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Compound Detail

CHEMBL3594314

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CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)CCCC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3594314
Phase Preclinical
Structure Type MOL
InChI Key YLOURKKYJRCESD-GDLZYMKVSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

571.7
MW (Da)
4.66
ALogP
7
HBA
4
HBD
143.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33N5O4S
MW 571.70
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.39

Activity Summary

Ki 9 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor VII/tissue factor
CHEMBL2095194
 Ki 8.8 8.8 1.6 2
Kallikrein-1
CHEMBL2319
 Ki 7.0 7.0 100.0 1
Vitamin K-dependent protein C
CHEMBL4444
 Ki 6.08 6.08 830.0 1
Coagulation factor X
CHEMBL244
 Ki 6.0 6.0 1000.0 1
Plasma kallikrein
CHEMBL2000
 Ki 5.77 5.77 1700.0 1
Trypsin
CHEMBL2095204
 Ki 5.57 5.57 2700.0 1
Prothrombin
CHEMBL204
 Ki 5.17 5.17 6700.0 1
Coagulation factor IX
CHEMBL2016
 Ki 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor VII/tissue factor Ki = 1.6 nM 8.8 Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincub... 26151189
Coagulation factor VII/tissue factor Ki = 1.6 nM 8.8 Inhibition of human Tissue factor/factor 7a 27015008
Kallikrein-1 Ki = 100.0 nM 7.0 Inhibition of human tissue kallikrein 1 measured for 30 mins 26151189
Vitamin K-dependent protein C Ki = 830.0 nM 6.08 Inhibition of human APC measured for 30 mins 26151189
Coagulation factor X Ki = 1000.0 nM 6.0 Inhibition of human F10a using S2222 as substrate measured for 30 mins 26151189
Plasma kallikrein Ki = 1700.0 nM 5.77 Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 m... 26151189
Trypsin Ki = 2700.0 nM 5.57 Inhibition of human trypsin measured for 30 mins 26151189
Prothrombin Ki = 6700.0 nM 5.17 Inhibition of human thrombin using S2238 as substrate measured for 30 mins 26151189
Coagulation factor IX Ki = 16000.0 nM 4.8 Inhibition of human F9a measured for 30 mins 26151189

Literature References

PubMed DOI Target Context # Activities
26151189 10.1021/acs.jmedchem.5b00788 Unchecked 2
26151189 10.1021/acs.jmedchem.5b00788 Plasma 1
26151189 10.1021/acs.jmedchem.5b00788 Kallikrein-1 1
26151189 10.1021/acs.jmedchem.5b00788 Plasma kallikrein 1
26151189 10.1021/acs.jmedchem.5b00788 Trypsin 1
26151189 10.1021/acs.jmedchem.5b00788 Vitamin K-dependent protein C 1
26151189 10.1021/acs.jmedchem.5b00788 Prothrombin 1
26151189 10.1021/acs.jmedchem.5b00788 Coagulation factor X 1
26151189 10.1021/acs.jmedchem.5b00788 Coagulation factor IX 1
26151189 10.1021/acs.jmedchem.5b00788 Coagulation factor VII/tissue factor 1
27015008 10.1021/acs.jmedchem.6b00244 Coagulation factor VII/tissue factor 1

Data from ChEMBL 36 via Core Engine