Compound Detail
CHEMBL4127726
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CC(=O)CC1=C(C)C=C2C[C@@H](C)C(=O)[C@@H](C)[C@@H]2[C@H]1/C=C(C)/C=C(C)\C=C\C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4127726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSPOBTULOAJOIR-FFGGKKJLSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
5.23
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.81 | 4.81 | 15400.0 | 1 |
| KB 3-1 CHEMBL614590 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.7 | 4.7 | 20190.0 | 1 |
| L929 CHEMBL612267 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.34 | 4.34 | 45400.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.32 | 4.32 | 47900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 15400.0 | nM | 4.81 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28398049 |
| KB 3-1 | IC50 | = | 17400.0 | nM | 4.76 | Cytotoxicity against human KB3-1 cells assessed as reduction in cell viability a... | 28398049 |
| A-431 | IC50 | = | 17900.0 | nM | 4.75 | Cytotoxicity against human A431 cells assessed as reduction in cell viability af... | 28398049 |
| SK-OV-3 | IC50 | = | 20190.0 | nM | 4.7 | Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability a... | 28398049 |
| L929 | IC50 | = | 24700.0 | nM | 4.61 | Cytotoxicity against mouse L929 cells assessed as reduction in cell viability af... | 28398049 |
| PC-3 | IC50 | = | 45400.0 | nM | 4.34 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... | 28398049 |
| A549 | IC50 | = | 47900.0 | nM | 4.32 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 28398049 |
Literature References
Data from ChEMBL 36 via Core Engine