Compound Detail
CHEMBL5199914
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COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCCC(=O)NO)c4)nc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL5199914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTFYCCPOFSWSRS-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.73
ALogP
9
HBA
2
HBD
114.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 6.96 | 6.96 | 111.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.75 | 6.75 | 177.0 | 1 |
| SNU-16 CHEMBL613529 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.22 | 5.22 | 6040.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.05 | 5.05 | 8980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 | IC50 | = | 111.0 | nM | 6.96 | Inhibition of FGFR1 (unknown origin) | 36449947 |
| Histone deacetylase 1 | IC50 | = | 177.0 | nM | 6.75 | Inhibition of HDAC1 (unknown origin) | 36449947 |
| SNU-16 | IC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against human SNU-16 cells assessed as inhibition of ... | 36449947 |
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Antiproliferative activity against human KATO III stomach cancer cell line asses... | 36449947 |
| A2780 | IC50 | = | 590.0 | nM | 6.23 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 36449947 |
| HCT-116 | IC50 | = | 2970.0 | nM | 5.53 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 36449947 |
| K562 | IC50 | = | 6040.0 | nM | 5.22 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 36449947 |
| Jurkat | IC50 | = | 8980.0 | nM | 5.05 | Antiproliferative activity against human Jurkat cells assessed as inhibition of ... | 36449947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36449947 | 10.1021/acs.jmedchem.2c01413 | Histone deacetylase 1 | 1 |
| 36449947 | 10.1021/acs.jmedchem.2c01413 | Fibroblast growth factor receptor 1 | 1 |
| 36449947 | 10.1021/acs.jmedchem.2c01413 | HCT-116 | 1 |
| 36449947 | 10.1021/acs.jmedchem.2c01413 | SNU-16 | 1 |
| 36449947 | 10.1021/acs.jmedchem.2c01413 | Unchecked | 1 |
| 36449947 | 10.1021/acs.jmedchem.2c01413 | A2780 | 1 |
| 36449947 | 10.1021/acs.jmedchem.2c01413 | K562 | 1 |
| 36449947 | 10.1021/acs.jmedchem.2c01413 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine