Compound Detail
CHEMBL5402764
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Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
Basic Information
| ChEMBL ID | CHEMBL5402764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGDUGLCJDSJQMR-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
757.3
MW (Da)
7.30
ALogP
10
HBA
1
HBD
99.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.25
Ki 1 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 24.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 0.02 | nM | 10.7 | Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) f... | 37465311 |
| Cytochrome P450 2C8 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of recombinant human CYP2C8 by fluorescence microplate reader assay | 37465311 |
| Cytochrome P450 3A4 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of recombinant human CYP3A4 by fluorescence microplate reader assay | 37465311 |
| Cytochrome P450 2D6 | IC50 | = | 10500.0 | nM | 4.98 | Inhibition of recombinant human CYP2D6 by fluorescence microplate reader assay | 37465311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37465311 | 10.1021/acsmedchemlett.3c00141 | ADMET | 7 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | No relevant target | 3 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | KMS-12-PE | 2 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | MOLP-8 | 1 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Unchecked | 1 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Cytochrome P450 1A2 | 1 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Cytochrome P450 2C19 | 1 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Cytochrome P450 2C8 | 1 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Cytochrome P450 2C9 | 1 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Cytochrome P450 2D6 | 1 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Cytochrome P450 3A4 | 1 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine