Compound Detail
CHEMBL3814903
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Basic Information
| ChEMBL ID | CHEMBL3814903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQGOEQIXFUUUQP-CMKODMSKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
4.16
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.61 | 4.61 | 24600.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 30684866 |
| Leishmania amazonensis | IC50 | = | 17100.0 | nM | 4.77 | Antileishmanial activity against transgenic Leishmania amazonensis amastigotes i... | 26905523 |
| Leishmania donovani | IC50 | = | 24600.0 | nM | 4.61 | Antileishmanial activity against Leishmania donovani LV82 promastigotes expressi... | 26905523 |
| HT-29 | IC50 | = | 36000.0 | nM | 4.44 | Cytotoxicity against human HT-29 cells after 72 hrs by SRB assay | 26905523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26905523 | 10.1021/acs.jnatprod.5b01131 | Unchecked | 2 |
| 26905523 | 10.1021/acs.jnatprod.5b01131 | Leishmania donovani | 1 |
| 26905523 | 10.1021/acs.jnatprod.5b01131 | HT-29 | 1 |
| 26905523 | 10.1021/acs.jnatprod.5b01131 | Leishmania amazonensis | 1 |
| 30684866 | 10.1016/j.ejmech.2019.01.028 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine