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Compound Detail

CHEMBL565079

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Cc1cccc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL565079
Phase Preclinical
Structure Type MOL
InChI Key UJBBWPQMJVUYPP-INIZCTEOSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
2.01
ALogP
5
HBA
2
HBD
99.8
PSA (Ų)
0.75
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 C21H27N5O2
MW 381.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.50

Activity Summary

IC50 12 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 7.9 7.72 12.6 3
Cathepsin L2
CHEMBL3272
 IC50 6.4 6.4 398.1 2
Cathepsin S
CHEMBL2954
 IC50 6.1 6.1 794.3 2
Cathepsin L
CHEMBL4295862
 IC50 5.7 5.7 2000.0 1
Cathepsin K
CHEMBL268
 IC50 5.6 5.6 2511.9 2
Cathepsin B
CHEMBL4072
 IC50 5.4 5.4 3981.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 12.59 nM 7.9 Inhibition of cathepsin L 19515558
Procathepsin L IC50 = 12.59 nM 7.9 Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleava... 19616430
Procathepsin L IC50 = 44.0 nM 7.36 Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 ... 29650289
Cathepsin L2 IC50 = 398.11 nM 6.4 Inhibition of cathepsin L2 19515558
Cathepsin L2 IC50 = 398.11 nM 6.4 Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleav... 19616430
Cathepsin S IC50 = 794.33 nM 6.1 Inhibition of cathepsin S 19515558
Cathepsin S IC50 = 794.33 nM 6.1 Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleava... 19616430
Cathepsin L IC50 = 2000.0 nM 5.7 Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincu... 29650289
Cathepsin K IC50 = 2511.89 nM 5.6 Inhibition of cathepsin K 19515558
Cathepsin K IC50 = 2511.89 nM 5.6 Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleava... 19616430
Cathepsin B IC50 = 3981.07 nM 5.4 Inhibition of cathepsin B 19515558
Cathepsin B IC50 = 3981.07 nM 5.4 Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic subs... 19616430

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 No relevant target 2
19515558 10.1016/j.bmcl.2009.05.071 Procathepsin L 1
19515558 10.1016/j.bmcl.2009.05.071 Cathepsin L2 1
19515558 10.1016/j.bmcl.2009.05.071 Cathepsin S 1
19515558 10.1016/j.bmcl.2009.05.071 Cathepsin K 1
19515558 10.1016/j.bmcl.2009.05.071 Cathepsin B 1
19616430 10.1016/j.bmcl.2009.06.090 Procathepsin L 1
19616430 10.1016/j.bmcl.2009.06.090 Cathepsin L2 1
19616430 10.1016/j.bmcl.2009.06.090 Cathepsin B 1
19616430 10.1016/j.bmcl.2009.06.090 Cathepsin K 1
19616430 10.1016/j.bmcl.2009.06.090 Cathepsin S 1
29650289 10.1016/j.bmcl.2018.03.020 Cathepsin L 1
29650289 10.1016/j.bmcl.2018.03.020 Procathepsin L 1
29650289 10.1016/j.bmcl.2018.03.020 Unchecked 1

Data from ChEMBL 36 via Core Engine