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Compound Detail

CHEMBL134083

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Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL134083
Phase Preclinical
Structure Type MOL
InChI Key LNRUTWQSWUTEMQ-RDGATRHJSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

521.5
MW (Da)
3.54
ALogP
5
HBA
3
HBD
128.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25F2N3O5
MW 521.52
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.02

Activity Summary

IC50 5 meas. best 8.17
Ki 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin B
CHEMBL4072
 IC50 8.17 7.6967 6.8 3
Cathepsin B
CHEMBL4072
 Ki 6.96 6.96 109.0 1
Cathepsin S
CHEMBL2954
 Ki 6.39 6.39 406.0 1
Procathepsin L
CHEMBL3837
 IC50 6.26 6.26 554.0 1
Procathepsin L
CHEMBL3837
 Ki 6.18 6.18 661.0 1
Cathepsin S
CHEMBL2954
 IC50 6.03 6.03 937.0 1
Cathepsin K
CHEMBL268
 Ki 4.59 4.59 25940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin B IC50 = 6.8 nM 8.17 Inhibitory activity against recombinant human cathepsin B (cat B) expressed in b... 11741472
Cathepsin B IC50 = 6.8 nM 8.17 Inhibition of recombinant human cathepsin B expressed in baculovirus expression ... 36867428
Cathepsin B Ki = 109.0 nM 6.96 Inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibiti... 36867428
Cathepsin B IC50 = 180.0 nM 6.75 Competitive inhibition of human cathepsin B using Z-RR-AMC as substrate assessed... 36867428
Cathepsin S Ki = 406.0 nM 6.39 Inhibition of human cathepsin S using Z-VVR-AMC as substrate preincubated for 20... 36867428
Procathepsin L IC50 = 554.0 nM 6.26 Inhibitory activity against recombinant human cathepsin L (cat L) expressed in b... 11741472
Procathepsin L Ki = 661.0 nM 6.18 Inhibition of human cathepsin L using Z-FR-AMC as substrate preincubated for 20 ... 36867428
Cathepsin S IC50 = 937.0 nM 6.03 Inhibitory activity against recombinant human cathepsin S (cat S) expressed in b... 11741472
Cathepsin K Ki = 25940.0 nM 4.59 Inhibition of human cathepsin K using Z-LR-AMC as substrate preincubated for 20 ... 36867428

Literature References

PubMed DOI Target Context # Activities
36867428 10.1021/acs.jmedchem.2c01360 Cathepsin B 3
14592520 10.1016/j.bmcl.2003.08.006 Rattus norvegicus 1
11741472 10.1021/jm010206q Cathepsin B 1
11741472 10.1021/jm010206q Procathepsin L 1
11741472 10.1021/jm010206q Cathepsin S 1
30473362 10.1016/j.bmc.2018.10.017 Cathepsin B 1
36867428 10.1021/acs.jmedchem.2c01360 Cathepsin S 1
36867428 10.1021/acs.jmedchem.2c01360 Procathepsin L 1
36867428 10.1021/acs.jmedchem.2c01360 Cathepsin K 1

Data from ChEMBL 36 via Core Engine