Compound Detail
CHEMBL4449755
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CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@@H]5C(=O)NC(=O)[C@H]5C(=O)[C@@H]2[C@@H]43)[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL4449755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKJXAQYJWFBJPH-HUZMGXJZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
5.54
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase S CHEMBL2396508 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase S | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of human PTPsigma | 38427823 |
| HCT-116 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity in human HCT116 cells assessed as reduction in cell viability incub... | 31251621 |
| MDA-MB-435 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity in human MDA-MB-435 cells assessed as reduction in cell viability i... | 31251621 |
| NCI-H460 | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity in human NCI-H460 cells assessed as reduction in cell viability inc... | 31251621 |
| MDA-MB-231 | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | 31251621 |
Literature References
Data from ChEMBL 36 via Core Engine