Compound Detail
CHEMBL1318861
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CCC(C)N1CCC2(CC1)N=c1c3c(O)c4c(O)c(C)c5c(c4c1=N2)C(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N3)O5
Basic Information
| ChEMBL ID | CHEMBL1318861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKRQWYTYCZTTAV-OUQGXSTASA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
847.0
MW (Da)
4.89
ALogP
14
HBA
5
HBD
209.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.64 | 5.44 | 2280.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2280.0 | nM | 5.64 | PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... | - |
| Unchecked | IC50 | = | 2540.0 | nM | 5.59 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
| Unchecked | IC50 | = | 2720.0 | nM | 5.57 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
| Unchecked | IC50 | = | 3030.0 | nM | 5.52 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
| Unchecked | IC50 | = | 5310.0 | nM | 5.28 | PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... | - |
| Unchecked | IC50 | = | 9087.0 | nM | 5.04 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
Data from ChEMBL 36 via Core Engine