Compound Detail
CHEMBL236138
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Basic Information
| ChEMBL ID | CHEMBL236138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQFWMPUXPLBWTG-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
1
Known Names
Molecular Properties
148.1
MW (Da)
1.81
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.44
Ki 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.44 | 4.44 | 36400.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.44 | 4.43 | 36360.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 36360.0 | nM | 4.44 | Cytotoxicity against human MIA PaCa2 cells after 4 hrs by MTT assay | 17944451 |
| Unchecked | Ki | = | 36400.0 | nM | 4.44 | Inhibition of Malassezia globosa recombinant beta-carbonic anhydrase preincubate... | 28343756 |
| MIA PaCa-2 | IC50 | = | 38058.0 | nM | 4.42 | Cytotoxicity against human MIA PaCa2 cells after 72 hrs by MTT assay | 17944451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28343756 | 10.1016/j.bmc.2017.03.026 | Unchecked | 3 |
| 17944451 | 10.1021/jm070396q | MIA PaCa-2 | 2 |
| 28343756 | 10.1016/j.bmc.2017.03.026 | Carbonic anhydrase 1 | 1 |
| 28343756 | 10.1016/j.bmc.2017.03.026 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine