Compound Detail
CHEMBL2037378
LACCACID ACID A Enter ChEMBL ID:
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CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1
Basic Information
| ChEMBL ID | CHEMBL2037378 |
| Name | LACCACID ACID A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHLWXZNPOVMUFQ-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
537.4
MW (Da)
1.73
ALogP
10
HBA
8
HBD
239.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.41
IC50 2 meas. best 6.41
Ki 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| G-protein coupled receptor 35 CHEMBL1293267 | EC50 | 6.41 | 5.35 | 390.0 | 2 |
| G-protein coupled receptor 35 CHEMBL1293267 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | Ki | = | 300.0 | nM | 6.52 | Competitive inhibition of DNMT1 (unknown origin) | 37874155 |
| G-protein coupled receptor 35 | EC50 | = | 390.0 | nM | 6.41 | Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic... | 24900447 |
| G-protein coupled receptor 35 | IC50 | = | 390.0 | nM | 6.41 | Desensitization of GPR35 receptor in human HT-29 cells assessed as inhibition of... | 24900447 |
| G-protein coupled receptor 35 | EC50 | = | 51500.0 | nM | 4.29 | Agonist activity at GPR35 receptor in human U2OS cells coexpressing Gal4-VP16-TE... | 24900447 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of HIV-1 RNase H using 5'-GAUCUGAGCCUGGGAGCU-3'-FAM RNA/BHQ-5'-AGCTCC... | 37874155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900447 | 10.1021/ml2003058 | G-protein coupled receptor 35 | 6 |
| 37874155 | 10.1021/acs.jnatprod.3c00662 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 37874155 | 10.1021/acs.jnatprod.3c00662 | Unchecked | 1 |
| 37874155 | 10.1021/acs.jnatprod.3c00662 | Human immunodeficiency virus 1 | 1 |
| 37874155 | 10.1021/acs.jnatprod.3c00662 | DNA (cytosine-5)-methyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine