Compound Detail
CHEMBL3633777
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Basic Information
| ChEMBL ID | CHEMBL3633777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFSPROBIMFEXRO-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
286.4
MW (Da)
1.39
ALogP
3
HBA
3
HBD
66.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.16
Ki 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.31 | 7.31 | 49.4 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.02 | 6.02 | 964.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.13 | 4.93 | 7400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 49.4 | nM | 7.31 | Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing ... | 26520662 |
| Carbonic anhydrase 9 | Ki | = | 964.0 | nM | 6.02 | Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing ... | 26520662 |
| Mycobacterium tuberculosis | IC50 | = | 6900.0 | nM | 5.16 | Antitubercular activity against Mycobacterium tuberculosis M299 assessed as redu... | 34890996 |
| RAW264.7 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of NO production in mouse RAW264.7 cells incubated for 24 hrs by Grie... | 34890996 |
| RAW264.7 | IC50 | = | 18700.0 | nM | 4.73 | Anti-inflammatory activity against LPS-stimulated mouse RAW264.7 cells assessed ... | 34890996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34890996 | 10.1016/j.bmc.2021.116506 | RAW264.7 | 6 |
| 34890996 | 10.1016/j.bmc.2021.116506 | Mycobacterium tuberculosis | 5 |
| 26520662 | 10.1016/j.bmcl.2015.10.021 | Carbonic anhydrase 9 | 2 |
| 34890996 | 10.1016/j.bmc.2021.116506 | ADMET | 2 |
| 26520662 | 10.1016/j.bmcl.2015.10.021 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine