Compound Detail
CHEMBL4127416
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CC1=C(C[C@H](C)O)[C@H](/C=C(C)/C=C(C)/C=C/C(=O)O)[C@@H]2C(=C1)C[C@@H](C)C(=O)[C@H]2C
Basic Information
| ChEMBL ID | CHEMBL4127416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMSUWCOEKCRCEB-XYOUVAGFSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
5.02
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB 3-1 CHEMBL614590 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| L929 CHEMBL612267 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.15 | 5.15 | 7030.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 4.69 | 4.69 | 20300.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.61 | 4.61 | 24300.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.32 | 4.32 | 47700.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.22 | 4.22 | 60300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine