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Compound Detail

CHEMBL3314440

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COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314440
Phase Preclinical
Structure Type MOL
InChI Key OKARASJFKYWZSK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
2.45
ALogP
6
HBA
2
HBD
110.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O4
MW 434.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

Ki 2 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.18 9.18 0.7 1
Prothrombin
CHEMBL204
 Ki 5.59 5.59 2578.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.33 mL.min-1.kg-1 Canis lupus familiaris
F 50.0 % Canis lupus familiaris
T1/2 4.95 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.66 nM 9.18 Inhibition of purified human factor Xa 24951330
Prothrombin Ki = 2578.0 nM 5.59 Inhibition of human thrombin 24951330

Literature References

PubMed DOI Target Context # Activities
24951330 10.1016/j.bmcl.2014.05.101 Canis familiaris 4
24951330 10.1016/j.bmcl.2014.05.101 Unchecked 2
24951330 10.1016/j.bmcl.2014.05.101 Coagulation factor X 1
24951330 10.1016/j.bmcl.2014.05.101 ADMET 1
24951330 10.1016/j.bmcl.2014.05.101 Trypsin 1
24951330 10.1016/j.bmcl.2014.05.101 Prothrombin 1
24951330 10.1016/j.bmcl.2014.05.101 Plasma kallikrein 1
24951330 10.1016/j.bmcl.2014.05.101 Vitamin K-dependent protein C 1
24951330 10.1016/j.bmcl.2014.05.101 Coagulation factor IX 1
24951330 10.1016/j.bmcl.2014.05.101 Coagulation factor XI 1
24951330 10.1016/j.bmcl.2014.05.101 Urokinase-type plasminogen activator 1
24951330 10.1016/j.bmcl.2014.05.101 Plasma 1
24951330 10.1016/j.bmcl.2014.05.101 Tissue-type plasminogen activator 1

Data from ChEMBL 36 via Core Engine