Compound Detail
CHEMBL1387835
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COc1c(N2CCN(C(S)=NCc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
Basic Information
| ChEMBL ID | CHEMBL1387835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJUHANIGRUFSBE-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
4.18
ALogP
6
HBA
2
HBD
87.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.97
EC50 2 meas. best 4.81
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10798.0 | nM | 4.97 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
| NS3 | IC50 | = | 14945.0 | nM | 4.83 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Unchecked | EC50 | = | 15430.0 | nM | 4.81 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Unchecked | EC50 | = | 17930.0 | nM | 4.75 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Unchecked | IC50 | = | 31950.0 | nM | 4.5 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
| Unchecked | IC50 | = | 36100.0 | nM | 4.44 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
| Unchecked | IC50 | = | 43280.0 | nM | 4.36 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
| Unchecked | IC50 | = | 90390.0 | nM | 4.04 | PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... | - |
Data from ChEMBL 36 via Core Engine