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Compound Detail

CHEMBL4465265

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Cl.N=C(N)c1ccc([C@@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465265
Phase Preclinical
Structure Type MOL
InChI Key DFCWVDGZBOIYOG-FYZYNONXSA-N
Parent Compound CHEMBL4596770
Active Moiety CHEMBL4596770
8
Targets
8
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

441.2
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20BClF3N3O3
MW 477.68

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kallikrein-5
CHEMBL4447
 IC50 8.3 8.3 5.0 1
Kallikrein-8
CHEMBL4812
 IC50 7.5 7.5 31.6 1
Plasma kallikrein
CHEMBL2000
 IC50 6.4 6.4 398.1 1
Kallikrein-14
CHEMBL2641
 IC50 6.4 6.4 398.1 1
Kallikrein-1
CHEMBL2319
 IC50 5.7 5.7 1995.3 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 IC50 5.7 5.7 1995.3 1
Coagulation factor X
CHEMBL244
 IC50 5.4 5.4 3981.1 1
Prothrombin
CHEMBL204
 IC50 4.7 4.7 19952.6 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kallikrein-5 IC50 = 5.012 nM 8.3 Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus... 31521475
Kallikrein-8 IC50 = 31.62 nM 7.5 Inhibition of recombinant human C-terminal 10-His-tagged KLK8 (Gln29 to Gly260 r... 31521475
Plasma kallikrein IC50 = 398.11 nM 6.4 Inhibition of human C-terminal 6-His-tagged KLKB1 (G20-A638 residues) expressed ... 31521475
Kallikrein-14 IC50 = 398.11 nM 6.4 Inhibition of recombinant human C-terminal 10-His-tagged KLK14 (Q19 to M248 resi... 31521475
Kallikrein-1 IC50 = 1995.26 nM 5.7 Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage ... 31521475
Suppressor of tumorigenicity 14 protein IC50 = 1995.26 nM 5.7 Inhibition of recombinant human N-terminal Met and 6-His-tagged matriptase (G596... 31521475
Coagulation factor X IC50 = 3981.07 nM 5.4 Inhibition of recombinant human C-terminal 10-His-tagged factor Xa (L24 to K488 ... 31521475
Prothrombin IC50 = 19952.62 nM 4.7 Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 re... 31521475

Literature References

PubMed DOI Target Context # Activities
31521475 10.1016/j.bmcl.2019.126675 Kallikrein-5 4
31521475 10.1016/j.bmcl.2019.126675 Kallikrein-1 1
31521475 10.1016/j.bmcl.2019.126675 Plasma kallikrein 1
31521475 10.1016/j.bmcl.2019.126675 Kallikrein-7 1
31521475 10.1016/j.bmcl.2019.126675 Kallikrein-8 1
31521475 10.1016/j.bmcl.2019.126675 Kallikrein-14 1
31521475 10.1016/j.bmcl.2019.126675 Suppressor of tumorigenicity 14 protein 1
31521475 10.1016/j.bmcl.2019.126675 Prothrombin 1
31521475 10.1016/j.bmcl.2019.126675 Neutrophil elastase 1
31521475 10.1016/j.bmcl.2019.126675 Urokinase-type plasminogen activator 1
31521475 10.1016/j.bmcl.2019.126675 Coagulation factor X 1
31521475 10.1016/j.bmcl.2019.126675 Unchecked 1

Data from ChEMBL 36 via Core Engine