Compound Detail
CHEMBL4645427
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4645427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBQDAYWQELBEPU-FKKRYKJISA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
2.34
ALogP
11
HBA
2
HBD
166.6
PSA (Ų)
0.45
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.45 | 4.45 | 35600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2.0 | 10^5/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 35600.0 | nM | 4.45 | Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) ... | 38051546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38051546 | 10.1021/acs.jmedchem.3c01594 | ADMET | 10 |
| 32119543 | 10.1021/acs.jnatprod.9b01066 | Unchecked | 2 |
| 38051546 | 10.1021/acs.jmedchem.3c01594 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 32119543 | 10.1021/acs.jnatprod.9b01066 | Bacillus subtilis | 1 |
| 32119543 | 10.1021/acs.jnatprod.9b01066 | Candida albicans | 1 |
| 32119543 | 10.1021/acs.jnatprod.9b01066 | Saccharomyces cerevisiae | 1 |
| 32119543 | 10.1021/acs.jnatprod.9b01066 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine