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Compound Detail

CHEMBL4758943

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N#Cc1ccc(C(=O)N(Cc2cccs2)C2CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758943
Phase Preclinical
Structure Type MOL
InChI Key WYAGGMZTARRIDX-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

282.4
MW (Da)
3.42
ALogP
3
HBA
0
HBD
44.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N2OS
MW 282.37
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.69

Activity Summary

Kd 4 meas. best 7.04
IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase NSD3
CHEMBL3108646
 Kd 7.04 7.04 91.0 1
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 Kd 6.46 5.6967 349.0 3
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 IC50 5.6 4.99 2511.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase NSD3 Kd = 91.0 nM 7.04 Binding affinity to NSD3 (unknown origin) assessed as dissociation constant 35704853
Histone-lysine N-methyltransferase NSD2 Kd = 349.0 nM 6.46 Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation ... 37578463
Histone-lysine N-methyltransferase NSD2 IC50 = 2511.89 nM 5.6 Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues... 38748070
Histone-lysine N-methyltransferase NSD2 Kd = 3400.0 nM 5.47 Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation ... 33522809
Histone-lysine N-methyltransferase NSD2 Kd = 7000.0 nM 5.16 Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation ... 33522809
Histone-lysine N-methyltransferase NSD2 IC50 = 17300.0 nM 4.76 Displacement of Halo-tagged Histone H3.3 from Nanoluc-tagged NSD2- PWWP1 (unknow... 33522809
Histone-lysine N-methyltransferase NSD2 IC50 = 24670.0 nM 4.61 Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 re... 35704853

Literature References

PubMed DOI Target Context # Activities
33522809 10.1021/acs.jmedchem.0c01768 Histone-lysine N-methyltransferase NSD2 5
38748070 10.1021/acs.jmedchem.4c00215 No relevant target 2
33522809 10.1021/acs.jmedchem.0c01768 Histone-lysine N-methyltransferase NSD3 1
35704853 10.1021/acs.jmedchem.2c00709 Histone-lysine N-methyltransferase NSD3 1
35704853 10.1021/acs.jmedchem.2c00709 Histone-lysine N-methyltransferase NSD2 1
37578463 10.1021/acs.jmedchem.3c00948 Histone-lysine N-methyltransferase NSD2 1
38748070 10.1021/acs.jmedchem.4c00215 Histone-lysine N-methyltransferase NSD2 1

Data from ChEMBL 36 via Core Engine