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Compound Detail

CHEMBL1667963

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Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1667963
Phase Preclinical
Structure Type MOL
InChI Key QITCSTCJTLZZMU-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
0.80
ALogP
5
HBA
2
HBD
88.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N4O2S
MW 306.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.31

Activity Summary

IC50 9 meas. best 6.24
Ki 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 Ki 7.46 7.46 34.7 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.24 6.24 575.4 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.12 5.5933 758.6 3
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
 IC50 5.2 5.2 6309.6 1
Serine/threonine-protein kinase D1
CHEMBL3863
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 4.7 4.7 19952.6 1
Protein kinase C delta type
CHEMBL2996
 IC50 4.6 4.6 25118.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 34.0 mL.min-1.kg-1 Mus musculus
F 57.0 % Mus musculus
T1/2 0.75 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 1 Ki = 34.67 nM 7.46 Binding affinity to ROCK1 21251828
Rho-associated protein kinase 2 IC50 = 575.44 nM 6.24 Inhibition of ROCK2 by IMAP assay 21251828
Rho-associated protein kinase 1 IC50 = 758.58 nM 6.12 Inhibition of ROCK1 by IMAP assay 21251828
Rho-associated protein kinase 1 IC50 = 3162.28 nM 5.5 Inhibition of ROCK1 by RFBA assay 21251828
cAMP-dependent protein kinase catalytic subunit PRKX IC50 = 6309.57 nM 5.2 Inhibition of human PrkX by RFBA assay 21251828
Rho-associated protein kinase 1 IC50 = 6918.31 nM 5.16 Inhibition of ROCK1 in human THP cells assessed as inhibition of MCP1-induced ce... 21251828
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of PKA by RFBA assay 21251828
Serine/threonine-protein kinase D1 IC50 = 10000.0 nM 5.0 Inhibition of human PKCmu by RFBA assay 21251828
Protein kinase C epsilon type IC50 = 19952.62 nM 4.7 Inhibition of human PKCeta by RFBA assay 21251828
Protein kinase C delta type IC50 = 25118.86 nM 4.6 Inhibition of human PKCdelta by RFBA assay 21251828

Literature References

PubMed DOI Target Context # Activities
21251828 10.1016/j.bmcl.2010.12.104 Rho-associated protein kinase 1 4
21251828 10.1016/j.bmcl.2010.12.104 Mus musculus 4
21251828 10.1016/j.bmcl.2010.12.104 cAMP-dependent protein kinase catalytic subunit PRKX 1
21251828 10.1016/j.bmcl.2010.12.104 Unchecked 1
21251828 10.1016/j.bmcl.2010.12.104 Serine/threonine-protein kinase D1 1
21251828 10.1016/j.bmcl.2010.12.104 Protein kinase C epsilon type 1
21251828 10.1016/j.bmcl.2010.12.104 Protein kinase C delta type 1
21251828 10.1016/j.bmcl.2010.12.104 Caco-2 1
21251828 10.1016/j.bmcl.2010.12.104 Rho-associated protein kinase 2 1
21251828 10.1016/j.bmcl.2010.12.104 Homo sapiens 1

Data from ChEMBL 36 via Core Engine