Compound Detail
CHEMBL4451346
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CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
Basic Information
| ChEMBL ID | CHEMBL4451346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYVGNFZJSMBRMP-HSZRJFAPSA-N |
3
Targets
6
Activities
2
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
594.2
MW (Da)
5.62
ALogP
8
HBA
2
HBD
90.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.77
Ki 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| NCI-H929 CHEMBL4296391 | IC50 | 5.77 | 5.4367 | 1700.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 509.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 168.0 | ng.hr.mL-1 | Mus musculus |
| CL | 33.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 107.71 | nM | Mus musculus |
| F | 16.0 | % | Mus musculus |
| Fu | 0.002 | - | Homo sapiens |
| Fu | 0.002 | - | Mus musculus |
| T1/2 | 0.65 | hr | Mus musculus |
| T1/2 | 3.8 | hr | Mus musculus |
| Vd | 0.9 | L.kg-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 | = | 220.0 | nM | 6.66 | Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused ... | 31339316 |
| NCI-H929 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... | 31339316 |
| NCI-H929 | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... | 31339316 |
| Cytochrome P450 3A4 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of human CYP3A4 | 31339316 |
| NCI-H929 | IC50 | = | 11600.0 | nM | 4.94 | Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... | 31339316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31339316 | 10.1021/acs.jmedchem.9b00134 | NCI-H929 | 13 |
| 31339316 | 10.1021/acs.jmedchem.9b00134 | ADMET | 11 |
| 31339316 | 10.1021/acs.jmedchem.9b00134 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 4 |
| 31339316 | 10.1021/acs.jmedchem.9b00134 | HCT-116 | 1 |
| 31339316 | 10.1021/acs.jmedchem.9b00134 | Cytochrome P450 3A4 | 1 |
| 31339316 | 10.1021/acs.jmedchem.9b00134 | Cytochrome P450 2D6 | 1 |
| 31339316 | 10.1021/acs.jmedchem.9b00134 | Cytochrome P450 1A2 | 1 |
| 31339316 | 10.1021/acs.jmedchem.9b00134 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine