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Compound Detail

CHEMBL200884

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N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200884
Phase Preclinical
Structure Type MOL
InChI Key SOFNUHHKAHJEAL-INIZCTEOSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.40
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O2
MW 313.40
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.71

Activity Summary

IC50 10 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 8.28 8.14 5.3 2
Cathepsin S
CHEMBL4098
 IC50 7.89 7.645 13.0 2
Procathepsin L
CHEMBL3837
 IC50 7.26 6.95 55.0 2
Cathepsin B
CHEMBL4072
 IC50 6.03 5.375 940.0 2
Cathepsin K
CHEMBL268
 IC50 5.99 5.99 1030.0 1
A20
CHEMBL613850
 IC50 5.91 5.91 1220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 5.3 nM 8.28 Inhibitory activity against human cathepsin S 16302795
Cathepsin S IC50 = 10.0 nM 8.0 Inhibitory activity against human cathepsin S expressed in ramos cells 16302795
Cathepsin S IC50 = 13.0 nM 7.89 Inhibitory activity against mouse cathepsin S 16302795
Cathepsin S IC50 = 40.0 nM 7.4 Inhibitory activity against mouse cathepsin S in mouse splenocytes 16302795
Procathepsin L IC50 = 55.0 nM 7.26 Inhibitory activity against human cathepsin L 16302795
Procathepsin L IC50 = 230.0 nM 6.64 Inhibitory activity against human cathepsin L expressed in HepG2 cells 16302795
Cathepsin B IC50 = 940.0 nM 6.03 Inhibitory activity against human cathepsin B expressed in HepG2 cells 16302795
Cathepsin K IC50 = 1030.0 nM 5.99 Inhibitory activity against humanized rabbit cathepsin K 16302795
A20 IC50 = 1220.0 nM 5.91 Effect of compound on antigen presentation in mouse A20 cells transfected with P... 16302795
Cathepsin B IC50 = 19000.0 nM 4.72 Inhibitory activity against human cathepsin B 16302795

Literature References

PubMed DOI Target Context # Activities
16302795 10.1021/jm0504961 Cathepsin S 4
16302795 10.1021/jm0504961 Cathepsin B 2
16302795 10.1021/jm0504961 Procathepsin L 2
16302795 10.1021/jm0504961 Cathepsin K 1
16302795 10.1021/jm0504961 A20 1

Data from ChEMBL 36 via Core Engine