Compound Detail
CHEMBL1612983
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Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2
Basic Information
| ChEMBL ID | CHEMBL1612983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDANSSWIMIOGAO-UDWIEESQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
5.23
ALogP
6
HBA
1
HBD
95.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.02 | 5.02 | 9520.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Phospholipase A2 CHEMBL4426 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
| Cysteine protease ATG4B CHEMBL1741221 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 9520.0 | nM | 5.02 | PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... | - |
| Hexokinase HKDC1 | IC50 | = | 10800.0 | nM | 4.97 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Phospholipase A2 | IC50 | = | 14100.0 | nM | 4.85 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... | - |
| Cysteine protease ATG4B | IC50 | = | 14700.0 | nM | 4.83 | PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... | - |
Data from ChEMBL 36 via Core Engine