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Compound Detail

CHEMBL1643368

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Nc1nccc2cc(O[C@H]3CCCNC3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643368
Phase Preclinical
Structure Type MOL
InChI Key YHTZIHUTLKKYNH-LBPRGKRZSA-N
3
Targets
6
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
1.95
ALogP
4
HBA
2
HBD
60.2
PSA (Ų)
0.85
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 C14H17N3O
MW 243.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.05

Activity Summary

IC50 4 meas. best 5.95
Ki 2 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 Ki 7.43 7.43 37.1 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 5.95 5.95 1122.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 5.67 5.5467 2138.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 4.7 4.7 19952.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.5 mL.min-1.kg-1 Mus musculus
CL 9.5 mL.min-1.kg-1 Mus musculus
F 75.0 % Mus musculus
F 75.0 % Mus musculus
T1/2 5.8 hr Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Mus musculus
T1/2 1.167 hr Rattus norvegicus
T1/2 5.8 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 = 37.15 nM 7.43 Binding affinity to ROCK1 21251828
Rho-associated protein kinase 2 IC50 = 1122.02 nM 5.95 Inhibition of ROCK2 by IMAP assay 21251828
Rho-associated protein kinase 1 IC50 = 2137.96 nM 5.67 Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polari... 21145740
Rho-associated protein kinase 1 IC50 = 2137.96 nM 5.67 Inhibition of ROCK1 by IMAP assay 21251828
Rho-associated protein kinase 1 IC50 = 5011.87 nM 5.3 Inhibition of ROCK1 in human THP cells assessed as inhibition of MCP1-induced ce... 21251828
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 19952.62 nM 4.7 Displacement of [3H]dofetilide from human ERG 21145740

Literature References

PubMed DOI Target Context # Activities
21145740 10.1016/j.bmcl.2010.11.060 Unchecked 5
21251828 10.1016/j.bmcl.2010.12.104 Mus musculus 4
21145740 10.1016/j.bmcl.2010.11.060 Mus musculus 4
21251828 10.1016/j.bmcl.2010.12.104 Rho-associated protein kinase 1 3
21145740 10.1016/j.bmcl.2010.11.060 Caco-2 2
21145740 10.1016/j.bmcl.2010.11.060 Rho-associated protein kinase 1 2
21145740 10.1016/j.bmcl.2010.11.060 Liver microsomes 2
21251828 10.1016/j.bmcl.2010.12.104 Caco-2 2
21145740 10.1016/j.bmcl.2010.11.060 Serine/threonine-protein kinase PLK3 1
21145740 10.1016/j.bmcl.2010.11.060 Platelet-derived growth factor receptor alpha 1
21145740 10.1016/j.bmcl.2010.11.060 cAMP-dependent protein kinase catalytic subunit PRKX 1
21145740 10.1016/j.bmcl.2010.11.060 Proto-oncogene tyrosine-protein kinase receptor Ret 1
21145740 10.1016/j.bmcl.2010.11.060 Rho-associated protein kinase 2 1
21145740 10.1016/j.bmcl.2010.11.060 Serine/threonine-protein kinase Sgk2 1
21251828 10.1016/j.bmcl.2010.12.104 Rho-associated protein kinase 2 1
21145740 10.1016/j.bmcl.2010.11.060 Angiopoietin-1 receptor 1
21145740 10.1016/j.bmcl.2010.11.060 Tyrosine-protein kinase receptor TYRO3 1
21145740 10.1016/j.bmcl.2010.11.060 Tyrosine-protein kinase Fes/Fps 1
21145740 10.1016/j.bmcl.2010.11.060 Ephrin type-A receptor 8 1
21145740 10.1016/j.bmcl.2010.11.060 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1

Data from ChEMBL 36 via Core Engine