Compound Detail
CHEMBL4165344
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CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4165344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRLGKFPDGBTGTR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
3.91
ALogP
9
HBA
5
HBD
165.7
PSA (Ų)
0.13
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HEL CHEMBL613888 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate prein... | 29940115 |
| Histone deacetylase 1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of full length human recombinant HDAC1 expressed in baculovirus expre... | 29940115 |
| HEL | IC50 | = | 6300.0 | nM | 5.2 | Antiproliferative activity against human HEL cells after 48 hrs by CCK-8 assay | 29940115 |
| K562 | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human K562 cells after 48 hrs by CCK-8 assay | 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