nM | 4.85 | Binding affinity to GST (unknown origin) by fluorescence polarization assay | 29111705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29111705 | 10.1021/acs.jmedchem.7b01280 | Unchecked | 2 |
| 29111705 | 10.1021/acs.jmedchem.7b01280 | C13 | 2 |
| 29111705 | 10.1021/acs.jmedchem.7b01280 | Ephrin type-A receptor 2 | 1 |
| 29111705 | 10.1021/acs.jmedchem.7b01280 | RAC-alpha serine/threonine-protein kinase | 1 |
| 29111705 | 10.1021/acs.jmedchem.7b01280 | NF-kappa-B inhibitor alpha | 1 |
Data from ChEMBL 36 via Core Engine