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Compound Detail

CHEMBL490920

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CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490920
Phase Preclinical
Structure Type MOL
InChI Key ZEZGJKSEBRELAS-PEDHHIEDSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
-0.11
ALogP
5
HBA
3
HBD
128.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H29N3O6
MW 383.45
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness -0.15

Activity Summary

IC50 5 meas. best 8.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin B
CHEMBL4072
 IC50 8.65 7.7025 2.2 4
Procathepsin L
CHEMBL3837
 IC50 5.51 5.51 3090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin B IC50 = 2.24 nM 8.65 Inhibition of cathepsin B (unknown origin) assessed as reduction in 7-amino-4-me... 30473362
Cathepsin B IC50 = 2.44 nM 8.61 Inhibition of cathepsin B in human SH-SY5Y cells using RR-AMC as substrate by fl... 27318120
Cathepsin B IC50 = 3.7 nM 8.43 Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubate... 27318120
Procathepsin L IC50 = 3090.0 nM 5.51 Inhibition of human liver cathepsin L after 30 mins by fluorometric end-point as... 19419206
Cathepsin B IC50 = 7560.0 nM 5.12 Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point as... 19419206

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 HEK-293T 2
29272750 10.1016/j.ejmech.2017.12.012 Cathepsin K 2
27318120 10.1016/j.ejmech.2016.06.008 Cathepsin B 2
27318120 10.1016/j.ejmech.2016.06.008 Calpain-1 catalytic subunit 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
27318120 10.1016/j.ejmech.2016.06.008 SH-SY5Y 1
27318120 10.1016/j.ejmech.2016.06.008 Procathepsin L 1
19419206 10.1021/jm8014734 Cathepsin B 1
30473362 10.1016/j.bmc.2018.10.017 Cathepsin B 1
29503024 10.1016/j.bmcl.2018.02.042 MCF-10A-neoT 1
29503024 10.1016/j.bmcl.2018.02.042 Cathepsin B 1
29223717 10.1016/j.bmc.2017.09.019 Cathepsin B 1
23252745 10.1021/jm301544x MCF-10A 1
19419206 10.1021/jm8014734 Cathepsin D 1
19419206 10.1021/jm8014734 Pro-cathepsin H 1

Data from ChEMBL 36 via Core Engine