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Compound Detail

CHEMBL266487

RO-316233
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O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL266487
Name RO-316233
Phase Preclinical
Structure Type MOL
InChI Key DQYBRTASHMYDJG-UHFFFAOYSA-N

Known Names

Ro-31-6233
23
Targets
33
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

327.3
MW (Da)
3.22
ALogP
2
HBA
3
HBD
77.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H13N3O2
MW 327.34
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness 0.12

Activity Summary

IC50 32 meas. best 7.8
Kd 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 7.8 6.9967 16.0 3
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Kd 7.57 7.57 27.0 1
Unchecked
CHEMBL612545
 IC50 7.0 5.9725 100.0 4
Protein kinase C (PKC)
CHEMBL2094266
 IC50 7.0 6.63 100.0 2
Protein kinase C (PKC)
CHEMBL2093867
 IC50 6.72 6.72 190.0 1
Protein kinase C gamma type
CHEMBL3604
 IC50 6.26 6.26 550.0 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
 IC50 5.92 5.92 1190.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 5.8 5.8 1599.0 1
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 5.7 5.7 2000.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL3390
 IC50 5.51 5.22 3100.0 2
A549
CHEMBL392
 IC50 5.38 4.815 4140.0 2
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 5.33 5.33 4700.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.24 5.24 5810.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.12 5.12 7516.0 1
PC-3
CHEMBL390
 IC50 4.99 4.99 10300.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 4.93 4.93 11690.0 1
SMMC-7721
CHEMBL613831
 IC50 4.88 4.88 13200.0 1
ECa-109 cell line
CHEMBL614668
 IC50 4.8 4.8 15900.0 1
K562
CHEMBL385
 IC50 4.76 4.76 17460.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 4.75 4.75 18000.0 1
Tyrosine-protein kinase ABL
CHEMBL2111414
 IC50 4.7 4.7 20000.0 1
KB
CHEMBL398
 IC50 4.27 4.27 53780.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.08 4.08 83550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 16.0 nM 7.8 Inhibition of PKCbeta2 (unknown origin) 33539089
Serine/threonine-protein kinase pim-1 Kd = 27.0 nM 7.57 Binding affinity to non phosphorylated PIM1 16302800
Protein kinase C (PKC) IC50 = 100.0 nM 7.0 Inhibition of rat brain protein kinase C(PKC) in 1%DMSO. 1732526
Unchecked IC50 = 100.0 nM 7.0 Inhibition of bovine brain PKC in presence of [p32-gamma]-ATP measured after 10 ... 1874734
Protein kinase C (PKC) IC50 = 190.0 nM 6.72 Inhibitory activity was determined against protein kinase C (PKC) from porcine b... 8151612
Protein kinase C beta type IC50 = 212.0 nM 6.67 Inhibitory concentration against recombinant human Protein kinase C beta 2 15380221
Protein kinase C beta type IC50 = 304.0 nM 6.52 Inhibitory concentration against recombinant human Protein kinase C beta 1 15380221
Unchecked IC50 = 350.0 nM 6.46 Inhibition of PKC by PegTag assay 19447039
Protein kinase C gamma type IC50 = 550.0 nM 6.26 Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrate... 1732526
Protein kinase C (PKC) IC50 = 550.0 nM 6.26 Inhibition of rat brain protein kinase C(PKC) in 10%DMSO. 1732526
Calcium/calmodulin-dependent protein kinase type II subunit delta IC50 = 1190.0 nM 5.92 Inhibition of CaMK2delta 18334295
Protein kinase C alpha type IC50 = 1599.0 nM 5.8 Inhibitory concentration against recombinant human Protein kinase C alpha 15380221
cAMP-dependent protein kinase (PKA) IC50 = 2000.0 nM 5.7 Inhibition of PKA (unknown origin) 1874734
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 3100.0 nM 5.51 Inhibition of rat brain protein kinase A(PKA) in 1%DMSO 1732526
Unchecked IC50 = 3200.0 nM 5.5 Inhibition of Phosphorylase kinase in rabbit muscle tissue in presence of [p32-g... 1874734
A549 IC50 = 4140.0 nM 5.38 Cytotoxicity activity against human A549 cells assessed as reduction in cell via... 30119011
NAD-dependent protein deacetylase sirtuin-2 IC50 = 4700.0 nM 5.33 Inhibition of human recombinant SIRT2 17149860
Cyclin-dependent kinase 4/cyclin D1 IC50 = 5810.0 nM 5.24 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 by measuring pho... 14552792
Protein kinase C epsilon type IC50 = 7516.0 nM 5.12 Inhibitory concentration against recombinant human Protein kinase C epsilon 15380221
PC-3 IC50 = 10300.0 nM 4.99 Cytotoxicity activity against human PC-3 cells assessed as reduction in cell via... 30119011

Literature References

PubMed DOI Target Context # Activities
10998351 10.1042/0264-6021:3510095 Unchecked 5
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Insulin receptor 4
9871700 10.1016/s0960-894x(98)00163-2 Cyclin-dependent kinase 1/cyclin B 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
16302800 10.1021/jm0504858 Serine/threonine-protein kinase pim-1 4
15911254 10.1016/j.bmcl.2005.03.103 Eukaryotic elongation factor 2 kinase 3
15911254 10.1016/j.bmcl.2005.03.103 Epidermal growth factor receptor 3
9871700 10.1016/s0960-894x(98)00163-2 cAMP-dependent protein kinase (PKA) 3
9871700 10.1016/s0960-894x(98)00163-2 Protein kinase C (PKC) 3
9871700 10.1016/s0960-894x(98)00163-2 Unchecked 3
9871700 10.1016/s0960-894x(98)00163-2 Epidermal growth factor receptor 3
15911254 10.1016/j.bmcl.2005.03.103 cAMP-dependent protein kinase (PKA) 3
15911254 10.1016/j.bmcl.2005.03.103 Vascular endothelial growth factor receptor 1 3
15911254 10.1016/j.bmcl.2005.03.103 Proto-oncogene tyrosine-protein kinase Src 3

Data from ChEMBL 36 via Core Engine