Compound Detail
CHEMBL4092633
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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL4092633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHCDDXAEFSSFCT-XLOJCVSZSA-N |
3
Targets
7
Activities
1
Assay Types
12
PK Parameters
12
Publications
0
Known Names
Molecular Properties
709.4
MW (Da)
8.16
ALogP
8
HBA
3
HBD
115.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.96 | 5.91 | 1100.0 | 3 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.35 | 5.15 | 4500.0 | 3 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2991.62 | ng.hr.mL-1 | Mus musculus |
| AUC | 6219.49 | ng.hr.mL-1 | Mus musculus |
| CL | 23.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 23.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 7800.0 | nM | Mus musculus |
| Cmax | 11900.0 | nM | Mus musculus |
| T1/2 | 0.7167 | hr | Mus musculus |
| T1/2 | 0.3833 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Mus musculus |
| Tmax | 0.3667 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of CYP3A4 (unknown origin) using BQ as substrate | 29385334 |
| Cytochrome P450 3A4 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CYP3A4 (unknown origin) using DBF as substrate | 29385334 |
| Cytochrome P450 3A4 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of CYP3A4 (unknown origin) using BFC as substrate | 29385334 |
| Botulinum neurotoxin type A | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate pr... | 29385334 |
| Cytochrome P450 2C19 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP2C19 (unknown origin) using CEC as substrate | 29385334 |
| Botulinum neurotoxin type A | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage i... | 29385334 |
| Botulinum neurotoxin type A | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage i... | 29385334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Mus musculus | 20 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Serum | 13 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Botulinum neurotoxin type A | 12 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | No relevant target | 4 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Liver | 4 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Plasma | 4 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Cytochrome P450 3A4 | 3 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | ADMET | 3 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Cytochrome P450 2C19 | 1 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Cytochrome P450 2D6 | 1 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Albumin | 1 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine