Compound Detail
CHEMBL3582415
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Basic Information
| ChEMBL ID | CHEMBL3582415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTGGJUIFYJXAJI-OBGWFSINSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
5.15
ALogP
3
HBA
1
HBD
64.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Kd 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Monocarboxylate transporter 1 CHEMBL2073709 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.35 | 7.3 | 45.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of actomyosin ATPase activity in bovine cardiac myofibrils assessed a... | 34531960 |
| Monocarboxylate transporter 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15... | 26005533 |
| Unchecked | Kd | = | 45.0 | nM | 7.35 | Binding affinity to calcium saturated His-tagged cNTnC (1 to 90 residues)- cTnI ... | 34531960 |
| Unchecked | Kd | = | 56.0 | nM | 7.25 | Binding affinity to calcium saturated His tagged cNTnC (1 to 90 residues)- cTnI ... | 34531960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34531960 | 10.1021/acsmedchemlett.1c00366 | Unchecked | 9 |
| 34531960 | 10.1021/acsmedchemlett.1c00366 | No relevant target | 3 |
| 34531960 | 10.1021/acsmedchemlett.1c00366 | ADMET | 3 |
| 26005533 | 10.1021/acsmedchemlett.5b00049 | Monocarboxylate transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine