Compound Detail
CHEMBL4276830
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COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
Basic Information
| ChEMBL ID | CHEMBL4276830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIGADARRDGTCAE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.8
MW (Da)
4.19
ALogP
9
HBA
1
HBD
69.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.2 | 6.2 | 632.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 632.0 | nM | 6.2 | Antiplasmodial activity against Plasmodium falciparum 3D7 after 3 days by SYBR g... | 29308121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29308121 | 10.1039/C7MD00052A | Unchecked | 2 |
| 29308121 | 10.1039/C7MD00052A | Plasmodium falciparum | 1 |
| 29308121 | 10.1039/C7MD00052A | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 29308121 | 10.1039/C7MD00052A | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine