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Compound Detail

CHEMBL4753043

NETARSUDIL-M1
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NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753043
Name NETARSUDIL-M1
Phase Preclinical
Structure Type MOL
InChI Key LTXBFJFJUIJOQE-GOSISDBHSA-N

Known Names

Netarsudil-m1
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
1
Known Names

Molecular Properties

321.4
MW (Da)
2.41
ALogP
4
HBA
3
HBD
88.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown
USAN Stem -dil-

Extended Properties

Molecular Formula C19H19N3O2
MW 321.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.62

Activity Summary

Ki 6 meas. best 9.7
IC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 Ki 9.7 9.7 0.2 3
Rho-associated protein kinase 1
CHEMBL3231
 Ki 9.7 9.7 0.2 3
Unchecked
CHEMBL612545
 IC50 8.52 8.09 3.0 2
Myosin light chain kinase family member 4
CHEMBL5426
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 Ki = 0.2 nM 9.7 Inhibition of human ROCK2 expressed in baculovirus expression system by Kinase-G... 32482069
Rho-associated protein kinase 1 Ki = 0.2 nM 9.7 Inhibition of human ROCK1 expressed in baculovirus expression system by Kinase-G... 32482069
Rho-associated protein kinase 2 Ki = 0.2 nM 9.7 Inhibition of recombinant human GST-tagged ROCK2 catalytic domain expressed in b... 32805407
Rho-associated protein kinase 1 Ki = 0.2 nM 9.7 Inhibition of recombinant human GST-tagged ROCK1 catalytic domain expressed in b... 32805407
Rho-associated protein kinase 1 Ki = 0.2 nM 9.7 Inhibition of Rock1 (unknown origin) by Kinase Glo luminescence assay 34536672
Rho-associated protein kinase 2 Ki = 0.2 nM 9.7 Inhibition of Rock2 (unknown origin) by Kinase Glo luminescence assay 34536672
Unchecked IC50 = 3.0 nM 8.52 Induction of disruption of actin stress fibers in PTM cells by actin stress fibe... 34536672
Unchecked IC50 = 22.0 nM 7.66 Induction of disruption of actin stress fibers in PTM cells by actin stress fibe... 34536672
Myosin light chain kinase family member 4 IC50 = 550.0 nM 6.26 n Vitro Effect Assay: Table 4: Assay for Inhibitory Effect on Myosin Light Chain... -

Literature References

PubMed DOI Target Context # Activities
34536672 10.1016/j.ejmech.2021.113842 Unchecked 2
32482069 10.1021/acs.jmedchem.9b01033 Rho-associated protein kinase 2 1
32482069 10.1021/acs.jmedchem.9b01033 Rho-associated protein kinase 1 1
32805407 10.1016/j.bmcl.2020.127474 Rho-associated protein kinase 2 1
32805407 10.1016/j.bmcl.2020.127474 Rho-associated protein kinase 1 1
34536672 10.1016/j.ejmech.2021.113842 Rho-associated protein kinase 1 1
34536672 10.1016/j.ejmech.2021.113842 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine