Compound Detail
CHEMBL5411827
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
CC1=C[C@@]2(C)[C@@H]3C(=O)[C@@]45C(=O)N[C@@](O)(Cc6ccc(cc6)O[C@@H]6[C@H]7[C@@H](C[C@H](CO)C[C@@H]7C)[C@H]1[C@H]63)[C@H]4CC=C(C)[C@@H]25
Basic Information
| ChEMBL ID | CHEMBL5411827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLLCVNIKEFXFHV-SUIRKPMGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
4.06
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1975 CHEMBL614348 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1975 | IC50 | = | 58000.0 | nM | 4.24 | Cytotoxicity against human NCI-H1975 cells assessed as cell growth inhibition by... | 38427823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38427823 | 10.1021/acs.jnatprod.3c00984 | Staphylococcus aureus | 2 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | M-phase inducer phosphatase 2 | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | Receptor-type tyrosine-protein phosphatase S | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | Dual specificity protein phosphatase 3 | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | NCI-H1975 | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | HepG2 | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | Escherichia coli | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | Bacillus subtilis | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | Streptococcus agalactiae | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | Bacillus amyloliquefaciens | 1 |
| 38427823 | 10.1021/acs.jnatprod.3c00984 | Streptococcus iniae | 1 |
Data from ChEMBL 36 via Core Engine