Compound Detail
CHEMBL1604283
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CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL1604283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQXXHWHPUNPDRT-GHGVGPBWSA-N |
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
823.0
MW (Da)
4.34
ALogP
15
HBA
6
HBD
220.2
PSA (Ų)
0.11
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.46
EC50 2 meas. best 4.48
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3440.0 | nM | 5.46 | PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... | - |
| Unchecked | IC50 | = | 6310.0 | nM | 5.2 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
| Unchecked | IC50 | = | 11160.0 | nM | 4.95 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
| Unchecked | IC50 | = | 21080.0 | nM | 4.68 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
| Unchecked | IC50 | = | 23782.0 | nM | 4.62 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
| Unchecked | EC50 | = | 33030.0 | nM | 4.48 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Unchecked | IC50 | = | 35410.0 | nM | 4.45 | PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... | - |
| Unchecked | EC50 | = | 42410.0 | nM | 4.37 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
Data from ChEMBL 36 via Core Engine