Compound Detail
CHEMBL4126187
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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 | CHEMBL4126187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSPOBTULOAJOIR-DMMUAFCBSA-N |
8
Targets
8
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 8 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB 3-1 CHEMBL614590 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| L929 CHEMBL612267 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.64 | 4.64 | 22900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine