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Compound Detail

CHEMBL5870472

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NCCCCC(NC(=O)C1CCCC1)C(=O)COc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5870472
Phase Preclinical
Structure Type MOL
InChI Key DOHXJAQSKHNDLH-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
2.72
ALogP
4
HBA
2
HBD
81.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26F2N2O3
MW 368.42
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.54

Activity Summary

IC50 8 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pro-cathepsin H
CHEMBL2225
 IC50 5.81 5.81 1550.0 4
Cathepsin K
CHEMBL268
 IC50 5.64 5.64 2290.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pro-cathepsin H IC50 = 1550.0 nM 5.81 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Pro-cathepsin H IC50 = 1550.0 nM 5.81 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Pro-cathepsin H IC50 = 1550.0 nM 5.81 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Pro-cathepsin H IC50 = 1550.0 nM 5.81 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Cathepsin K IC50 = 2290.0 nM 5.64 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Cathepsin K IC50 = 2290.0 nM 5.64 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Cathepsin K IC50 = 2290.0 nM 5.64 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Cathepsin K IC50 = 2290.0 nM 5.64 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -

Data from ChEMBL 36 via Core Engine