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Compound Detail

CHEMBL262697

CYANO-PYRROLIDINE
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Basic Information

ChEMBL ID CHEMBL262697
Name CYANO-PYRROLIDINE
Phase Preclinical
Structure Type MOL
InChI Key QJRYYOWARFCJQZ-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
2
PK Parameters
18
Publications
0
Known Names

Molecular Properties

96.1
MW (Da)
0.56
ALogP
2
HBA
0
HBD
27.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H8N2
MW 96.13
Aromatic Rings 0
Heavy Atoms 7
NP-Likeness -0.33

Activity Summary

IC50 11 meas. best 6.0
Ki 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 6.0 5.6857 1000.0 7
Procathepsin L
CHEMBL3837
 IC50 5.8 5.6 1584.9 2
Cathepsin K
CHEMBL268
 Ki 5.68 5.68 2100.0 1
Cathepsin B
CHEMBL4072
 IC50 4.82 4.82 15000.0 1
Cathepsin S
CHEMBL2954
 IC50 4.6 4.6 25118.9 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.2 hr -
T1/2 2.2 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 1000.0 nM 6.0 Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as subs... 11141092
Cathepsin K IC50 = 1500.0 nM 5.82 Effect of 10 mM of GSH on the inhibitory activity of compound against Cathepsin ... 11141092
Procathepsin L IC50 = 1584.89 nM 5.8 Inhibition of human recombinant cathepsin L after 1 hr 24900293
Cathepsin K IC50 = 1630.0 nM 5.79 Inhibition of Cathepsin K at pH 5.5 11141092
Cathepsin K IC50 = 2100.0 nM 5.68 Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC 15780613
Cathepsin K Ki = 2100.0 nM 5.68 Inhibition constant against human cathepsin K 15896958
Cathepsin K IC50 = 2300.0 nM 5.64 Inhibition of Cathepsin K at pH 7 11141092
Cathepsin K IC50 = 3400.0 nM 5.47 Effect of 10 mM of GSH on the inhibitory activity against Cathepsin K, at pH 7 11141092
Procathepsin L IC50 = 4000.0 nM 5.4 Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as subs... 11141092
Cathepsin K IC50 = 3981.07 nM 5.4 Inhibition of human recombinant cathepsin K after 1 hr 24900293
Cathepsin B IC50 = 15000.0 nM 4.82 Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as subs... 11141092
Cathepsin S IC50 = 25118.86 nM 4.6 Inhibition of human recombinant cathepsin S after 1 hr 24900293

Literature References

PubMed DOI Target Context # Activities
11141092 10.1021/jm0003440 Cathepsin K 5
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24900293 10.1021/ml100212k Cathepsin S 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30565923 10.1021/acs.jmedchem.8b01153 No relevant target 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
25375838 10.1021/jm501412a No relevant target 1
25375838 10.1021/jm501412a Unchecked 1
24900293 10.1021/ml100212k Plasma 1
24900293 10.1021/ml100212k Procathepsin L 1
24900293 10.1021/ml100212k Cathepsin B 1
24900293 10.1021/ml100212k Cathepsin K 1
24900293 10.1021/ml100212k Dipeptidyl peptidase 1 1
15896958 10.1016/j.bmcl.2005.04.032 Cathepsin K 1
15780613 10.1016/j.bmcl.2005.02.033 Cathepsin K 1
11141092 10.1021/jm0003440 Cathepsin B 1
11141092 10.1021/jm0003440 Procathepsin L 1

Data from ChEMBL 36 via Core Engine