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Compound Detail

CHEMBL4081543

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CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081543
Phase Preclinical
Structure Type MOL
InChI Key JFPVABWUQNRDDL-VBOOUTDYSA-N
5
Targets
13
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

676.9
MW (Da)
3.18
ALogP
9
HBA
6
HBD
192.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H40N8O4S2
MW 676.87
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.69

Activity Summary

Ki 10 meas. best 9.4
IC50 3 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transmembrane protease serine 6
CHEMBL1795139
 Ki 9.4 9.18 0.4 3
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 Ki 8.4 8.2633 4.0 3
Transmembrane protease serine 6
CHEMBL1795139
 IC50 8.36 8.36 4.4 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 IC50 7.74 7.74 18.1 1
Caco-2
CHEMBL614058
 IC50 7.74 7.74 18.1 1
Prothrombin
CHEMBL204
 Ki 7.28 6.62 53.0 2
Coagulation factor X
CHEMBL244
 Ki 6.49 6.06 323.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 1.12 mL.min-1.g-1 Rattus norvegicus
T1/2 0.8 hr Homo sapiens
T1/2 1.2 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transmembrane protease serine 6 Ki = 0.4 nM 9.4 Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed ... 28219045
Transmembrane protease serine 6 Ki = 0.6 nM 9.22 Competitive tight binding inhibition of recombinant human TMPRSS6 using Boc-QAR-... 39028865
Transmembrane protease serine 6 Ki = 1.2 nM 8.92 Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate ass... 39028865
Suppressor of tumorigenicity 14 protein Ki = 4.0 nM 8.4 Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Es... 28219045
Transmembrane protease serine 6 IC50 = 4.4 nM 8.36 Inhibition of human TMPRSS6 transfected in HEK293SL cells using Boc-QAR-AMC as s... 39028865
Suppressor of tumorigenicity 14 protein Ki = 4.8 nM 8.32 Competitive tight binding inhibition of recombinant human Matriptase using Boc-Q... 39028865
Suppressor of tumorigenicity 14 protein Ki = 8.6 nM 8.07 Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate ... 39028865
Suppressor of tumorigenicity 14 protein IC50 = 18.1 nM 7.74 Inhibition of human Matriptase transfected in HEK293SL cells using Boc-QAR-AMC a... 39028865
Caco-2 IC50 = 18.1 nM 7.74 Disruption of epithelial integrity in human Caco-2 cells assessed as change in T... 39028865
Prothrombin Ki = 53.0 nM 7.28 Inhibition of recombinant human thrombin using Boc-QAR-AMC as substrate assessed... 39028865
Coagulation factor X Ki = 323.0 nM 6.49 Inhibition of FXA (unknown origin) 39028865
Prothrombin Ki = 1100.0 nM 5.96 Inhibition of thrombin (unknown origin) 39028865
Coagulation factor X Ki = 2315.0 nM 5.63 Inhibition of recombinant human FXA using Boc-QAR-AMC as substrate assessed as i... 39028865

Literature References

PubMed DOI Target Context # Activities
39028865 10.1021/acs.jmedchem.4c00922 Transmembrane protease serine 6 4
39028865 10.1021/acs.jmedchem.4c00922 Suppressor of tumorigenicity 14 protein 4
39028865 10.1021/acs.jmedchem.4c00922 Unchecked 4
39028865 10.1021/acs.jmedchem.4c00922 ADMET 4
28219045 10.1016/j.ejmech.2017.02.006 Transmembrane protease serine 6 2
28219045 10.1016/j.ejmech.2017.02.006 Suppressor of tumorigenicity 14 protein 2
39028865 10.1021/acs.jmedchem.4c00922 Prothrombin 2
39028865 10.1021/acs.jmedchem.4c00922 Coagulation factor X 2
39028865 10.1021/acs.jmedchem.4c00922 Furin 2
39028865 10.1021/acs.jmedchem.4c00922 Caco-2 2
28219045 10.1016/j.ejmech.2017.02.006 Unchecked 1
28219045 10.1016/j.ejmech.2017.02.006 Plasma 1
39028865 10.1021/acs.jmedchem.4c00922 No relevant target 1

Data from ChEMBL 36 via Core Engine