Compound Detail
CHEMBL5083184
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C=CC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3\NC(=O)C(C)=C3C=C)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
Basic Information
| ChEMBL ID | CHEMBL5083184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJDJRWBCNPRKRW-IFADSCNNSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
4.53
ALogP
4
HBA
6
HBD
164.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.15
IC50 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | Kd | 6.15 | 6.15 | 710.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.34 | 5.34 | 4580.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.26 | 5.26 | 5460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | Kd | = | 710.0 | nM | 6.15 | Binding affinity to human wild type P2X7R assessed as dissociation constant by m... | 34543755 |
| Unchecked | IC50 | = | 4580.0 | nM | 5.34 | Inhibition of N-terminal 6His-TEV-tagged recombinant human GPX4-U46C-C10A-C66A m... | 38145603 |
| Unchecked | Kd | = | 5460.0 | nM | 5.26 | Binding affinity to human P2X7R K311A mutant assessed as dissociation constant b... | 34543755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34543755 | 10.1016/j.bmcl.2021.128361 | P2X purinoceptor 7 | 9 |
| 34543755 | 10.1016/j.bmcl.2021.128361 | MC-38 | 5 |
| 34543755 | 10.1016/j.bmcl.2021.128361 | Mus musculus | 5 |
| 34543755 | 10.1016/j.bmcl.2021.128361 | Unchecked | 5 |
| 34543755 | 10.1016/j.bmcl.2021.128361 | HT-29 | 3 |
| 34543755 | 10.1016/j.bmcl.2021.128361 | CT26 | 2 |
| 38145603 | 10.1016/j.ejmech.2023.116044 | Unchecked | 2 |
| 34543755 | 10.1016/j.bmcl.2021.128361 | RKO | 1 |
| 34543755 | 10.1016/j.bmcl.2021.128361 | HUVEC | 1 |
| 34543755 | 10.1016/j.bmcl.2021.128361 | B16 | 1 |
| 34543755 | 10.1016/j.bmcl.2021.128361 | 4T1 | 1 |
Data from ChEMBL 36 via Core Engine