Compound Detail
CHEMBL1223034
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CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
Basic Information
| ChEMBL ID | CHEMBL1223034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBDZMHUBIGWJPD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
589.4
MW (Da)
7.06
ALogP
8
HBA
0
HBD
74.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | IC50 | 8.81 | 8.81 | 1.5 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 1.54 | nM | 8.81 | Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum ... | 20673729 |
| Cytochrome P450 2C9 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of CYP2C9 in human liver microsomes after 30 mins | 20673729 |
| Cytochrome P450 1A2 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of CYP1A2 in human liver microsomes after 30 mins | 20673729 |
| Cannabinoid receptor 2 | IC50 | = | 430.0 | nM | 6.37 | Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cell... | 20673729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20673729 | 10.1016/j.bmc.2010.07.013 | Cytochrome P450 1A2 | 1 |
| 20673729 | 10.1016/j.bmc.2010.07.013 | Cytochrome P450 2C9 | 1 |
| 20673729 | 10.1016/j.bmc.2010.07.013 | Cytochrome P450 2D6 | 1 |
| 20673729 | 10.1016/j.bmc.2010.07.013 | Cytochrome P450 3A4 | 1 |
| 20673729 | 10.1016/j.bmc.2010.07.013 | Cannabinoid receptor 1 | 1 |
| 20673729 | 10.1016/j.bmc.2010.07.013 | Unchecked | 1 |
| 20673729 | 10.1016/j.bmc.2010.07.013 | Cannabinoid receptor 2 | 1 |
| 20673729 | 10.1016/j.bmc.2010.07.013 | Mus musculus | 1 |
| 20673729 | 10.1016/j.bmc.2010.07.013 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20673729 | 10.1016/j.bmc.2010.07.013 | Nucleic Acid | 1 |
| 20673729 | 10.1016/j.bmc.2010.07.013 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine