Compound Detail
CHEMBL1825043
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Basic Information
| ChEMBL ID | CHEMBL1825043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GANAQXGHGKBVKP-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
235.3
MW (Da)
2.99
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 5.01 | 5.01 | 9770.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 4.02 | 4.02 | 96100.0 | 1 |
| P388 CHEMBL389 | IC50 | 4.0 | 4.0 | 99100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 9770.0 | nM | 5.01 | Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate ... | 21703734 |
| Leishmania donovani | IC50 | = | 85000.0 | nM | 4.07 | Antileishmanial activity against Leishmania donovani promastigotes assessed as p... | 36760749 |
| B16-F10 | IC50 | = | 96100.0 | nM | 4.02 | Antitumor activity against mouse B16F10 cells incubated for 72 hrs by MTT assay | 29198863 |
| P388 | IC50 | = | 99100.0 | nM | 4.0 | Antitumor activity against mouse P388 cells incubated for 72 hrs by MTT assay | 29198863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22981330 | 10.1016/j.bmcl.2012.08.067 | Sodium channel protein type 8 subunit alpha | 2 |
| 21703734 | 10.1016/j.ejmech.2011.05.074 | Aromatase | 1 |
| 21944473 | 10.1016/j.ejmech.2011.09.013 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 1 |
| 21944473 | 10.1016/j.ejmech.2011.09.013 | Mycobacterium tuberculosis | 1 |
| 22616902 | 10.1021/jm300260v | Indoleamine 2,3-dioxygenase 1 | 1 |
| 29198863 | 10.1016/j.bmcl.2017.11.038 | B16-F10 | 1 |
| 29198863 | 10.1016/j.bmcl.2017.11.038 | P388 | 1 |
| 29198863 | 10.1016/j.bmcl.2017.11.038 | HL-60 | 1 |
| 29198863 | 10.1016/j.bmcl.2017.11.038 | KB | 1 |
| 29198863 | 10.1016/j.bmcl.2017.11.038 | HT-1080 | 1 |
| 29198863 | 10.1016/j.bmcl.2017.11.038 | MCF7 | 1 |
| 29198863 | 10.1016/j.bmcl.2017.11.038 | DLD-1 | 1 |
| 29198863 | 10.1016/j.bmcl.2017.11.038 | NUGC-3 | 1 |
| 29198863 | 10.1016/j.bmcl.2017.11.038 | Unchecked | 1 |
| 36760749 | 10.1039/d2md00324d | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine