Compound Detail
CHEMBL374350
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Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C
Basic Information
| ChEMBL ID | CHEMBL374350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYCGGKILBWERDJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
18
Publications
1
Known Names
Molecular Properties
465.6
MW (Da)
5.63
ALogP
6
HBA
3
HBD
87.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.16 | 7.16 | 70.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.52 | 4.795 | 3000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.5 | hr | Homo sapiens |
| T1/2 | 15.2 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 70.0 | nM | 7.16 | Inhibition of antigen receptor-mediated NF-kappaB activity in HEK293 cells after... | 20153655 |
| Unchecked | IC50 | = | 70.0 | nM | 7.16 | Inhibition of NF-kappaB activation transfected in PMA-stimulated HEK293 cells af... | 20481485 |
| Cytochrome P450 3A4 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of CYP3A4 | 20481485 |
| Cytochrome P450 3A4 | IC50 | = | 85000.0 | nM | 4.07 | Inhibition of CYP3A4-mediated hydroxylation of testosterone in human liver micro... | 20153655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20481485 | 10.1021/jm1000248 | ADMET | 6 |
| 20481485 | 10.1021/jm1000248 | Plasma | 6 |
| 20481485 | 10.1021/jm1000248 | Blood | 6 |
| 20153655 | 10.1016/j.bmc.2010.01.039 | Liver microsomes | 3 |
| 20153655 | 10.1016/j.bmc.2010.01.039 | ADMET | 3 |
| 20481485 | 10.1021/jm1000248 | No relevant target | 3 |
| 20481485 | 10.1021/jm1000248 | Unchecked | 2 |
| 20481485 | 10.1021/jm1000248 | Liver microsomes | 2 |
| 20481485 | 10.1021/jm1000248 | Cytochrome P450 3A4 | 1 |
| 20153655 | 10.1016/j.bmc.2010.01.039 | Unchecked | 1 |
| 20481485 | 10.1021/jm1000248 | Tyrosine-protein kinase JAK2 | 1 |
| 20481485 | 10.1021/jm1000248 | Serine/threonine-protein kinase tousled-like 1 | 1 |
| 20481485 | 10.1021/jm1000248 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 20481485 | 10.1021/jm1000248 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 20481485 | 10.1021/jm1000248 | Protein kinase C theta type | 1 |
| 20481485 | 10.1021/jm1000248 | Protein kinase C beta type | 1 |
| 20481485 | 10.1021/jm1000248 | HEK293 | 1 |
| 20153655 | 10.1016/j.bmc.2010.01.039 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine