Compound Detail
CHEMBL4446403
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CCc1c2c(nc3ccc(OC(=O)N4CCC(NC(=O)c5noc(-c6cc(C(C)C)c(O)cc6O)c5-c5ccc(CN6CCOCC6)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
Basic Information
| ChEMBL ID | CHEMBL4446403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLEUNBAPHHUIIU-MPLRIKRWSA-N |
6
Targets
6
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
939.0
MW (Da)
6.72
ALogP
15
HBA
4
HBD
219.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.21 | 6.21 | 614.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.19 | 6.19 | 644.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.95 | 5.95 | 1114.0 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 5.17 | 5.17 | 6802.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.13 | 5.13 | 7357.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 172231.41 | ng.hr.mL-1 | Mus musculus |
| CL | 6.905 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 2.6 | hr | Homo sapiens |
| T1/2 | 1.72 | hr | Mus musculus |
| T1/2 | 24.0 | hr | - |
| T1/2 | 24.0 | hr | - |
| T1/2 | 24.0 | hr | Mus musculus |
| T1/2 | 24.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 164.0 | nM | 6.79 | Inhibition of recombinant human full length HSP90 alpha expressed in Escherichia... | 32352777 |
| HCT-116 | IC50 | = | 614.0 | nM | 6.21 | Antiproliferative activity against human HCT116 cells assessed as reduction in c... | 32352777 |
| MIA PaCa-2 | IC50 | = | 644.0 | nM | 6.19 | Antiproliferative activity against human MIAPaCa2 cells assessed as reduction in... | 32352777 |
| A549 | IC50 | = | 1114.0 | nM | 5.95 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 32352777 |
| CAPAN-1 | IC50 | = | 6802.0 | nM | 5.17 | Antiproliferative activity against human Capan1 cells assessed as reduction in c... | 32352777 |
| L02 | IC50 | = | 7357.0 | nM | 5.13 | Cytotoxicity agains human HL7702 cells assessed as reduction in cell viability a... | 32352777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32352777 | 10.1021/acs.jmedchem.0c00305 | ADMET | 16 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | HCT-116 | 6 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | Heat shock protein HSP90 | 6 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | A549 | 4 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | CAPAN-1 | 2 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | No relevant target | 2 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | DNA topoisomerase 1 | 2 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | Heat shock protein HSP 90-alpha | 1 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | MIA PaCa-2 | 1 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | L02 | 1 |
Data from ChEMBL 36 via Core Engine