Compound Detail
CHEMBL375166
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Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
Basic Information
| ChEMBL ID | CHEMBL375166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISIVOJWVBJIOFM-ZDUSSCGKSA-N |
5
Targets
8
Activities
3
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
1.10
ALogP
9
HBA
2
HBD
122.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.6
Ki 2 meas. best 8.92
EC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | Ki | 8.92 | 8.92 | 1.2 | 2 |
| Monocarboxylate transporter 4 CHEMBL2073663 | IC50 | 8.6 | 8.405 | 2.5 | 2 |
| Raji CHEMBL614628 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.3 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 1.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 1 | Ki | = | 1.2 | nM | 8.92 | Binding affinity to MCT1 | 17228867 |
| Monocarboxylate transporter 1 | Ki | = | 1.2 | nM | 8.92 | Binding affinity to human MCT1 assessed as inhibition constant preincubated with... | 38308950 |
| Monocarboxylate transporter 4 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of human MCT4 in human SNU-398 cells assessed as inhibition of radioa... | 34382802 |
| Monocarboxylate transporter 4 | IC50 | = | 6.2 | nM | 8.21 | Inhibition of human MCT4 in human SNU-398 cells assessed as inhibition of lactat... | 34382802 |
| Raji | EC50 | = | 18.0 | nM | 7.75 | Growth inhibition of human Raji cells after 96 hrs by MTT assay | 25068893 |
| Cytochrome P450 2C9 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of CYP2C9 | 17228867 |
| Cytochrome P450 3A4 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of CYP3A4 | 17228867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 34382802 | 10.1021/acs.jmedchem.1c00448 | Monocarboxylate transporter 4 | 3 |
| 17228867 | 10.1021/jm060995h | ADMET | 2 |
| 17228867 | 10.1021/jm060995h | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | Monocarboxylate transporter 1 | 1 |
| 17228867 | 10.1021/jm060995h | Monocarboxylate transporter 1 | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
| 25068893 | 10.1021/jm500640x | Monocarboxylate transporter 1 | 1 |
| 25068893 | 10.1021/jm500640x | Raji | 1 |
| 17228867 | 10.1021/jm060995h | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine