Compound Detail
CHEMBL81782
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Basic Information
| ChEMBL ID | CHEMBL81782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZBILKJHDPEENF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL578063 |
| Active Moiety | CHEMBL578063 |
15
Targets
41
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
365.6
MW (Da)
5.70
ALogP
3
HBA
0
HBD
7.1
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 30 meas. best 8.08
EC50 11 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.08 | 6.0715 | 8.4 | 20 |
| CX-1 CHEMBL614566 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.78 | 6.685 | 164.5 | 2 |
| Integrin alpha-M/beta-2 CHEMBL2111362 | IC50 | 6.48 | 6.04 | 330.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.37 | 5.7133 | 430.0 | 3 |
| CV-1 CHEMBL613507 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| BJ CHEMBL614358 | EC50 | 5.89 | 5.82 | 1290.0 | 3 |
| Intestinal-type alkaline phosphatase CHEMBL3151 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.76 | 5.76 | 1730.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.67 | 5.67 | 2154.0 | 1 |
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 5.59 | 5.59 | 2544.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 5.52 | 5.52 | 2997.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979 | IC50 | 4.13 | 4.13 | 74800.0 | 1 |
| Exodeoxyribonuclease V CHEMBL2095232 | IC50 | 4.09 | 4.09 | 80908.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11549435 | 10.1016/s0960-894x(01)00490-5 | DNA polymerase I, thermostable | 2 |
| 19432420 | 10.1021/jm900116d | Unchecked | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 26078011 | 10.1016/j.bmc.2015.05.050 | ADMET | 2 |
| 26078011 | 10.1016/j.bmc.2015.05.050 | Amyloid-beta precursor protein | 2 |
| 28977749 | 10.1021/acs.jmedchem.7b00882 | Integrin alpha-M/beta-2 | 2 |
| 9379434 | 10.1021/jm9702692 | CX-1 | 1 |
| 9379434 | 10.1021/jm9702692 | CV-1 | 1 |
| 9379434 | 10.1021/jm9702692 | Unchecked | 1 |
| 11549435 | 10.1016/s0960-894x(01)00490-5 | Telomerase reverse transcriptase | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 25559100 | 10.1021/jm501452j | Protein arginine N-methyltransferase 1 | 1 |
| 26078011 | 10.1016/j.bmc.2015.05.050 | Soluble guanylate cyclase | 1 |
| 26078011 | 10.1016/j.bmc.2015.05.050 | Brain | 1 |
Data from ChEMBL 36 via Core Engine