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Compound Detail

CHEMBL5433617

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Cn1cncc1C1=CN(c2ncnc3[nH]cnc23)CCS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5433617
Phase Preclinical
Structure Type MOL
InChI Key IEDDDZFQZKDRBJ-UHFFFAOYSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
1.64
ALogP
7
HBA
1
HBD
75.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N7S
MW 299.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.88

Activity Summary

IC50 12 meas. best 7.96
Kd 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent protein kinase 1
CHEMBL4273
 IC50 7.96 7.89 11.0 2
cGMP-dependent protein kinase 2
CHEMBL2896
 IC50 7.47 7.47 34.0 1
STE20/SPS1-related proline-alanine-rich protein kinase
CHEMBL1163108
 IC50 7.46 7.46 35.0 1
Protein kinase C theta type
CHEMBL3920
 IC50 7.44 7.44 36.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.19 7.19 64.0 1
Serine/threonine-protein kinase LATS1
CHEMBL6167
 IC50 7.19 7.19 64.0 1
Serine/threonine-protein kinase LATS2
CHEMBL5907
 IC50 7.16 7.16 70.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.15 7.15 71.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 7.08 6.545 84.0 2
Unchecked
CHEMBL612545
 IC50 6.0 6.0 990.0 1
Unchecked
CHEMBL612545
 Kd 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent protein kinase 1 IC50 = 11.0 nM 7.96 Inhibition of PKG1 alpha (unknown origin) 37843072
cGMP-dependent protein kinase 1 IC50 = 15.0 nM 7.82 Inhibition of PKG1 beta (unknown origin) 37843072
cGMP-dependent protein kinase 2 IC50 = 34.0 nM 7.47 Inhibition of PKG2 (unknown origin) 37843072
STE20/SPS1-related proline-alanine-rich protein kinase IC50 = 35.0 nM 7.46 Inhibition of STLK3 (unknown origin) 37843072
Protein kinase C theta type IC50 = 36.0 nM 7.44 Inhibition of PKC theta (unknown origin) 37843072
Serine/threonine-protein kinase LATS1 IC50 = 64.0 nM 7.19 Inhibition of LATS1 (unknown origin) 37843072
Dual specificity protein kinase CLK1 IC50 = 64.0 nM 7.19 Inhibition of CLK1 (unknown origin) 37843072
Serine/threonine-protein kinase LATS2 IC50 = 70.0 nM 7.16 Inhibition of LATS2 (unknown origin) 37843072
Dual specificity protein kinase CLK2 IC50 = 71.0 nM 7.15 Inhibition of CLK2 (unknown origin) 37843072
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 84.0 nM 7.08 Inhibition of PKAc alpha (unknown origin) 37843072
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 970.0 nM 6.01 Inhibition of wild type PKAc alpha (unknown origin) using CREB KRREILSRRPSYR-bio... 37843072
Unchecked IC50 = 990.0 nM 6.0 Inhibition of human full length DNAJB1-PRKCA gene fusion of J-PKAc alpha chimeri... 37843072
Unchecked Kd = 5800.0 nM 5.24 Binding affinity to human full length DNAJB1-PRKCA gene fusion of J-PKAc alpha c... 37843072

Literature References

PubMed DOI Target Context # Activities
37843072 10.1021/acs.jnatprod.3c00394 cGMP-dependent protein kinase 1 4
37843072 10.1021/acs.jnatprod.3c00394 Unchecked 3
37843072 10.1021/acs.jnatprod.3c00394 cAMP-dependent protein kinase catalytic subunit alpha 2
37843072 10.1021/acs.jnatprod.3c00394 Protein kinase C theta type 2
37843072 10.1021/acs.jnatprod.3c00394 Dual specificity protein kinase CLK1 2
37843072 10.1021/acs.jnatprod.3c00394 Dual specificity protein kinase CLK2 2
37843072 10.1021/acs.jnatprod.3c00394 cGMP-dependent protein kinase 2 2
37843072 10.1021/acs.jnatprod.3c00394 STE20/SPS1-related proline-alanine-rich protein kinase 2
37843072 10.1021/acs.jnatprod.3c00394 Casein kinase I isoform alpha 1
37843072 10.1021/acs.jnatprod.3c00394 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
37843072 10.1021/acs.jnatprod.3c00394 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
37843072 10.1021/acs.jnatprod.3c00394 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
37843072 10.1021/acs.jnatprod.3c00394 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
37843072 10.1021/acs.jnatprod.3c00394 Serine/threonine-protein kinase LATS1 1
37843072 10.1021/acs.jnatprod.3c00394 Serine/threonine-protein kinase LATS2 1

Data from ChEMBL 36 via Core Engine