Compound Detail
CHEMBL5398750
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOc1ccc2c(=O)n(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
Basic Information
| ChEMBL ID | CHEMBL5398750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZKYGPVQISDPAZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
3.33
ALogP
10
HBA
0
HBD
96.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 CHEMBL3313835 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.43 | 4.43 | 36900.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.41 | 4.41 | 39200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 41192.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.0201 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 12596.35 | nM | Mus musculus |
| MRT | 4.71 | hr | Mus musculus |
| T1/2 | 2.98 | hr | Mus musculus |
| Tmax | 0.67 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infect... | 36961373 |
| HCT-116 | IC50 | = | 75.0 | nM | 7.12 | Antiproliferative activity against human HCT-116 cells expressing MTAP-/- assess... | 36961373 |
| Cytochrome P450 2C19 | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate... | 36961373 |
| Cytochrome P450 3A4 | IC50 | = | 36900.0 | nM | 4.43 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... | 36961373 |
| Cytochrome P450 2C9 | IC50 | = | 39200.0 | nM | 4.41 | Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... | 36961373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36961373 | 10.1021/acs.jmedchem.2c02006 | ADMET | 10 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | HCT-116 | 4 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | S-adenosylmethionine synthase isoform type-2 | 1 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | Cytochrome P450 1A2 | 1 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | Cytochrome P450 2C9 | 1 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | Cytochrome P450 2C19 | 1 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | Cytochrome P450 2D6 | 1 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | Cytochrome P450 3A4 | 1 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | UDP-glucuronosyltransferases (UGTs) | 1 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine