Compound Detail
CHEMBL4072603
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C[C@H](CCC(=O)NCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4072603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNBRPMMXYVHVDI-VVKMXWJKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
691.8
MW (Da)
7.87
ALogP
5
HBA
3
HBD
99.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in... | 28165241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28165241 | 10.1021/acs.jmedchem.6b01743 | Autotaxin | 1 |
Data from ChEMBL 36 via Core Engine