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Compound Detail

CHEMBL1233300

HYDROXYFASUDIL
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O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1233300
Name HYDROXYFASUDIL
Phase Preclinical
Structure Type MOL
InChI Key ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
13
Targets
25
Activities
3
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
0.92
ALogP
5
HBA
2
HBD
82.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H17N3O3S
MW 307.38
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.44

Activity Summary

IC50 10 meas. best 6.71
Kd 9 meas. best 6.27
Ki 6 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 Ki 7.5 6.99 31.6 4
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.71 6.3275 194.0 4
Rho-associated protein kinase 1
CHEMBL3231
 Kd 6.27 6.27 532.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.14 6.12 720.0 3
Rho-associated protein kinase 2
CHEMBL2973
 Kd 5.87 5.87 1349.0 1
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 Ki 5.66 5.66 2200.0 1
Serine/threonine-protein kinase N2
CHEMBL3032
 Kd 5.65 5.65 2260.0 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Kd 5.59 5.59 2541.0 1
Serine/threonine-protein kinase N1
CHEMBL3384
 Kd 5.53 5.53 2925.0 1
Unchecked
CHEMBL612545
 Kd 5.51 5.51 3070.0 1
Unchecked
CHEMBL612545
 IC50 5.42 5.42 3820.0 1
Acyl-CoA dehydrogenase family member 10
CHEMBL4105816
 Kd 5.4 5.4 3957.0 1
C-C motif chemokine 2
CHEMBL1649052
 IC50 5.16 5.16 6918.3 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase ULK1
CHEMBL6006
 Kd 4.63 4.63 23273.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 Kd 4.62 4.62 24056.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 4.57 4.57 27000.0 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 = 31.62 nM 7.5 Inhibition of ROCK-1 21145740
Rho-associated protein kinase 1 Ki = 150.0 nM 6.82 Inhibition of human leukocytic ROCK1 expressed in insect cells using KKRNRTLSV a... 26039570
Rho-associated protein kinase 1 Ki = 150.0 nM 6.82 Inhibition of human ROCK1 by homogenous luciferase assay 20000469
Rho-associated protein kinase 1 Ki = 150.0 nM 6.82 Inhibitory constant against ROCK1 16249185
Rho-associated protein kinase 2 IC50 = 194.0 nM 6.71 Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) ... 35816678
Rho-associated protein kinase 1 Kd = 532.0 nM 6.27 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Rho-associated protein kinase 2 IC50 = 575.44 nM 6.24 Inhibition of ROCK-2 by Immobilized metal ion affinity-based fluorescence polari... 21145740
Rho-associated protein kinase 2 IC50 = 600.0 nM 6.22 Inhibition of ROCK2 (unknown origin) 34998039
Rho-associated protein kinase 1 IC50 = 720.0 nM 6.14 Inhibition of ROCK1 (unknown origin) 34388381
Rho-associated protein kinase 2 IC50 = 720.0 nM 6.14 Inhibition of ROCK2 (unknown origin) 34388381
Rho-associated protein kinase 1 IC50 = 758.58 nM 6.12 Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polari... 21145740
Rho-associated protein kinase 1 IC50 = 800.0 nM 6.1 Inhibition of ROCK1 (unknown origin) 34998039
Rho-associated protein kinase 2 Kd = 1349.0 nM 5.87 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
cAMP-dependent protein kinase (PKA) Ki = 2200.0 nM 5.66 Inhibitory constant against PKA 16249185
Serine/threonine-protein kinase N2 Kd = 2260.0 nM 5.65 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase D2 Kd = 2541.0 nM 5.59 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase N1 Kd = 2925.0 nM 5.53 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Unchecked Kd = 3070.0 nM 5.51 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Unchecked IC50 = 3820.0 nM 5.42 Inhibition of ROCK in rat A7R5 cells assessed as cofilin serine 3 phosphorylatio... 35816678
Acyl-CoA dehydrogenase family member 10 Kd = 3957.0 nM 5.4 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
29191878 10.1126/science.aan4368 Unchecked 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
21145740 10.1016/j.bmcl.2010.11.060 Mus musculus 4
35816678 10.1021/acs.jmedchem.2c00474 No relevant target 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
21145740 10.1016/j.bmcl.2010.11.060 Rho-associated protein kinase 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22257127 10.1021/jm201265f Unchecked 1
29191878 10.1126/science.aan4368 Very long-chain specific acyl-CoA dehydrogenase, mitochondrial 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 11 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL1 1
29191878 10.1126/science.aan4368 AP2-associated protein kinase 1 1
26039570 10.1021/acs.jmedchem.5b00424 Rho-associated protein kinase 1 1
23953690 10.1016/j.bmc.2013.07.039 HT-1080 1
21145740 10.1016/j.bmcl.2010.11.060 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21145740 10.1016/j.bmcl.2010.11.060 C-C motif chemokine 2 1
21145740 10.1016/j.bmcl.2010.11.060 Rho-associated protein kinase 2 1
20000469 10.1021/jm9014263 Rho-associated protein kinase 1 1
34388381 10.1016/j.ejmech.2021.113742 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine