Compound Detail
CHEMBL5195436
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O=C(CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)nc1
Basic Information
| ChEMBL ID | CHEMBL5195436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBZWKPGPTCBYOS-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
828.8
MW (Da)
2.87
ALogP
12
HBA
5
HBD
234.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.96
EC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | Kd | 5.96 | 5.96 | 1100.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 5.28 | 5.28 | 5200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1350.0 | nM | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 | Kd | = | 1100.0 | nM | 5.96 | Binding affinity to N-terminal GST-tagged human NSD2 PWWP1 domain (208 to 369 re... | 35895319 |
| Histone-lysine N-methyltransferase NSD2 | Kd | = | 1100.0 | nM | 5.96 | Binding affinity to NSD2 (unknown origin) assessed as dissociation constant by S... | 38805937 |
| Unchecked | EC50 | = | 5200.0 | nM | 5.28 | Protac activity at CRBN E3 ligase/ NSD2 PWWP1 domain (208 to 369 residues) in HE... | 35895319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Unchecked | 13 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Protein cereblon/Aiolos | 8 |
| 38687638 | 10.1021/acs.jmedchem.3c01765 | Protein cereblon/Histone-lysine N-methyltransferase NSD2 | 5 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Cereblon/Ikaros | 4 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | ADMET | 4 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase NSD2 | 2 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Protein cereblon/GSPT1 | 2 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase, H3 lysine-36 specific | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase NSD3 | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase EHMT1 | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase 2A | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase ASH1L | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase SETD7 | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | N-lysine methyltransferase KMT5A | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase SETD2 | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | Histone-lysine N-methyltransferase SETDB1 | 1 |
| 35895319 | 10.1021/acs.jmedchem.2c00807 | N-lysine methyltransferase SMYD2 | 1 |
Data from ChEMBL 36 via Core Engine