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Compound Detail

CHEMBL2147538

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CC(C)(N)CNc1nc(-c2ccncc2)cc2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2147538
Phase Preclinical
Structure Type MOL
InChI Key WNDOFCPEDZYDPL-UHFFFAOYSA-N
12
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
2.84
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5
MW 293.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.58

Activity Summary

IC50 14 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 8.05 8.05 9.0 2
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.89 7.89 13.0 1
Serine/threonine-protein kinase N2
CHEMBL3032
 IC50 7.77 7.77 17.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 7.75 7.75 18.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.68 7.68 21.0 1
Serine/threonine-protein kinase N1
CHEMBL3384
 IC50 7.46 7.46 35.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 7.36 7.36 44.0 1
PBMC
CHEMBL613107
 IC50 7.31 7.31 49.0 1
Protein kinase C theta type
CHEMBL3920
 IC50 6.85 6.85 141.0 2
ADMET
CHEMBL612558
 IC50 6.45 6.45 356.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 6.03 6.03 942.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.01 6.01 967.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 9.0 nM 8.05 Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into ... 22078216
Protein kinase C eta type IC50 = 9.0 nM 8.05 Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation a... 25248678
Rho-associated protein kinase 2 IC50 = 13.0 nM 7.89 Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as... 25248678
Serine/threonine-protein kinase N2 IC50 = 17.0 nM 7.77 Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mi... 25248678
Protein kinase C epsilon type IC50 = 18.0 nM 7.75 Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation i... 22078216
Rho-associated protein kinase 1 IC50 = 21.0 nM 7.68 Inhibition of ROCK-1 (unknown origin) 25248678
Serine/threonine-protein kinase N1 IC50 = 35.0 nM 7.46 Inhibition of PKN-1 (unknown origin) 25248678
Protein kinase C delta type IC50 = 44.0 nM 7.36 Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation int... 22078216
PBMC IC50 = 49.0 nM 7.31 Antimigratory activity against human PBMC assessed as inhibition of MCP1-induced... 25248678
Protein kinase C theta type IC50 = 141.0 nM 6.85 Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation int... 22078216
Protein kinase C theta type IC50 = 141.0 nM 6.85 Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation... 25248678
ADMET IC50 = 356.0 nM 6.45 Inhibition of antiCD3 and antiCD28 antibody-stimulated rat blood T lymphocyte pr... 22078216
Protein kinase C beta type IC50 = 942.0 nM 6.03 Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation int... 22078216
Protein kinase C alpha type IC50 = 967.0 nM 6.01 Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation int... 22078216

Literature References

PubMed DOI Target Context # Activities
22078216 10.1016/j.bmcl.2011.10.025 Protein kinase C alpha type 1
22078216 10.1016/j.bmcl.2011.10.025 Protein kinase C beta type 1
22078216 10.1016/j.bmcl.2011.10.025 Protein kinase C delta type 1
22078216 10.1016/j.bmcl.2011.10.025 Protein kinase C epsilon type 1
22078216 10.1016/j.bmcl.2011.10.025 Protein kinase C eta type 1
22078216 10.1016/j.bmcl.2011.10.025 Protein kinase C theta type 1
22078216 10.1016/j.bmcl.2011.10.025 ADMET 1
25248678 10.1016/j.bmcl.2014.09.002 Rho-associated protein kinase 1 1
25248678 10.1016/j.bmcl.2014.09.002 Rho-associated protein kinase 2 1
25248678 10.1016/j.bmcl.2014.09.002 Serine/threonine-protein kinase N1 1
25248678 10.1016/j.bmcl.2014.09.002 Serine/threonine-protein kinase N2 1
25248678 10.1016/j.bmcl.2014.09.002 Protein kinase C eta type 1
25248678 10.1016/j.bmcl.2014.09.002 Protein kinase C theta type 1
25248678 10.1016/j.bmcl.2014.09.002 PBMC 1

Data from ChEMBL 36 via Core Engine