Compound Detail
CHEMBL3734879
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Basic Information
| ChEMBL ID | CHEMBL3734879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNQWJLREBSRVBU-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
4.22
ALogP
6
HBA
2
HBD
62.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
EC50 1 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.86 | 5.86 | 1370.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.23 | 5.23 | 5850.0 | 1 |
| MT4 CHEMBL388 | IC50 | 4.99 | 4.99 | 10220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-ami... | 25914804 |
| Human immunodeficiency virus 1 | EC50 | = | 1370.0 | nM | 5.86 | Antiviral activity against Human immunodeficiency virus 1 NL 4-3 infected in MT4... | 25914804 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 5850.0 | nM | 5.23 | Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells usin... | 25914804 |
| MT4 | IC50 | = | 10220.0 | nM | 4.99 | Cytotoxicity against human MT4 cells | 25914804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25914804 | 10.1039/c4md00412d | NON-PROTEIN TARGET | 2 |
| 25914804 | 10.1039/c4md00412d | A549 | 1 |
| 25914804 | 10.1039/c4md00412d | KB | 1 |
| 25914804 | 10.1039/c4md00412d | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 25914804 | 10.1039/c4md00412d | CDK9/cyclin T1 | 1 |
| 25914804 | 10.1039/c4md00412d | Human immunodeficiency virus 1 | 1 |
| 25914804 | 10.1039/c4md00412d | MT4 | 1 |
| 25914804 | 10.1039/c4md00412d | Unchecked | 1 |
| 25914804 | 10.1039/c4md00412d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine