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

CHEMBL188434

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
CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188434
Phase Preclinical
Structure Type MOL
InChI Key MBCJUIJWPYUEBX-UHFFFAOYSA-N
11
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
0.92
ALogP
9
HBA
3
HBD
119.7
PSA (Ų)
0.63
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 C16H22N8O
MW 342.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.11

Activity Summary

IC50 16 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
 IC50 9.3 8.9 0.5 3
Rho-associated protein kinase 1
CHEMBL5509
 IC50 7.42 7.42 38.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.0 7.0 100.0 2
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 6.81 6.81 155.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 6.7 6.7 200.0 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 IC50 6.57 6.57 270.0 1
Unchecked
CHEMBL612545
 IC50 6.57 6.145 270.0 2
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 6.19 6.19 646.0 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 6.13 6.13 741.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.68 5.68 2070.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.31 5.31 4900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-5 IC50 = 0.5 nM 9.3 Inhibitory concentration against MSK-1 15955699
Ribosomal protein S6 kinase alpha-5 IC50 = 0.5 nM 9.3 Inhibition of MSK-1 (unknown origin) 33569941
Ribosomal protein S6 kinase alpha-5 IC50 = 8.0 nM 8.1 Inhibition of MSK1 18800763
Rho-associated protein kinase 1 IC50 = 38.0 nM 7.42 Inhibition of rat ROCK1 18800763
Rho-associated protein kinase 1 IC50 = 100.0 nM 7.0 Inhibitory concentration against selected kinase ROCK1 15955699
Rho-associated protein kinase 1 IC50 = 100.0 nM 7.0 Inhibition of ROCK1 (unknown origin) 33569941
Ribosomal protein S6 kinase alpha-1 IC50 = 155.0 nM 6.81 Inhibition of RSK1 (unknown origin) 33569941
RAC-alpha serine/threonine-protein kinase IC50 = 200.0 nM 6.7 Inhibition of human AKT1 18800763
Ribosomal protein S6 kinase beta-1 IC50 = 270.0 nM 6.57 Inhibitory concentration against selected kinase p70S6K 15955699
Unchecked IC50 = 270.0 nM 6.57 Inhibition of p70S6K (unknown origin) 33569941
RAC-gamma serine/threonine-protein kinase IC50 = 646.0 nM 6.19 Inhibition of human AKT3 18800763
RAC-beta serine/threonine-protein kinase IC50 = 741.0 nM 6.13 Inhibition of human AKT2 18800763
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of GSK3 (unknown origin) 33569941
Replicase polyprotein 1ab IC50 = 2070.0 nM 5.68 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 4900.0 nM 5.31 Inhibitory concentration against selected kinase DYRK1-alpha 15955699
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 4900.0 nM 5.31 Inhibition of DYRK1A (unknown origin) 33569941

Literature References

PubMed DOI Target Context # Activities
15955699 10.1016/j.bmcl.2005.05.020 Unchecked 2
33569941 10.1021/acs.jmedchem.0c01901 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
33569941 10.1021/acs.jmedchem.0c01901 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
15955699 10.1016/j.bmcl.2005.05.020 Ribosomal protein S6 kinase alpha-5 1
33569941 10.1021/acs.jmedchem.0c01901 Rho-associated protein kinase 1 1
33569941 10.1021/acs.jmedchem.0c01901 Ribosomal protein S6 kinase alpha-1 1
33569941 10.1021/acs.jmedchem.0c01901 Ribosomal protein S6 kinase alpha-5 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL3988181 Unchecked 1
18800763 10.1021/jm8004527 Rho-associated protein kinase 1 1
18800763 10.1021/jm8004527 Ribosomal protein S6 kinase alpha-5 1
18800763 10.1021/jm8004527 RAC-gamma serine/threonine-protein kinase 1
18800763 10.1021/jm8004527 RAC-beta serine/threonine-protein kinase 1
18800763 10.1021/jm8004527 RAC-alpha serine/threonine-protein kinase 1
15955699 10.1016/j.bmcl.2005.05.020 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
15955699 10.1016/j.bmcl.2005.05.020 Ribosomal protein S6 kinase beta-1 1
15955699 10.1016/j.bmcl.2005.05.020 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine