Compound Detail
CHEMBL4447474
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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@@]5(O)C=C(C(=O)N5)C(=O)[C@@H]2[C@@H]43)[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL4447474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLDBYBFRGSYHAF-YSCVJVDNSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
5.40
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Receptor-type tyrosine-protein phosphatase S CHEMBL2396508 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| SNB-19 CHEMBL614164 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine