Compound Detail
CHEMBL1879202
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CC[C@H](C)C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
Basic Information
| ChEMBL ID | CHEMBL1879202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKWQQXZUCOBISE-PGUPVMQBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
914.1
MW (Da)
5.52
ALogP
14
HBA
3
HBD
178.9
PSA (Ų)
0.19
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GroEL/GroES CHEMBL4106139 | IC50 | 4.96 | 4.69 | 11000.0 | 2 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GroEL/GroES | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... | 30852084 |
| HSP60/HSP10 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... | 30852084 |
| GroEL/GroES | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... | 30852084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30852084 | 10.1016/j.bmcl.2019.02.028 | Unchecked | 5 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | GroEL/GroES | 4 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | Thiosulfate sulfurtransferase | 1 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | HSP60/HSP10 | 1 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | Chaperonin GroEL | 1 |
Data from ChEMBL 36 via Core Engine