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Compound Detail

CHEMBL3805662

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N#CCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3805662
Phase Preclinical
Structure Type MOL
InChI Key LJZGCVPFHDAQAO-QFIPXVFZSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
4.10
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20BrN3O2
MW 462.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.94

Activity Summary

Ki 8 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.59 8.315 2.6 2
Cathepsin B
CHEMBL4072
 Ki 6.92 6.7567 120.0 3
Cathepsin S
CHEMBL2954
 Ki 6.75 6.75 178.0 1
Procathepsin L
CHEMBL3837
 Ki 6.21 6.21 609.0 1
Cathepsin K
CHEMBL268
 Ki 6.03 6.03 930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.6 nM 8.59 Competitive inhibition of Trypanosoma brucei rhodesain in presence of varying le... 27890381
Unchecked Ki = 9.2 nM 8.04 Inhibition of Trypanosoma brucei rhodesain using 10 uM of Cbz-Phe-Arg-AMC as sub... 27890381
Cathepsin B Ki = 120.0 nM 6.92 Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6... 26985300
Cathepsin S Ki = 178.0 nM 6.75 Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate i... 26985300
Cathepsin B Ki = 205.0 nM 6.69 Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 4... 26985300
Cathepsin B Ki = 220.0 nM 6.66 Inhibition of human liver cathepsin B using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH ... 26985300
Procathepsin L Ki = 609.0 nM 6.21 Inhibition of human liver cathepsin L using Cbz-Phe-Arg-pNA as substrate incubat... 26985300
Cathepsin K Ki = 930.0 nM 6.03 Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate i... 26985300

Literature References

PubMed DOI Target Context # Activities
27890381 10.1016/j.bmcl.2016.11.036 Unchecked 5
26985300 10.1021/acsmedchemlett.5b00474 Cathepsin B 3
26985300 10.1021/acsmedchemlett.5b00474 Cathepsin S 1
26985300 10.1021/acsmedchemlett.5b00474 Cathepsin K 1
26985300 10.1021/acsmedchemlett.5b00474 Procathepsin L 1

Data from ChEMBL 36 via Core Engine