Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3115900

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115900
Phase Preclinical
Structure Type MOL
InChI Key DEEHPLDVAKJVIC-RPWUZVMVSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
2.03
ALogP
6
HBA
7
HBD
177.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N5O5
MW 523.63
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.05

Activity Summary

IC50 4 meas. best 6.58
Ki 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin K-dependent protein C
CHEMBL4444
 Ki 7.0 7.0 100.0 1
Vitamin K-dependent protein C
CHEMBL4444
 IC50 6.58 6.58 260.0 1
Coagulation factor XI
CHEMBL2820
 Ki 6.1 6.1 800.0 1
Coagulation factor XI
CHEMBL2820
 IC50 5.72 5.72 1900.0 1
Prothrombin
CHEMBL204
 Ki 5.7 5.7 2000.0 1
Prothrombin
CHEMBL204
 IC50 5.41 5.41 3900.0 1
Coagulation factor X
CHEMBL244
 Ki 5.1 5.1 8000.0 1
Coagulation factor X
CHEMBL244
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin K-dependent protein C Ki = 100.0 nM 7.0 Competitive inhibition of human APC using S-2366 as substrate 24418773
Vitamin K-dependent protein C IC50 = 260.0 nM 6.58 Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds f... 24418773
Coagulation factor XI Ki = 800.0 nM 6.1 Competitive inhibition of human coagulation factor 11a using S-2366 as substrate 24418773
Coagulation factor XI IC50 = 1900.0 nM 5.72 Inhibition of human coagulation factor 11a using S-2366 as substrate preincubate... 24418773
Prothrombin Ki = 2000.0 nM 5.7 Competitive inhibition of human thrombin using S-2366 as substrate 24418773
Prothrombin IC50 = 3900.0 nM 5.41 Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seco... 24418773
Coagulation factor X Ki = 8000.0 nM 5.1 Competitive inhibition of human coagulation factor 10a using S-2765 as substrate 24418773
Coagulation factor X IC50 = 23000.0 nM 4.64 Inhibition of human coagulation factor 10a using S-2765 as substrate preincubate... 24418773

Literature References

PubMed DOI Target Context # Activities
24418773 10.1016/j.bmcl.2013.12.094 Coagulation factor XI 2
24418773 10.1016/j.bmcl.2013.12.094 Coagulation factor X 2
24418773 10.1016/j.bmcl.2013.12.094 Prothrombin 2
24418773 10.1016/j.bmcl.2013.12.094 Vitamin K-dependent protein C 2
24418773 10.1016/j.bmcl.2013.12.094 No relevant target 1
24418773 10.1016/j.bmcl.2013.12.094 Unchecked 1

Data from ChEMBL 36 via Core Engine