Compound Detail
CHEMBL5575519
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OCCN1CCC(n2cc(Nc3ncc(F)c(-c4ccc5nc(N6CCOCC6)ncc5c4)n3)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL5575519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHQYMFOEOWUTJB-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
2.63
ALogP
11
HBA
2
HBD
117.3
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myosin light chain kinase family member 4 CHEMBL5426 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Serine/threonine-protein kinase 17A CHEMBL4525 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Kasumi 1 CHEMBL613988 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 5.71 | 5.71 | 1960.0 | 1 |
| HEL CHEMBL613888 | IC50 | 5.53 | 5.53 | 2960.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 4.79 | 4.79 | 16190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.617 | hr | Homo sapiens |
| T1/2 | 1.383 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myosin light chain kinase family member 4 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of MYLK4 (unknown origin) in presence of ATP | 38894933 |
| Serine/threonine-protein kinase 17A | IC50 | = | 21.0 | nM | 7.68 | Inhibition of STK17A (unknown origin) in presence of ATP | 38894933 |
| Kasumi 1 | IC50 | = | 760.0 | nM | 6.12 | Antiproliferative activity against human Kasumi 1 cells assessed as inhibition o... | 38894933 |
| MOLM-13 | IC50 | = | 1960.0 | nM | 5.71 | Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... | 38894933 |
| HEL | IC50 | = | 2960.0 | nM | 5.53 | Antiproliferative activity against human HEL cells assessed as inhibition of cel... | 38894933 |
| HEK-293T | IC50 | = | 16190.0 | nM | 4.79 | Antiproliferative activity against human HEK293T cells assessed as inhibition of... | 38894933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38894933 | 10.1021/acsmedchemlett.4c00125 | ADMET | 2 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Serine/threonine-protein kinase 17A | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Myosin light chain kinase family member 4 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Dual specificity protein kinase CLK4 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Cytochrome P450 1A2 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Cytochrome P450 2C9 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Cytochrome P450 2D6 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Cytochrome P450 3A4 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | MOLM-13 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | HEL | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Kasumi 1 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine