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Compound Detail

CHEMBL5303451

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CN1CCC(C#N)(NC(=O)[C@@H](NC(=O)N2CCOCC2)C(C)(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5303451
Phase Preclinical
Structure Type MOL
InChI Key ZJHRRAJHJNQDON-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
0.55
ALogP
5
HBA
2
HBD
97.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H31N5O3
MW 365.48
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness -1.06

Activity Summary

Kd 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 Kd 6.57 6.57 272.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S Kd = 272.0 nM 6.57 Scintillation proximity assay (CTSS) -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5723586 Unchecked 14
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL5303304 HEK-293T 3
- 10.6019/CHEMBL5723586 Caspase-8 2
- 10.6019/CHEMBL5723586 Caspase-7 2
- 10.6019/CHEMBL5723586 Caspase-6 2
- 10.6019/CHEMBL5723586 Caspase-5 2
- 10.6019/CHEMBL5723586 Caspase-4 2
- 10.6019/CHEMBL5723586 Caspase-3 2
- 10.6019/CHEMBL5723586 Caspase-2 2
- 10.6019/CHEMBL5723586 Caspase-1 2
- 10.6019/CHEMBL5723586 Caspase-9 2
- 10.6019/CHEMBL5723586 Kallikrein-1 2
- 10.6019/CHEMBL5723586 Kallikrein-12 2
- 10.6019/CHEMBL5723586 Caspase-10 2
- 10.6019/CHEMBL5723586 Chymotrypsin-C 2
- 10.6019/CHEMBL5723586 Neutrophil elastase 2
- 10.6019/CHEMBL5723586 Kallikrein-13 2
- 10.6019/CHEMBL5723586 Cathepsin S 2

Data from ChEMBL 36 via Core Engine