Compound Detail
CHEMBL3237712
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COc1nc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)ccc1N1CCC(N(C)C)CC1
Basic Information
| ChEMBL ID | CHEMBL3237712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFNJLPYDAYDGKC-XUTJKUGGSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
5.41
ALogP
9
HBA
1
HBD
84.2
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.167 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 62.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u... | 24641103 |
| MOLM-13 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human MOLM13 cells harboring FLT3 ITD mutant ... | 24641103 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 min... | 24641103 |
| COLO 205 | IC50 | = | 54.0 | nM | 7.27 | Antiproliferative activity against Rb-positive human COLO205 cells assessed as i... | 24641103 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 790.0 | nM | 6.1 | Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after... | 24641103 |
| NON-PROTEIN TARGET | IC50 | = | 1120.0 | nM | 5.95 | Antiproliferative activity against Rb-negative human MDA-MB-436 cells assessed a... | 24641103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24641103 | 10.1021/jm500118j | Rattus norvegicus | 2 |
| 24641103 | 10.1021/jm500118j | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 24641103 | 10.1021/jm500118j | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 24641103 | 10.1021/jm500118j | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 24641103 | 10.1021/jm500118j | COLO 205 | 1 |
| 24641103 | 10.1021/jm500118j | MOLM-13 | 1 |
| 24641103 | 10.1021/jm500118j | NON-PROTEIN TARGET | 1 |
| 24641103 | 10.1021/jm500118j | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine