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Compound Detail

CHEMBL1214929

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NCCNc1nc(-c2ccncc2)cc2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1214929
Phase Preclinical
Structure Type MOL
InChI Key OBRQLJITIRIMLQ-UHFFFAOYSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
2.06
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.75
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 C15H15N5
MW 265.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.86

Activity Summary

IC50 17 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C epsilon type
CHEMBL3582
 IC50 8.3 8.3 5.0 1
Protein kinase C eta type
CHEMBL3616
 IC50 8.3 8.3 5.0 2
Serine/threonine-protein kinase N2
CHEMBL3032
 IC50 8.15 8.15 7.0 1
Serine/threonine-protein kinase N1
CHEMBL3384
 IC50 8.15 8.15 7.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 7.7 7.7 20.0 2
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.58 7.58 26.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.52 7.52 30.0 1
Protein kinase C theta type
CHEMBL3920
 IC50 7.11 7.11 77.0 2
Serine/threonine-protein kinase D1
CHEMBL3863
 IC50 6.49 5.88 321.0 2
Unchecked
CHEMBL612545
 IC50 6.49 6.49 321.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 6.07 6.07 859.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.05 6.05 900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 5.0 nM 8.3 Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into ... 22078216
Protein kinase C eta type IC50 = 5.0 nM 8.3 Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation a... 25248678
Protein kinase C epsilon type IC50 = 5.0 nM 8.3 Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation i... 22078216
Serine/threonine-protein kinase N1 IC50 = 7.0 nM 8.15 Inhibition of PKN-1 (unknown origin) 25248678
Serine/threonine-protein kinase N2 IC50 = 7.0 nM 8.15 Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mi... 25248678
Protein kinase C delta type IC50 = 20.0 nM 7.7 Inhibition of PKCdelta by TR-FRET assay 20684591
Protein kinase C delta type IC50 = 20.0 nM 7.7 Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation int... 22078216
Rho-associated protein kinase 2 IC50 = 26.0 nM 7.58 Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as... 25248678
Rho-associated protein kinase 1 IC50 = 30.0 nM 7.52 Inhibition of ROCK-1 (unknown origin) 25248678
Protein kinase C theta type IC50 = 77.0 nM 7.11 Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation int... 22078216
Protein kinase C theta type IC50 = 77.0 nM 7.11 Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation... 25248678
Serine/threonine-protein kinase D1 IC50 = 321.0 nM 6.49 Inhibition of PKD1 by TR-FRET assay 20684591
Unchecked IC50 = 321.0 nM 6.49 Inhibition of PKD by TR-FRET assay 20684591
Protein kinase C beta type IC50 = 859.0 nM 6.07 Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation int... 22078216
Protein kinase C alpha type IC50 = 900.0 nM 6.05 Inhibition of PKCalpha by TR-FRET assay 20684591
Protein kinase C alpha type IC50 = 900.0 nM 6.05 Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation int... 22078216
Serine/threonine-protein kinase D1 IC50 = 5420.0 nM 5.27 Inhibition of PKD1 assessed as HDAC5 neuclear export 20684591

Literature References

PubMed DOI Target Context # Activities
20684591 10.1021/jm100075z Serine/threonine-protein kinase D1 2
20684591 10.1021/jm100075z Protein kinase C alpha type 1
20684591 10.1021/jm100075z Unchecked 1
20684591 10.1021/jm100075z Protein kinase C delta type 1
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
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

Data from ChEMBL 36 via Core Engine