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Compound Detail

CHEMBL3818083

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CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818083
Phase Preclinical
Structure Type MOL
InChI Key OTTJIRVZJJGFTK-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

525.3
MW (Da)
3.77
ALogP
6
HBA
2
HBD
113.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20Cl2F2N6O3
MW 525.34
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.66

Activity Summary

IC50 9 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-lysine methyltransferase SMYD2
CHEMBL2169716
 IC50 7.57 6.922 27.0 5
Unchecked
CHEMBL612545
 IC50 7.55 7.015 28.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-lysine methyltransferase SMYD2 IC50 = 27.0 nM 7.57 Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 h... 34656041
Unchecked IC50 = 28.2 nM 7.55 Scintillation Proximity Assay (SPA) for Detection of SMYD2 Enzymatic Inhibition:... -
Unchecked IC50 = 28.2 nM 7.55 Scintillation Proximity Assay (SPA) for Detection of SMYD2 Enzymatic Inhibition:... -
N-lysine methyltransferase SMYD2 IC50 = 46.7 nM 7.33 Cell-Based Assay for Detection of SMYD2 Methylation Activity: For the detection ... -
N-lysine methyltransferase SMYD2 IC50 = 80.0 nM 7.1 Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Esche... 27075367
Unchecked IC50 = 82.5 nM 7.08 Scintillation Proximity Assay (SPA) for Detection of SMYD2 Enzymatic Inhibition:... -
N-lysine methyltransferase SMYD2 IC50 = 176.0 nM 6.75 Cell-Based Assay for Detection of SMYD2 Methylation Activity: For the detection ... -
Unchecked IC50 = 1320.0 nM 5.88 Scintillation Proximity Assay (SPA) for Detection of SMYD2 Enzymatic Inhibition:... -
N-lysine methyltransferase SMYD2 IC50 = 1390.0 nM 5.86 Cell-Based Assay for Detection of SMYD2 Methylation Activity: For the detection ... -

Literature References

PubMed DOI Target Context # Activities
27075367 10.1021/acs.jmedchem.5b01890 N-lysine methyltransferase SMYD2 1
34656041 10.1016/j.ejmech.2021.113880 N-lysine methyltransferase SMYD2 1

Data from ChEMBL 36 via Core Engine