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Compound Detail

CHEMBL215295

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N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215295
Phase Preclinical
Structure Type MOL
InChI Key UZAYUOPBAIRPKQ-XMMPIXPASA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
1.86
ALogP
5
HBA
6
HBD
157.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N5O4
MW 505.62
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.38

Activity Summary

IC50 6 meas. best 6.09
Ki 4 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin K-dependent protein C
CHEMBL4444
 Ki 6.3 6.3 500.0 1
Vitamin K-dependent protein C
CHEMBL4444
 IC50 6.09 5.93 820.0 2
Coagulation factor VII
CHEMBL3991
 Ki 5.16 5.16 7000.0 1
Coagulation factor VII
CHEMBL3991
 IC50 5.05 5.05 8900.0 1
Coagulation factor X
CHEMBL244
 Ki 4.8 4.8 16000.0 1
Prothrombin
CHEMBL204
 Ki 4.72 4.72 19000.0 1
Prothrombin
CHEMBL204
 IC50 4.44 4.385 36000.0 2
Coagulation factor X
CHEMBL244
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin K-dependent protein C Ki = 500.0 nM 6.3 Competitive inhibition of human APC using S-2366 as substrate 24418773
Vitamin K-dependent protein C IC50 = 820.0 nM 6.09 Inhibition of human aPC 16913694
Vitamin K-dependent protein C IC50 = 1700.0 nM 5.77 Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds f... 24418773
Coagulation factor VII Ki = 7000.0 nM 5.16 Competitive inhibition of human coagulation factor 7a using spectrozyme as subst... 24418773
Coagulation factor VII IC50 = 8900.0 nM 5.05 Inhibition of human coagulation factor 7a using spectrozyme as substrate preincu... 24418773
Coagulation factor X Ki = 16000.0 nM 4.8 Competitive inhibition of human coagulation factor 10a using S-2765 as substrate 24418773
Prothrombin Ki = 19000.0 nM 4.72 Competitive inhibition of human thrombin using S-2366 as substrate 24418773
Prothrombin IC50 = 36000.0 nM 4.44 Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seco... 24418773
Prothrombin IC50 = 47000.0 nM 4.33 Inhibition of human thrombin activity 16913694
Coagulation factor X IC50 = 48000.0 nM 4.32 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 Vitamin K-dependent protein C 22
24418773 10.1016/j.bmcl.2013.12.094 Unchecked 4
16913694 10.1021/jm0606950 Homo sapiens 3
24418773 10.1016/j.bmcl.2013.12.094 Coagulation factor VII 2
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
16913694 10.1021/jm0606950 Prothrombin 1
16913694 10.1021/jm0606950 Vitamin K-dependent protein C 1
24418773 10.1016/j.bmcl.2013.12.094 Plasma 1
24418773 10.1016/j.bmcl.2013.12.094 Coagulation factor IX 1
24418773 10.1016/j.bmcl.2013.12.094 No relevant target 1
- 10.6019/CHEMBL3301361 ADMET 1

Data from ChEMBL 36 via Core Engine