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Compound Detail

CHEMBL1643574

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Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643574
Phase Preclinical
Structure Type MOL
InChI Key IZFFAYAQVHNZHH-IBGZPJMESA-N
3
Targets
5
Activities
2
Assay Types
10
PK Parameters
16
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.86
ALogP
4
HBA
1
HBD
51.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O
MW 333.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.61

Activity Summary

IC50 4 meas. best 7.04
Ki 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.04 7.04 91.2 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.62 6.45 239.9 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.1 6.1 794.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 295.0 mL.min-1.kg-1 Rattus norvegicus
CL 295.0 mL.min-1.kg-1 Rattus norvegicus
F 7.0 % Rattus norvegicus
F 7.0 % Rattus norvegicus
T1/2 8.2 hr Rattus norvegicus
T1/2 0.2 hr Homo sapiens
T1/2 0.3667 hr Rattus norvegicus
T1/2 2.0 hr Mus musculus
T1/2 0.45 hr Rattus norvegicus
T1/2 8.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 91.2 nM 7.04 Inhibition of ROCK2 by IMAP assay 21251828
Rho-associated protein kinase 1 IC50 = 239.88 nM 6.62 Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polari... 21145740
Rho-associated protein kinase 1 IC50 = 239.88 nM 6.62 Inhibition of ROCK1 by IMAP assay 21251828
Rho-associated protein kinase 1 IC50 = 776.25 nM 6.11 Inhibition of ROCK1 in human THP cells assessed as inhibition of MCP1-induced ce... 21251828
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 794.33 nM 6.1 Displacement of [3H]dofetilide from human ERG 21145740

Literature References

PubMed DOI Target Context # Activities
21145740 10.1016/j.bmcl.2010.11.060 Rattus norvegicus 4
21251828 10.1016/j.bmcl.2010.12.104 Rattus norvegicus 4
21251828 10.1016/j.bmcl.2010.12.104 Rho-associated protein kinase 1 3
21145740 10.1016/j.bmcl.2010.11.060 Liver microsomes 2
21145740 10.1016/j.bmcl.2010.11.060 Caco-2 2
21251828 10.1016/j.bmcl.2010.12.104 Caco-2 2
21145740 10.1016/j.bmcl.2010.11.060 Rho-associated protein kinase 1 1
21145740 10.1016/j.bmcl.2010.11.060 ADMET 1
21145740 10.1016/j.bmcl.2010.11.060 Hepatocyte 1
21145740 10.1016/j.bmcl.2010.11.060 Cytochrome P450 2C19 1
21145740 10.1016/j.bmcl.2010.11.060 Cytochrome P450 3A4 1
21145740 10.1016/j.bmcl.2010.11.060 Cytochrome P450 1A2 1
21145740 10.1016/j.bmcl.2010.11.060 Cytochrome P450 2D6 1
21145740 10.1016/j.bmcl.2010.11.060 Cytochrome P450 2C9 1
21145740 10.1016/j.bmcl.2010.11.060 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21251828 10.1016/j.bmcl.2010.12.104 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine