Compound Detail
CHEMBL363136
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COC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(O)nc(N)nc32)C1)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL363136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJSZTDICLWYXNV-IYRWPTMVSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
488.4
MW (Da)
2.59
ALogP
11
HBA
3
HBD
163.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.7 | 6.295 | 200.0 | 2 |
| Hepatitis B virus CHEMBL613497 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Moloney murine sarcoma virus CHEMBL613501 | EC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 200.0 | nM | 6.7 | Effective concentration against human immunodeficiency virus type 1 in PBL cells | 15887959 |
| Hepatitis B virus | EC50 | = | 510.0 | nM | 6.29 | Effective concentration againstHBV in Hep G2.2.15 cells | 15887959 |
| Human immunodeficiency virus 1 | EC50 | = | 1300.0 | nM | 5.89 | Effective concentration against human immunodeficiency virus type 1 in CEM cells | 15887959 |
| Human immunodeficiency virus 2 | EC50 | = | 3000.0 | nM | 5.52 | Effective concentration against human immunodeficiency virus type 2 (ROD) in CEM... | 15887959 |
| Moloney murine sarcoma virus | EC50 | = | 8800.0 | nM | 5.06 | Effective concentration against murine moloney sarcoma virus in C3H/3T3 cells | 15887959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15887959 | 10.1021/jm0491400 | Human immunodeficiency virus 1 | 3 |
| 15887959 | 10.1021/jm0491400 | Human alphaherpesvirus 1 | 2 |
| 15887959 | 10.1021/jm0491400 | Oryctolagus cuniculus | 2 |
| 15887959 | 10.1021/jm0491400 | Human immunodeficiency virus 2 | 2 |
| 15887959 | 10.1021/jm0491400 | HepG2 | 1 |
| 15887959 | 10.1021/jm0491400 | HEL | 1 |
| 15887959 | 10.1021/jm0491400 | CCRF-CEM | 1 |
| 15887959 | 10.1021/jm0491400 | Moloney murine sarcoma virus | 1 |
| 15887959 | 10.1021/jm0491400 | C3H/3T3 | 1 |
| 15887959 | 10.1021/jm0491400 | Hepatitis B virus | 1 |
Data from ChEMBL 36 via Core Engine