Compound Detail
CHEMBL5173348
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COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL5173348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PURTYFIQUYZYMN-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
5.62
ALogP
11
HBA
3
HBD
135.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 9.43 | 9.43 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.42 | 5.42 | 3850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 | IC50 | = | 0.37 | nM | 9.43 | Inhibition of FGFR1 (unknown origin) | 36449947 |
| Unchecked | IC50 | = | 0.8 | nM | 9.1 | Antiproliferative activity against human KATO III stomach cancer cell line asses... | 36449947 |
| A2780 | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 36449947 |
| Histone deacetylase 1 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of HDAC1 (unknown origin) | 36449947 |
| HCT-116 | IC50 | = | 1530.0 | nM | 5.82 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 36449947 |
| K562 | IC50 | = | 2130.0 | nM | 5.67 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 36449947 |
| Jurkat | IC50 | = | 3850.0 | nM | 5.42 | 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