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Compound Detail

CHEMBL429298

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O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429298
Phase Preclinical
Structure Type MOL
InChI Key OZSMSRIUUDGTEP-UHFFFAOYSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.8
MW (Da)
2.48
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.92
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 C15H17ClN2O2S
MW 324.83
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.68

Activity Summary

IC50 6 meas. best 5.9
Ki 4 meas. best 5.42
EC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.37 6.37 430.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.9 5.2333 1258.9 6
Myosin light chain kinase, smooth muscle
CHEMBL2428
 Ki 5.42 5.42 3800.0 2
Unchecked
CHEMBL612545
 Ki 4.5 4.385 32000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 430.0 nM 6.37 Negative inotropic activity in guinea pig left atrium assessed as decrease in at... 18754582
Plasmodium falciparum IC50 = 1258.93 nM 5.9 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Myosin light chain kinase, smooth muscle Ki = 3800.0 nM 5.42 Inhibition of myosin light chain kinase 18077363
Myosin light chain kinase, smooth muscle Ki = 3800.0 nM 5.42 Inhibition of MLCK by HTRF assay 21130659
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 19952.62 nM 4.7 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Unchecked Ki = 32000.0 nM 4.5 Binding affinity at PKA 18077363
Unchecked Ki = 54000.0 nM 4.27 Binding affinity at PKC 18077363

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
18024584 10.1073/pnas.0709695104 H4 4
18754582 10.1021/jm800151n NON-PROTEIN TARGET 3
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
- 10.1101/2020.04.21.054387 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18077363 10.1073/pnas.0708800104 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
18754582 10.1021/jm800151n Ileum 1
17485504 10.1128/aac.01184-06 Unchecked 1
17485504 10.1128/aac.01184-06 Lethal factor 1
21130659 10.1016/j.bmc.2010.11.007 Myosin light chain kinase, smooth muscle 1
18077363 10.1073/pnas.0708800104 5'-AMP-activated protein kinase catalytic subunit alpha-2 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1D 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1G 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit beta 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit gamma 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type IV 1

Data from ChEMBL 36 via Core Engine