Compound Detail
CHEMBL5180672
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CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN2C(=O)CC(SCCC(=O)NC(Cc3cn(CCOCCOCCNCCCCCCOc4cc(OCCCc5c(C)n[nH]c5C)cc(C(=O)O)c4)nn3)C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C2=O)C(C)C)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL5180672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQUSLCDBIVPGER-AORLGBQOSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
2608.1
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.99
Kd 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 8.99 | 8.955 | 1.0 | 2 |
| HeLa CHEMBL399 | IC50 | 6.59 | 6.34 | 259.3 | 2 |
| DU-145 CHEMBL613508 | IC50 | 6.38 | 6.14 | 421.0 | 2 |
| Transthyretin CHEMBL3194 | Kd | 6.35 | 6.35 | 447.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 1.02 | nM | 8.99 | Cytotoxicity against human LNCaP cells assessed as reduction in cell viability i... | 36327103 |
| LNCaP | IC50 | = | 1.19 | nM | 8.92 | Cytotoxicity against human LNCaP cells assessed as reduction in cell viability i... | 36327103 |
| HeLa | IC50 | = | 259.26 | nM | 6.59 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 36327103 |
| DU-145 | IC50 | = | 421.0 | nM | 6.38 | Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... | 36327103 |
| Transthyretin | Kd | = | 447.8 | nM | 6.35 | Binding affinity to human TTR incubated for 20 mins by fluorescence polarization... | 36327103 |
| HeLa | IC50 | = | 815.83 | nM | 6.09 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 36327103 |
| DU-145 | IC50 | = | 1251.0 | nM | 5.9 | Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... | 36327103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36327103 | 10.1021/acs.jmedchem.2c01423 | ADMET | 9 |
| 36327103 | 10.1021/acs.jmedchem.2c01423 | LNCaP | 4 |
| 36327103 | 10.1021/acs.jmedchem.2c01423 | Transthyretin | 3 |
| 36327103 | 10.1021/acs.jmedchem.2c01423 | DU-145 | 2 |
| 36327103 | 10.1021/acs.jmedchem.2c01423 | HeLa | 2 |
Data from ChEMBL 36 via Core Engine