Compound Detail
CHEMBL359159
ITACONATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL359159 |
| Name | ITACONATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVHBHZANLOWSRM-UHFFFAOYSA-N |
1
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
130.1
MW (Da)
0.10
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas.
IC50 2 meas. best 4.53
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate lyase 1 CHEMBL4295587 | IC50 | 4.53 | 4.53 | 29400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate lyase 1 | IC50 | = | 29400.0 | nM | 4.53 | Inhibition of Mycobacterium tuberculosis ICL1 expressed in Escherichia coli BL21... | 30108733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34046597 | 10.1039/d0md00301h | Unchecked | 15 |
| 30108733 | 10.1039/C7MD00456G | Isocitrate lyase 1 | 3 |
| 7853346 | 10.1021/jm00003a016 | ATP-citrate synthase | 2 |
| 16246554 | 10.1016/j.bmcl.2005.09.052 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 18407691 | 10.1021/np078015z | Isocitrate lyase | 1 |
| 18341287 | 10.1021/np0780147 | Isocitrate lyase | 1 |
| 38128237 | 10.1016/j.ejmech.2023.116058 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine