Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5200945

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200945
Phase Preclinical
Structure Type MOL
InChI Key KOZGEDUWAQFVAV-UHFFFAOYSA-N
2
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.86
ALogP
6
HBA
2
HBD
113.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C24H21N5O4
MW 443.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.82

Activity Summary

Kd 11 meas. best 8.0
IC50 7 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 IC50 8.91 6.7483 1.2 6
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 Kd 8.0 7.0473 10.0 11
Unchecked
CHEMBL612545
 IC50 6.98 6.98 104.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase NSD2 IC50 = 1.23 nM 8.91 Inhibition of NSD2 PWWP1 domain (unknown origin) by NanoBRET target engagement a... 38748070
Histone-lysine N-methyltransferase NSD2 Kd = 10.0 nM 8.0 Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation ... 37578463
Histone-lysine N-methyltransferase NSD2 Kd = 91.0 nM 7.04 Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation ... 39230932
Histone-lysine N-methyltransferase NSD2 Kd = 91.0 nM 7.04 Binding affinity to NSD2 (unknown origin) assessed as dissociation constant by S... 38805937
Histone-lysine N-methyltransferase NSD2 Kd = 91.0 nM 7.04 Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation ... 38748070
Histone-lysine N-methyltransferase NSD2 Kd = 91.0 nM 7.04 Binding affinity to NSD2 (unknown origin) assessed as dissociation constant by S... 38687638
Histone-lysine N-methyltransferase NSD2 Kd = 91.0 nM 7.04 Binding affinity to human biotinylated NSD2 (208 to 368 residues) expressed in E... 36863225
Histone-lysine N-methyltransferase NSD2 Kd = 91.0 nM 7.04 Binding affinity to biotinylated human NSD2 PWWP1 domain (208 to 368 residues) e... 35895319
Histone-lysine N-methyltransferase NSD2 Kd = 91.0 nM 7.04 Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation ... 36642961
Histone-lysine N-methyltransferase NSD2 Kd = 91.0 nM 7.04 Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation ... 37578463
Histone-lysine N-methyltransferase NSD2 IC50 = 104.0 nM 6.98 Inhibition of NSD2 PWWP1 domain (unknown origin) 36642961
Histone-lysine N-methyltransferase NSD2 IC50 = 104.0 nM 6.98 Inhibition of NSD2 PWWP1 domain (unknown origin) by Alphascreen assay 39230932
Histone-lysine N-methyltransferase NSD2 IC50 = 104.0 nM 6.98 Inhibition of NSD2 PWWP1 domain (unknown origin) by alphascreen assay 38748070
Unchecked IC50 = 104.0 nM 6.98 Inhibition of human NSD2 (208 to 368 residues)/PWWP1 (unknown origin) protein-pr... 36863225
Histone-lysine N-methyltransferase NSD2 Kd = 125.89 nM 6.9 Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 re... 38748070
Histone-lysine N-methyltransferase NSD2 IC50 = 251.19 nM 6.6 Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues... 38748070
Histone-lysine N-methyltransferase NSD2 Kd = 500.0 nM 6.3 Binding affinity to N-terminal GST-tagged human NSD2 PWWP1 domain (208 to 369 re... 35895319
Histone-lysine N-methyltransferase NSD2 IC50 = 91000.0 nM 4.04 Binding affinity to biotinylated human NSD2 PWWP1 domain (208 to 368 residues) e... 38412693

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 10
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL5303304 Fibroblast 8
38748070 10.1021/acs.jmedchem.4c00215 Histone-lysine N-methyltransferase NSD2 5
35895319 10.1021/acs.jmedchem.2c00807 Unchecked 2
38748070 10.1021/acs.jmedchem.4c00215 No relevant target 2
37578463 10.1021/acs.jmedchem.3c00948 Histone-lysine N-methyltransferase NSD2 2
36642961 10.1021/acs.jmedchem.2c01920 Histone-lysine N-methyltransferase NSD2 2
39230932 10.1021/acs.jmedchem.4c00639 Histone-lysine N-methyltransferase NSD2 2
35895319 10.1021/acs.jmedchem.2c00807 Protein cereblon/Aiolos 2
35895319 10.1021/acs.jmedchem.2c00807 Cereblon/Ikaros 2
35895319 10.1021/acs.jmedchem.2c00807 Histone-lysine N-methyltransferase NSD2 2
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Aurora kinase A 1
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5308504 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine