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Compound Detail

CHEMBL5618412

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COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCC(F)(F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5618412
Phase Preclinical
Structure Type MOL
InChI Key DKOPTDGSKGKLTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
4.29
ALogP
8
HBA
1
HBD
86.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36F2N6O2
MW 502.61
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase NSD2 IC50 = 32.0 nM 7.5 Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated h... 39230932

Literature References

PubMed DOI Target Context # Activities
39230932 10.1021/acs.jmedchem.4c00639 Histone-lysine N-methyltransferase NSD2 1

Data from ChEMBL 36 via Core Engine