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Compound Detail

CHEMBL5273774

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CC(C)c1c(Oc2ccc(CN)cc2Cl)ccc2c1B(O)OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5273774
Phase Preclinical
Structure Type MOL
InChI Key ZIIWGJMMDJWIKB-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

331.6
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19BClNO3
MW 331.61

Activity Summary

IC50 8 meas. best 10.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.26 8.27 0.1 3
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 9.71 9.71 0.2 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.38 8.38 4.2 1
Protein kinase C alpha type
CHEMBL299
 IC50 7.97 7.97 10.8 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.33 7.33 47.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.055 nM 10.26 Competition Binding Assay: Phosphorylation of activity of ROCK1 and ROCK2 and th... -
Ribosomal protein S6 kinase alpha-1 IC50 = 0.195 nM 9.71 Competition Binding Assay: Phosphorylation of activity of ROCK1 and ROCK2 and th... -
RAC-alpha serine/threonine-protein kinase IC50 = 4.22 nM 8.38 Competition Binding Assay: Phosphorylation of activity of ROCK1 and ROCK2 and th... -
Protein kinase C alpha type IC50 = 10.8 nM 7.97 Competition Binding Assay: Phosphorylation of activity of ROCK1 and ROCK2 and th... -
Rho-associated protein kinase 2 IC50 = 47.0 nM 7.33 Inhibition of ROCK2 (unknown origin) incubated for 1 hr by KTNOMEscan kinase ass... 26486225
Unchecked IC50 = 47.2 nM 7.33 Competition Binding Assay: Phosphorylation of activity of ROCK1 and ROCK2 and th... -
Rho-associated protein kinase 1 IC50 = 59.0 nM 7.23 Inhibition of ROCK1 (unknown origin) incubated for 1 hr by KTNOMEscan kinase ass... 26486225
Unchecked IC50 = 59.6 nM 7.22 Competition Binding Assay: Phosphorylation of activity of ROCK1 and ROCK2 and th... -

Literature References

PubMed DOI Target Context # Activities
26486225 10.1021/acs.jmedchem.5b00683 Rho-associated protein kinase 1 1
26486225 10.1021/acs.jmedchem.5b00683 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine