Compound Detail
CHEMBL1464193
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N#Cc1c(N2CCCC(O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL1464193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZXIXPOPZHAIFY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
2.48
ALogP
8
HBA
3
HBD
145.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.02
IC50 2 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.02 | 4.96 | 9644.0 | 2 |
| Serine/threonine-protein phosphatase CHEMBL1293265 | IC50 | 4.53 | 4.53 | 29479.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 9644.0 | nM | 5.02 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... | - |
| Unchecked | EC50 | = | 12563.0 | nM | 4.9 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... | - |
| Serine/threonine-protein phosphatase | IC50 | = | 29479.0 | nM | 4.53 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based bioche... | - |
| Apoptotic protease-activating factor 1 | IC50 | = | 73000.0 | nM | 4.14 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
Data from ChEMBL 36 via Core Engine