Compound Detail
CHEMBL4442997
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CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCl)cc32)c1C
Basic Information
| ChEMBL ID | CHEMBL4442997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNVIFCJAXUXMHF-PDGQHHTCSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
472.0
MW (Da)
3.37
ALogP
4
HBA
4
HBD
106.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Ki 1 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | Ki | 7.99 | 7.99 | 10.1 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| MOLM-14 CHEMBL3706570 | IC50 | 7.58 | 7.58 | 26.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.633 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | Ki | = | 10.14 | nM | 7.99 | Irreversible inhibition of recombinant human FLT3 D835Y mutant (571 to 993 resid... | 30742435 |
| MV4-11 | IC50 | = | 21.0 | nM | 7.68 | Cytotoxicity in human MV4-11 cells assessed as inhibition of cellular viability ... | 30742435 |
| MOLM-14 | IC50 | = | 26.4 | nM | 7.58 | Cytotoxicity in human MOLM14 cells assessed as inhibition of cellular viability ... | 30742435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30742435 | 10.1021/acs.jmedchem.8b01714 | Receptor-type tyrosine-protein kinase FLT3 | 12 |
| 30742435 | 10.1021/acs.jmedchem.8b01714 | ADMET | 1 |
| 30742435 | 10.1021/acs.jmedchem.8b01714 | MV4-11 | 1 |
| 30742435 | 10.1021/acs.jmedchem.8b01714 | THP-1 | 1 |
| 30742435 | 10.1021/acs.jmedchem.8b01714 | Jurkat | 1 |
| 30742435 | 10.1021/acs.jmedchem.8b01714 | No relevant target | 1 |
| 30742435 | 10.1021/acs.jmedchem.8b01714 | MOLM-14 | 1 |
Data from ChEMBL 36 via Core Engine