Compound Detail
CHEMBL4169802
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N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4169802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZFBYBMWWNANIK-LZWSPWQCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
616.7
MW (Da)
4.51
ALogP
9
HBA
5
HBD
172.4
PSA (Ų)
0.07
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate prein... | 29940115 |
| Histone deacetylase 1 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of full length human recombinant HDAC1 expressed in baculovirus expre... | 29940115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29940115 | 10.1021/acs.jmedchem.8b00393 | Candida albicans | 12 |
| 29940115 | 10.1021/acs.jmedchem.8b00393 | Tyrosine-protein kinase JAK2 | 1 |
| 29940115 | 10.1021/acs.jmedchem.8b00393 | Histone deacetylase 1 | 1 |
| 29940115 | 10.1021/acs.jmedchem.8b00393 | HL-60 | 1 |
| 29940115 | 10.1021/acs.jmedchem.8b00393 | K562 | 1 |
| 29940115 | 10.1021/acs.jmedchem.8b00393 | HEL | 1 |
Data from ChEMBL 36 via Core Engine