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Compound Detail

CHEMBL2164677

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N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164677
Phase Preclinical
Structure Type MOL
InChI Key FLFQFDSLOURIOC-HUUCEWRRSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
2.64
ALogP
3
HBA
2
HBD
89.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23FN4O2
MW 382.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.56

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin B
CHEMBL4072
 IC50 5.85 5.85 1420.0 1
Cathepsin S
CHEMBL2954
 IC50 5.47 5.47 3360.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 250.0 mL.min-1.g-1 Rattus norvegicus
CL 18.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin B IC50 = 1420.0 nM 5.85 Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated ... 22742641
Cathepsin S IC50 = 3360.0 nM 5.47 Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated ... 22742641

Literature References

PubMed DOI Target Context # Activities
22742641 10.1021/jm3007257 Unchecked 2
22742641 10.1021/jm3007257 Liver microsomes 2
22742641 10.1021/jm3007257 No relevant target 2
- 10.6019/CHEMBL3301361 No relevant target 2
22742641 10.1021/jm3007257 Cathepsin B 1
22742641 10.1021/jm3007257 Cathepsin S 1
22742641 10.1021/jm3007257 Procathepsin L 1
22742641 10.1021/jm3007257 Cathepsin K 1

Data from ChEMBL 36 via Core Engine