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

CHEMBL2334586

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
CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334586
Phase Preclinical
Structure Type MOL
InChI Key DGLFSNZWRYADFC-UHFFFAOYSA-N
12
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.82
ALogP
4
HBA
3
HBD
87.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N4O
MW 332.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.65

Activity Summary

IC50 18 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-phosphatidylinositol 3-phosphate 5-kinase
CHEMBL1938222
 IC50 8.66 8.4575 2.2 4
Serine/threonine-protein kinase TAO1
CHEMBL5261
 IC50 7.7 7.7 20.0 1
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 IC50 7.39 6.8867 41.0 3
Serine/threonine-protein kinase TAO3
CHEMBL5701
 IC50 7.35 7.35 45.0 1
Serine/threonine-protein kinase PAK 6
CHEMBL4311
 IC50 7.22 7.22 60.0 1
Serine/threonine-protein kinase TAO2
CHEMBL1075195
 IC50 7.05 7.05 89.0 1
Testis-specific serine/threonine-protein kinase 3
CHEMBL3414416
 IC50 7.04 7.04 91.0 1
Serine/threonine-protein kinase PAK 5
CHEMBL4524
 IC50 7.02 7.02 96.0 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
 IC50 6.96 6.96 110.0 1
Tau-tubulin kinase 1
CHEMBL1926492
 IC50 6.7 6.215 199.0 2
Testis-specific serine/threonine-protein kinase 1
CHEMBL6003
 IC50 6.68 6.68 210.0 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
 IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 2.2 nM 8.66 Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in bacul... 36111834
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 2.2 nM 8.66 Inhibition of PIKfyve (unknown origin) 37981443
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 2.2 nM 8.66 Inhibition of human wild type partial length PIKfyve (F1512 to C2098 residues) e... 36111834
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 14.1 nM 7.85 Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay 36111834
Serine/threonine-protein kinase TAO1 IC50 = 20.0 nM 7.7 Inhibition of human wild type TAOK1 (M1 to A320 residues) expressed in mammalian... 36111834
Mitogen-activated protein kinase kinase kinase 14 IC50 = 41.0 nM 7.39 Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemilumine... 23374866
Serine/threonine-protein kinase TAO3 IC50 = 45.0 nM 7.35 Inhibition of human wild type partial length TAOK3 (M1 to T316 residues) express... 36111834
Serine/threonine-protein kinase PAK 6 IC50 = 60.0 nM 7.22 Inhibition of human wild type partial length PAK6 (N298 to C681 residues) expres... 36111834
Serine/threonine-protein kinase TAO2 IC50 = 89.0 nM 7.05 Inhibition of human wild type partial length TAOK2 (M1 to A320 residues) express... 36111834
Testis-specific serine/threonine-protein kinase 3 IC50 = 91.0 nM 7.04 Inhibition of wild-type human full length TSSK3 (M1 to T268 residues) expressed ... 36111834
Serine/threonine-protein kinase PAK 5 IC50 = 96.0 nM 7.02 Inhibition of human wild type partial length PAK5 (Y400 to H719 residues) expres... 36111834
Serine/threonine-protein kinase PAK 4 IC50 = 110.0 nM 6.96 Inhibition of human wild type partial length PAK4 (Q144 to R438 residues) expres... 36111834
Mitogen-activated protein kinase kinase kinase 14 IC50 = 170.0 nM 6.77 Inhibition of NIK in human HT-29 cells assessed as LTalpha/beta2-induced p100 pr... 23374866
Tau-tubulin kinase 1 IC50 = 199.0 nM 6.7 Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomera... 33944571
Testis-specific serine/threonine-protein kinase 1 IC50 = 210.0 nM 6.68 Inhibition of human wild type TSSK1 36111834
Mitogen-activated protein kinase kinase kinase 14 IC50 = 316.0 nM 6.5 Inhibition of NIK (unknown origin) 33944571
cAMP-dependent protein kinase catalytic subunit PRKX IC50 = 580.0 nM 6.24 Inhibition of human wild type partial length PRKX (M1 to F358 residues) expresse... 36111834
Tau-tubulin kinase 1 IC50 = 1850.0 nM 5.73 Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay 33944571

Literature References

PubMed DOI Target Context # Activities
36111834 10.1021/acs.jmedchem.2c00697 1-phosphatidylinositol 3-phosphate 5-kinase 4
33944571 10.1021/acs.jmedchem.1c00382 Tau-tubulin kinase 1 2
36111834 10.1021/acs.jmedchem.2c00697 Serine/threonine-protein kinase PAK 6 2
36111834 10.1021/acs.jmedchem.2c00697 Serine/threonine-protein kinase PAK 5 2
36111834 10.1021/acs.jmedchem.2c00697 Serine/threonine-protein kinase PAK 4 2
36111834 10.1021/acs.jmedchem.2c00697 Serine/threonine-protein kinase TAO3 2
23374866 10.1016/j.bmcl.2013.01.012 Mitogen-activated protein kinase kinase kinase 14 2
36111834 10.1021/acs.jmedchem.2c00697 Serine/threonine-protein kinase TAO1 2
36111834 10.1021/acs.jmedchem.2c00697 Serine/threonine-protein kinase TAO2 2
36111834 10.1021/acs.jmedchem.2c00697 cAMP-dependent protein kinase catalytic subunit PRKX 2
36111834 10.1021/acs.jmedchem.2c00697 Dual serine/threonine and tyrosine protein kinase 1
37981443 10.1016/j.ejmech.2023.115923 1-phosphatidylinositol 3-phosphate 5-kinase 1
36111834 10.1021/acs.jmedchem.2c00697 Tyrosine-protein kinase JAK2 1
36111834 10.1021/acs.jmedchem.2c00697 Mitogen-activated protein kinase kinase kinase kinase 5 1
36111834 10.1021/acs.jmedchem.2c00697 Mitogen-activated protein kinase kinase kinase 2 1
36111834 10.1021/acs.jmedchem.2c00697 Citron Rho-interacting kinase 1
36111834 10.1021/acs.jmedchem.2c00697 Mitogen-activated protein kinase kinase kinase kinase 2 1
36111834 10.1021/acs.jmedchem.2c00697 Mitogen-activated protein kinase kinase kinase 19 1
36111834 10.1021/acs.jmedchem.2c00697 Myosin light chain kinase family member 4 1
36111834 10.1021/acs.jmedchem.2c00697 Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma 1

Data from ChEMBL 36 via Core Engine