Compound Detail
CHEMBL24999
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Basic Information
| ChEMBL ID | CHEMBL24999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSLTYZVXORBNLB-KAYWLYCHSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
508.4
MW (Da)
5.68
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.8
EC50 2 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Substance-P receptor CHEMBL249 | EC50 | 7.61 | 7.61 | 24.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.01 | 7.01 | 98.0 | 1 |
| TAMH CHEMBL4483280 | IC50 | 4.76 | 4.2875 | 17200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 1.6 | nM | 8.8 | Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC... | 14998319 |
| Substance-P receptor | EC50 | = | 24.4 | nM | 7.61 | Displacement of [3H]SR140333 from human recombinant NK1 receptor expressed in CH... | 16562853 |
| Unchecked | EC50 | = | 98.0 | nM | 7.01 | Inhibition of CRT CVIET haplotype mutant in Plasmodium falciparum K1 isolate MRA... | 27173385 |
| TAMH | IC50 | = | 17200.0 | nM | 4.76 | Cytotoxicity against TAMH assessed as reduction in cell viability by CellTiter-G... | 27173385 |
| TAMH | IC50 | = | 64280.0 | nM | 4.19 | Cytotoxicity against TAMH assessed as chloroquine IC50 by measuring reduction in... | 27173385 |
| TAMH | IC50 | = | 78190.0 | nM | 4.11 | Cytotoxicity against TAMH assessed as chloroquine IC50 by measuring reduction in... | 27173385 |
| TAMH | IC50 | = | 80900.0 | nM | 4.09 | Cytotoxicity against TAMH assessed as chloroquine IC50 by measuring reduction in... | 27173385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27173385 | 10.1016/j.ejmech.2016.04.058 | Plasmodium falciparum | 11 |
| 27173385 | 10.1016/j.ejmech.2016.04.058 | Unchecked | 7 |
| 27173385 | 10.1016/j.ejmech.2016.04.058 | Chloroquine resistance transporter | 5 |
| 27173385 | 10.1016/j.ejmech.2016.04.058 | TAMH | 4 |
| 27173385 | 10.1016/j.ejmech.2016.04.058 | No relevant target | 3 |
| 14998319 | 10.1021/jm034219a | Substance-P receptor | 2 |
| 27173385 | 10.1016/j.ejmech.2016.04.058 | ADMET | 2 |
| 16562853 | 10.1021/np058114h | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine