Compound Detail
CHEMBL199974
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Basic Information
| ChEMBL ID | CHEMBL199974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAYNHPXTNUSVIZ-ZROIWOOFSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
238.2
MW (Da)
3.01
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Serine/threonine-protein kinase 17B CHEMBL3980 | IC50 | 4.28 | 4.28 | 53030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of HDAC in human HeLa cell extract after 15 mins by fluorescence assa... | 25455492 |
| K562 | IC50 | = | 31000.0 | nM | 4.51 | Cytotoxicity against human K562 cells assessed as reduction in cell viability by... | 30739824 |
| HT-29 | IC50 | = | 31000.0 | nM | 4.51 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... | 30739824 |
| HepG2 | IC50 | = | 31000.0 | nM | 4.51 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability b... | 30739824 |
| Serine/threonine-protein kinase 17B | IC50 | = | 53030.0 | nM | 4.28 | Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation ... | 28249207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25455492 | 10.1016/j.bmcl.2014.10.019 | Histone deacetylase | 3 |
| 28646757 | 10.1016/j.ejmech.2017.06.018 | HT-29 | 2 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 30739824 | 10.1016/j.ejmech.2019.01.078 | HepG2 | 1 |
| 30739824 | 10.1016/j.ejmech.2019.01.078 | HT-29 | 1 |
| 30739824 | 10.1016/j.ejmech.2019.01.078 | K562 | 1 |
| 30665143 | 10.1016/j.ejmech.2019.01.022 | Pseudomonas aeruginosa | 1 |
| 30665143 | 10.1016/j.ejmech.2019.01.022 | Staphylococcus aureus | 1 |
| 28249207 | 10.1016/j.ejmech.2017.02.048 | Serine/threonine-protein kinase 17B | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | Retinoic acid receptor beta | 1 |
| 16392817 | 10.1021/jm050715i | Tyrosinase | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | HepG2 | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | MCF7 | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | Histone deacetylase 1 | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | ADMET | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | Histone deacetylase 6 | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | Histone deacetylase 2 | 1 |
Data from ChEMBL 36 via Core Engine