Compound Detail
CHEMBL5178408
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COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCC(=O)NO)c4)nc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL5178408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTHRBLRSHNEQKN-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
4.32
ALogP
10
HBA
3
HBD
126.7
PSA (Ų)
0.12
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| SNU-16 CHEMBL613529 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.71 | 5.71 | 1960.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.21 | 5.21 | 6090.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.7 | 4.7 | 19790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 | IC50 | = | 0.23 | nM | 9.64 | Inhibition of FGFR1 (unknown origin) | 36449947 |
| SNU-16 | IC50 | = | 3.7 | nM | 8.43 | Antiproliferative activity against human SNU-16 cells assessed as inhibition of ... | 36449947 |
| Histone deacetylase 1 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of HDAC1 (unknown origin) | 36449947 |
| A2780 | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 36449947 |
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human KATO III stomach cancer cell line asses... | 36449947 |
| HCT-116 | IC50 | = | 1960.0 | nM | 5.71 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 36449947 |
| K562 | IC50 | = | 6090.0 | nM | 5.21 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 36449947 |
| Jurkat | IC50 | = | 19790.0 | nM | 4.7 | 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