Compound Detail
CHEMBL2424677
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CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)c(Nc4ccccc4)c3)cc2C1
Basic Information
| ChEMBL ID | CHEMBL2424677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRWIINODRIXUJU-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
5.62
ALogP
5
HBA
3
HBD
76.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.89
Kd 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal(3)malignant brain tumor-like protein 3 CHEMBL1287623 | IC50 | 6.89 | 6.87 | 130.0 | 2 |
| Lethal(3)malignant brain tumor-like protein 3 CHEMBL1287623 | Kd | 6.46 | 6.46 | 350.0 | 1 |
| MBT domain-containing protein 1 CHEMBL1287625 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Lethal(3)malignant brain tumor-like protein 1 CHEMBL1287622 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal(3)malignant brain tumor-like protein 3 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay | 24040942 |
| Lethal(3)malignant brain tumor-like protein 3 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins... | 24040942 |
| Lethal(3)malignant brain tumor-like protein 3 | Kd | = | 350.0 | nM | 6.46 | Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetri... | 24040942 |
| MBT domain-containing protein 1 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of MBTD1 (unknown origin) after 30 mins by AlphaScreen assay | 24040942 |
| Lethal(3)malignant brain tumor-like protein 1 | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay | 24040942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24040942 | 10.1021/jm400919p | Lethal(3)malignant brain tumor-like protein 3 | 6 |
| 24040942 | 10.1021/jm400919p | Lethal(3)malignant brain tumor-like protein 1 | 2 |
| 24040942 | 10.1021/jm400919p | Unchecked | 2 |
| 24040942 | 10.1021/jm400919p | Lethal(3)malignant brain tumor-like protein 4 | 1 |
| 24040942 | 10.1021/jm400919p | Lysine-specific demethylase 5A | 1 |
| 24040942 | 10.1021/jm400919p | PHD finger protein 23 | 1 |
| 24040942 | 10.1021/jm400919p | E3 ubiquitin-protein ligase UHRF1 | 1 |
| 24040942 | 10.1021/jm400919p | TP53-binding protein 1 | 1 |
| 24040942 | 10.1021/jm400919p | Chromobox protein homolog 7 | 1 |
| 24040942 | 10.1021/jm400919p | MBT domain-containing protein 1 | 1 |
| 24040942 | 10.1021/jm400919p | Scm-like with four MBT domains protein 1 | 1 |
Data from ChEMBL 36 via Core Engine