Compound Detail
CHEMBL518243
LITHOSPERMIC ACID Enter ChEMBL ID:
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O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL518243 |
| Name | LITHOSPERMIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJZQBMQZMKFSRV-RGKBJLTCSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
2.77
ALogP
10
HBA
7
HBD
211.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Ki 3 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 7.0 | 7.0 | 101.2 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.57 | 6.57 | 268.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL1075175 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 4.8 | nM | 8.32 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins a... | 26498393 |
| Carbonic anhydrase 4 | Ki | = | 101.2 | nM | 7.0 | Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at... | 26498393 |
| Carbonic anhydrase 7 | Ki | = | 268.3 | nM | 6.57 | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at... | 26498393 |
| NON-PROTEIN TARGET | IC50 | = | 1000.0 | nM | 6.0 | Antioxidant activity against Cu2+-induced lipid peroxidation in human plasma LDL... | 12027757 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of HIV1 integrase activity assessed as suppression of viral replicati... | 27676157 |
| 72 kDa type IV collagenase | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of gelatinolytic activity of MMP2 in rat lung homogenate after 40 min... | 19711986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19217780 | 10.1016/j.bmcl.2009.01.052 | HaCaT | 6 |
| 12027757 | 10.1021/np010538y | NON-PROTEIN TARGET | 2 |
| 19217780 | 10.1016/j.bmcl.2009.01.052 | Unchecked | 1 |
| 19711986 | 10.1021/np800781t | 72 kDa type IV collagenase | 1 |
| 26498393 | 10.1016/j.bmc.2015.10.018 | Carbonic anhydrase 1 | 1 |
| 26498393 | 10.1016/j.bmc.2015.10.018 | Carbonic anhydrase 2 | 1 |
| 26498393 | 10.1016/j.bmc.2015.10.018 | Carbonic anhydrase 4 | 1 |
| 26498393 | 10.1016/j.bmc.2015.10.018 | Carbonic anhydrase 7 | 1 |
| 26498393 | 10.1016/j.bmc.2015.10.018 | Carbonic anhydrase 12 | 1 |
| 27676157 | 10.1021/acs.jmedchem.6b00461 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine