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Compound Detail

CHEMBL5569457

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N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569457
Phase Preclinical
Structure Type MOL
InChI Key JGROXKKMPXLGHO-QYDYLWNGSA-N
3
Targets
7
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

716.9
MW (Da)
4.11
ALogP
9
HBA
6
HBD
192.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H44N8O4S2
MW 716.93
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.66

Activity Summary

Ki 5 meas. best 8.47
IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transmembrane protease serine 6
CHEMBL1795139
 Ki 8.47 8.375 3.4 2
Transmembrane protease serine 6
CHEMBL1795139
 IC50 7.66 7.66 22.0 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 Ki 7.0 7.0 99.2 2
Prothrombin
CHEMBL204
 Ki 6.92 6.92 120.0 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 IC50 6.45 6.45 352.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.12 mL.min-1.g-1 Rattus norvegicus
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 = 3.4 nM 8.47 Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate ass... 39028865
Transmembrane protease serine 6 Ki = 5.3 nM 8.28 Competitive tight binding inhibition of recombinant human TMPRSS6 using Boc-QAR-... 39028865
Transmembrane protease serine 6 IC50 = 22.0 nM 7.66 Inhibition of human TMPRSS6 transfected in HEK293SL cells using Boc-QAR-AMC as s... 39028865
Suppressor of tumorigenicity 14 protein Ki = 99.2 nM 7.0 Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate ... 39028865
Suppressor of tumorigenicity 14 protein Ki = 100.0 nM 7.0 Mixed inhibition of recombinant human Matriptase using Boc-QAR-AMC as substrate ... 39028865
Prothrombin Ki = 120.0 nM 6.92 Inhibition of recombinant human thrombin using Boc-QAR-AMC as substrate assessed... 39028865
Suppressor of tumorigenicity 14 protein IC50 = 352.0 nM 6.45 Inhibition of human Matriptase transfected in HEK293SL cells using Boc-QAR-AMC a... 39028865

Literature References

PubMed DOI Target Context # Activities
39028865 10.1021/acs.jmedchem.4c00922 Unchecked 4
39028865 10.1021/acs.jmedchem.4c00922 ADMET 4
39028865 10.1021/acs.jmedchem.4c00922 Transmembrane protease serine 6 3
39028865 10.1021/acs.jmedchem.4c00922 Suppressor of tumorigenicity 14 protein 3
39028865 10.1021/acs.jmedchem.4c00922 Prothrombin 1
39028865 10.1021/acs.jmedchem.4c00922 Coagulation factor X 1
39028865 10.1021/acs.jmedchem.4c00922 Furin 1
39028865 10.1021/acs.jmedchem.4c00922 No relevant target 1

Data from ChEMBL 36 via Core Engine