Compound Detail
CHEMBL5410299
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CN1CCOc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)c(F)c3)ccc21
Basic Information
| ChEMBL ID | CHEMBL5410299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJJHHKVHEWDUME-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.60
ALogP
6
HBA
1
HBD
66.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| NCI-H1417 CHEMBL2366149 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 6.74 | 6.74 | 182.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | Mus musculus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| T1/2 | 0.5833 | hr | Canis lupus familiaris |
| T1/2 | 0.1667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 0.7 | nM | 9.15 | Antiproliferative activity against human MV4-11 cells assessed as cell growth in... | 37849536 |
| Lysine-specific histone demethylase 1A | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2... | 37849536 |
| NCI-H1417 | IC50 | = | 2.3 | nM | 8.64 | Antiproliferative activity against human NCI-H1417 cells assessed as cell growth... | 37849536 |
| MOLM-13 | IC50 | = | 182.0 | nM | 6.74 | Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... | 37849536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37849536 | 10.1021/acsmedchemlett.3c00292 | ADMET | 4 |
| 37849536 | 10.1021/acsmedchemlett.3c00292 | Lysine-specific histone demethylase 1A | 1 |
| 37849536 | 10.1021/acsmedchemlett.3c00292 | MOLM-13 | 1 |
| 37849536 | 10.1021/acsmedchemlett.3c00292 | MV4-11 | 1 |
| 37849536 | 10.1021/acsmedchemlett.3c00292 | NCI-H1417 | 1 |
Data from ChEMBL 36 via Core Engine