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Compound Detail

CHEMBL5848986

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NCCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F

Basic Information

ChEMBL ID CHEMBL5848986
Phase Preclinical
Structure Type MOL
InChI Key DRRLOKQBVIVNIT-AWEZNQCLSA-N
7
Targets
22
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
2.99
ALogP
4
HBA
2
HBD
81.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24F4N2O3
MW 404.40
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.57

Activity Summary

IC50 22 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
IC50 7.7 7.7 20.0 4
Pro-cathepsin H
CHEMBL2225
IC50 6.96 6.96 110.0 4
Cathepsin B
CHEMBL4072
IC50 6.31 6.31 485.0 4
Cathepsin F
CHEMBL2517
IC50 6.3 6.3 500.0 2
Procathepsin L
CHEMBL3837
IC50 6.16 6.16 700.0 4
Cathepsin L2
CHEMBL3272
IC50 5.24 5.24 5720.0 2
Cathepsin S
CHEMBL2954
IC50 5.0 5.0 9980.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 20.0 nM 7.7 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Cathepsin K IC50 = 20.0 nM 7.7 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Cathepsin K IC50 = 20.0 nM 7.7 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Cathepsin K IC50 = 20.0 nM 7.7 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Pro-cathepsin H IC50 = 110.0 nM 6.96 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Pro-cathepsin H IC50 = 110.0 nM 6.96 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Pro-cathepsin H IC50 = 110.0 nM 6.96 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Pro-cathepsin H IC50 = 110.0 nM 6.96 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Cathepsin B IC50 = 485.0 nM 6.31 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Cathepsin B IC50 = 485.0 nM 6.31 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Cathepsin B IC50 = 485.0 nM 6.31 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Cathepsin B IC50 = 485.0 nM 6.31 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Cathepsin F IC50 = 500.0 nM 6.3 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Cathepsin F IC50 = 500.0 nM 6.3 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Procathepsin L IC50 = 700.0 nM 6.16 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Procathepsin L IC50 = 700.0 nM 6.16 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Procathepsin L IC50 = 700.0 nM 6.16 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Procathepsin L IC50 = 700.0 nM 6.16 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -
Cathepsin L2 IC50 = 5720.0 nM 5.24 Inhibition of Lysine Gingipain: The capacities of compounds of the present inven... -
Cathepsin L2 IC50 = 5720.0 nM 5.24 Inhibition Assay: The capacities of compounds of the present invention to inhibi... -

Data from ChEMBL 36 via Core Engine