Compound Detail
CHEMBL5421141
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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 | CHEMBL5421141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKJXAQYJWFBJPH-QNGHTMOBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
16
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
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase S CHEMBL2396508 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase S | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of human PTPsigma | 38427823 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human PTP1B | 38427823 |
Literature References
Data from ChEMBL 36 via Core Engine