Compound Detail
CHEMBL3291006
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Basic Information
| ChEMBL ID | CHEMBL3291006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPGBTOAGOAJLCR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
361.2
MW (Da)
-0.39
ALogP
5
HBA
5
HBD
170.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | IC50 | 6.42 | 6.42 | 376.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | IC50 | 6.29 | 6.29 | 516.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by s... | 24813742 |
| Carbonic anhydrase 12 | IC50 | = | 376.0 | nM | 6.42 | Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by ... | 24813742 |
| Carbonic anhydrase 14 | IC50 | = | 516.0 | nM | 6.29 | Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by ... | 24813742 |
| 72 kDa type IV collagenase | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of human recombinant MMP-2 pretreated for 30 mins measured 2 to 4 hrs... | 24813742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24813742 | 10.1016/j.bmcl.2014.04.077 | Carbonic anhydrase 1 | 1 |
| 24813742 | 10.1016/j.bmcl.2014.04.077 | Carbonic anhydrase 2 | 1 |
| 24813742 | 10.1016/j.bmcl.2014.04.077 | Carbonic anhydrase 9 | 1 |
| 24813742 | 10.1016/j.bmcl.2014.04.077 | Carbonic anhydrase 12 | 1 |
| 24813742 | 10.1016/j.bmcl.2014.04.077 | Carbonic anhydrase 14 | 1 |
| 24813742 | 10.1016/j.bmcl.2014.04.077 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine