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Compound Detail

CHEMBL3422652

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CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422652
Phase Preclinical
Structure Type MOL
InChI Key MSVRQAUNRZMPBR-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.80
ALogP
6
HBA
3
HBD
119.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N5O2
MW 349.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.40

Activity Summary

IC50 6 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 IC50 6.29 6.29 514.0 1
Arsenite methyltransferase
CHEMBL4295950
 IC50 5.75 5.75 1800.0 1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2
CHEMBL3421525
 IC50 5.04 5.04 9180.0 1
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 IC50 4.92 4.92 12000.0 1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1
CHEMBL3421524
 IC50 4.6 4.6 25000.0 1
Histone-lysine N-methyltransferase, H3 lysine-79 specific
CHEMBL1795117
 IC50 4.0 4.0 99000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 514.0 nM 6.29 Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate a... 25849762
Arsenite methyltransferase IC50 = 1800.0 nM 5.75 Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes ... 30170942
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 IC50 = 9180.0 nM 5.04 Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate a... 25849762
Histone-lysine N-methyltransferase NSD2 IC50 = 12000.0 nM 4.92 Inhibition of full-length NSD2 (unknown origin) using HeLa oligonucleosome as su... 30170942
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 IC50 = 25000.0 nM 4.6 Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate a... 25849762
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 99000.0 nM 4.0 Inhibition of full-length DOT1L (unknown origin) using HeLa oligonucleosome as s... 30170942

Literature References

PubMed DOI Target Context # Activities
25849762 10.1021/acs.jmedchem.5b00352 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 3
25849762 10.1021/acs.jmedchem.5b00352 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 1
25849762 10.1021/acs.jmedchem.5b00352 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 1
25849762 10.1021/acs.jmedchem.5b00352 No relevant target 1
30170942 10.1016/j.bmcl.2018.08.012 Arsenite methyltransferase 1
30170942 10.1016/j.bmcl.2018.08.012 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
30170942 10.1016/j.bmcl.2018.08.012 Histone-lysine N-methyltransferase NSD2 1

Data from ChEMBL 36 via Core Engine