Compound Detail
CHEMBL187866
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Basic Information
| ChEMBL ID | CHEMBL187866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADYPJKNMIDVKIU-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
233.2
MW (Da)
1.84
ALogP
5
HBA
1
HBD
98.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.8
EC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.05 | 5.05 | 8830.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.8 | 4.505 | 15915.0 | 4 |
| No relevant target CHEMBL2362975 | IC50 | 4.67 | 4.67 | 21622.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 8830.0 | nM | 5.05 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Unchecked | IC50 | = | 15915.0 | nM | 4.8 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
| Unchecked | IC50 | = | 18643.0 | nM | 4.73 | PubChem BioAssay. Absorbance-based bacterial cell-based high throughput dose res... | - |
| No relevant target | IC50 | = | 21622.0 | nM | 4.67 | PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-... | - |
| Unchecked | IC50 | = | 44280.0 | nM | 4.35 | PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... | - |
| Unchecked | IC50 | = | 72950.0 | nM | 4.14 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456272 | 10.1021/jm049972y | Vero | 2 |
| 15456272 | 10.1021/jm049972y | Mycobacterium tuberculosis | 1 |
| 15456272 | 10.1021/jm049972y | UDP-galactopyranose mutase | 1 |
| 15456272 | 10.1021/jm049972y | ADMET | 1 |
Data from ChEMBL 36 via Core Engine