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Compound Detail

CHEMBL1956071

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CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956071
Phase Preclinical
Structure Type MOL
InChI Key PHWHNHYZZNJPLB-QMMMGPOBSA-N

Known Names

SB-7720770B
10
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

342.4
MW (Da)
0.26
ALogP
9
HBA
2
HBD
142.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N8O2
MW 342.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.46

Activity Summary

IC50 15 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 IC50 8.25 7.456 5.6 5
Rho-associated protein kinase 2
CHEMBL2973
 IC50 8.22 8.185 6.0 2
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
 IC50 7.85 7.85 14.0 1
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 7.46 7.46 35.0 1
Aorta
CHEMBL613606
 IC50 7.41 7.41 39.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 6.49 6.49 324.0 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 5.89 5.89 1290.0 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 5.71 5.71 1950.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.16 5.16 7000.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 1 IC50 = 5.6 nM 8.25 Inhibition of human recombinant N-terminal his-tagged ROCK1 (3-543) expressed in... 17018693
Rho-associated protein kinase 1 IC50 = 5.6 nM 8.25 Inhibition of N-terminal His-tagged human ROCK1 (3 to 543 residues) expressed in... 31330446
Rho-associated protein kinase 2 IC50 = 6.0 nM 8.22 Inhibition of human ROCK2 17018693
Rho-associated protein kinase 2 IC50 = 7.0 nM 8.15 Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as... 25248678
Ribosomal protein S6 kinase alpha-5 IC50 = 14.0 nM 7.85 Inhibition of MSK1 17018693
Rho-associated protein kinase 1 IC50 = 14.0 nM 7.85 Inhibition of ROCK-1 (unknown origin) 25248678
Ribosomal protein S6 kinase alpha-1 IC50 = 35.0 nM 7.46 Inhibition of RSK1 17018693
Aorta IC50 = 39.0 nM 7.41 Vasodilatory activity in Sprague-Dawley rat aorta assessed as reversal of KCl/ph... 17018693
Rho-associated protein kinase 1 IC50 = 39.0 nM 7.41 Inhibition of N terminal histidine tagged human recombinant ROCK1 (3 to 543 resi... 33569941
RAC-alpha serine/threonine-protein kinase IC50 = 324.0 nM 6.49 Inhibition of AKT1 17018693
RAC-gamma serine/threonine-protein kinase IC50 = 1290.0 nM 5.89 Inhibition of AKT3 17018693
RAC-beta serine/threonine-protein kinase IC50 = 1950.0 nM 5.71 Inhibition of AKT2 17018693
Rho-associated protein kinase 1 IC50 = 3000.0 nM 5.52 Inhibition of N terminal histidine tagged human recombinant ROCK1 (3 to 543 resi... 33569941
Cyclin-dependent kinase 2 IC50 = 7000.0 nM 5.16 Inhibition of CDK2 17018693
Glycogen synthase kinase-3 alpha IC50 = 9100.0 nM 5.04 Inhibition of GSK3alpha 17018693

Literature References

PubMed DOI Target Context # Activities
33569941 10.1021/acs.jmedchem.0c01901 Rattus norvegicus 8
17018693 10.1124/jpet.106.110635 Rattus norvegicus 7
17018693 10.1124/jpet.106.110635 Aorta 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
25248678 10.1016/j.bmcl.2014.09.002 Rattus norvegicus 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33569941 10.1021/acs.jmedchem.0c01901 Rho-associated protein kinase 1 2
17018693 10.1124/jpet.106.110635 THP-1 2
17018693 10.1124/jpet.106.110635 Mitogen-activated protein kinase 10 1
25248678 10.1016/j.bmcl.2014.09.002 Rho-associated protein kinase 2 1
17018693 10.1124/jpet.106.110635 Unchecked 1
17018693 10.1124/jpet.106.110635 Serine/threonine-protein kinase PLK1 1
17018693 10.1124/jpet.106.110635 Rho-associated protein kinase 1 1
17018693 10.1124/jpet.106.110635 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
17018693 10.1124/jpet.106.110635 Glycogen synthase kinase-3 alpha 1
17018693 10.1124/jpet.106.110635 Cyclin-dependent kinase 2 1
17018693 10.1124/jpet.106.110635 RAC-beta serine/threonine-protein kinase 1
17018693 10.1124/jpet.106.110635 RAC-alpha serine/threonine-protein kinase 1
17018693 10.1124/jpet.106.110635 Ribosomal protein S6 kinase alpha-5 1
17018693 10.1124/jpet.106.110635 Ribosomal protein S6 kinase alpha-1 1

Data from ChEMBL 36 via Core Engine