Compound Detail
CHEMBL5420456
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=C2[C@@H](C)[C@@]3(C)O[C@H]3[C@]2(C)[C@H]2C(=O)[C@]34O[C@H]3[C@](O)(Cc3ccc(cc3)O[C@@H]3[C@H]5[C@@H](C[C@H](C)C[C@@H]5C)[C@H]1[C@H]32)NC4=O
Basic Information
| ChEMBL ID | CHEMBL5420456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIUKBARABNEIBP-AKDNCKENSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
3.82
ALogP
6
HBA
2
HBD
100.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1975 CHEMBL614348 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Receptor-type tyrosine-protein phosphatase S CHEMBL2396508 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1975 | IC50 | = | 33000.0 | nM | 4.48 | Cytotoxicity against human NCI-H1975 cells assessed as cell growth inhibition by... | 38427823 |
| Receptor-type tyrosine-protein phosphatase S | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of human PTPsigma | 38427823 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of human PTP1B | 38427823 |
| HepG2 | IC50 | = | 67000.0 | nM | 4.17 | Cytotoxicity against human HepG2 cells assessed as cell growth inhibition by CCK... | 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