Compound Detail
CHEMBL3291009
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Basic Information
| ChEMBL ID | CHEMBL3291009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZOCMHFDKYEXMY-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
407.3
MW (Da)
1.27
ALogP
4
HBA
5
HBD
161.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 6.46 | 6.46 | 347.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | IC50 | 6.41 | 6.41 | 386.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | IC50 | 6.14 | 6.14 | 729.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| J774 CHEMBL614123 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human recombinant MMP-2 pretreated for 30 mins measured 2 to 4 hrs... | 24813742 |
| Carbonic anhydrase 9 | IC50 | = | 347.0 | nM | 6.46 | Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by s... | 24813742 |
| Carbonic anhydrase 12 | IC50 | = | 386.0 | nM | 6.41 | Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by ... | 24813742 |
| Carbonic anhydrase 14 | IC50 | = | 729.0 | nM | 6.14 | Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by ... | 24813742 |
| Carbonic anhydrase 2 | IC50 | = | 1410.0 | nM | 5.85 | Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by s... | 24813742 |
| J774 | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against mouse J774 cells assessed as reduction in cell viability | 24813742 |
| Carbonic anhydrase 1 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by s... | 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 |
| 24813742 | 10.1016/j.bmcl.2014.04.077 | J774 | 1 |
Data from ChEMBL 36 via Core Engine