Compound Detail
CHEMBL22101
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Basic Information
| ChEMBL ID | CHEMBL22101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXCLLTYHKOFHAL-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
271.3
MW (Da)
-0.84
ALogP
9
HBA
4
HBD
130.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 6.4 | 6.1 | 400.0 | 2 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 4.39 | 4.39 | 40800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 1 | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... | 28829913 |
| Human alphaherpesvirus 2 | EC50 | = | 500.0 | nM | 6.3 | Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... | 28829913 |
| Human alphaherpesvirus 1 | EC50 | = | 1600.0 | nM | 5.8 | Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... | 28829913 |
| Human alphaherpesvirus 3 | EC50 | = | 6900.0 | nM | 5.16 | Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... | 28829913 |
| Human betaherpesvirus 5 | EC50 | = | 40800.0 | nM | 4.39 | Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... | 28829913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2993615 | 10.1021/jm00147a020 | Mus musculus | 9 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human immunodeficiency virus 1 | 2 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human alphaherpesvirus 1 | 2 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | HEL | 2 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human betaherpesvirus 5 | 2 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human alphaherpesvirus 3 | 2 |
| 2993615 | 10.1021/jm00147a020 | Human alphaherpesvirus 1 | 1 |
| 2993615 | 10.1021/jm00147a020 | Human alphaherpesvirus 2 | 1 |
| 2993615 | 10.1021/jm00147a020 | Human betaherpesvirus 5 | 1 |
| 2993615 | 10.1021/jm00147a020 | Vero | 1 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | MT4 | 1 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | CCRF-CEM | 1 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human alphaherpesvirus 2 | 1 |
Data from ChEMBL 36 via Core Engine