Compound Detail
CHEMBL4126250
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CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(C(=O)NC(=N)N)cc1
Basic Information
| ChEMBL ID | CHEMBL4126250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOJWFEQFNRMAGF-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
2.50
ALogP
8
HBA
7
HBD
203.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Kd 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 8.82 | 8.82 | 1.5 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 1.5 | nM | 8.82 | Inhibition of FITC-geldanamycin binding to recombinant human HSP90alpha expresse... | 29807796 |
| Heat shock protein 75 kDa, mitochondrial | Kd | = | 10.0 | nM | 8.0 | Inhibition of FITC-geldanamycin binding to recombinant human N-terminal His6-tag... | 29807796 |
| Heat shock protein HSP 90-alpha | IC50 | = | 21.0 | nM | 7.68 | Inhibition of FITC-geldanamycin binding to recombinant human HSP90alpha expresse... | 29807796 |
| Heat shock protein 75 kDa, mitochondrial | IC50 | = | 500.0 | nM | 6.3 | Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues... | 29807796 |
| HCT-116 | IC50 | = | 1320.0 | nM | 5.88 | Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay | 29807796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29807796 | 10.1016/j.bmcl.2018.05.031 | HCT-116 | 2 |
| 29807796 | 10.1016/j.bmcl.2018.05.031 | Heat shock protein HSP 90-alpha | 2 |
| 29807796 | 10.1016/j.bmcl.2018.05.031 | ADMET | 2 |
| 29807796 | 10.1016/j.bmcl.2018.05.031 | Heat shock protein 75 kDa, mitochondrial | 2 |
Data from ChEMBL 36 via Core Engine