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Compound Detail

CHEMBL19902

DX-9065A
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CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19902
Name DX-9065A
Phase Preclinical
Structure Type MOL
InChI Key AGRCGQSFFMCBRE-ZEQRLZLVSA-N
9
Targets
26
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.99
ALogP
4
HBA
4
HBD
123.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O3
MW 444.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.06

Activity Summary

Ki 18 meas. best 8.15
IC50 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.15 7.5056 7.0 9
Coagulation factor X
CHEMBL244
 IC50 7.4 7.11 40.0 6
Coagulation factor X
CHEMBL3656
 Ki 7.39 7.39 41.0 1
Coagulation factor X
CHEMBL5062
 IC50 7.39 7.39 41.0 1
Serine protease 1
CHEMBL3769
 Ki 6.72 6.46 190.0 2
Serine protease 1
CHEMBL209
 Ki 6.21 6.21 620.0 1
Trypsin
CHEMBL2095204
 Ki 6.21 6.21 620.0 2
Trypsin II
CHEMBL4472
 Ki 6.21 6.21 620.0 1
Trypsin
CHEMBL2095204
 IC50 5.5 5.5 3200.0 1
Tissue-type plasminogen activator
CHEMBL1873
 Ki 4.68 4.68 21000.0 1
Plasminogen
CHEMBL1801
 Ki 4.64 4.64 23000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Macaca mulatta
CL 120.0 ml/min Homo sapiens
F 2.0 % Homo sapiens
F 2.0 % Homo sapiens
T1/2 20.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 7.0 nM 8.15 Binding affinity towards Coagulation factor X 9784099
Coagulation factor X Ki = 22.0 nM 7.66 Compound was tested for inhibition activity against factor Xa (FXa) 10346927
Coagulation factor X IC50 = 40.0 nM 7.4 Inhibition of human factor 10a 17416533
Coagulation factor X Ki = 40.0 nM 7.4 In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme sys... 10639283
Coagulation factor X IC50 = 41.0 nM 7.39 Compound was tested for the inhibition of serine protease factor Xa enzyme. 9873692
Coagulation factor X Ki = 41.0 nM 7.39 Inhibition of factor 10a 20503967
Coagulation factor X Ki = 41.0 nM 7.39 Inhibition of human factor 10a by Lineweaver-Burke plot 19128974
Coagulation factor X Ki = 41.0 nM 7.39 Inhibition of factor 10a in human plasma 18667303
Coagulation factor X Ki = 41.0 nM 7.39 Binding affinity towards Coagulation factor X 9784099
Coagulation factor X Ki = 41.0 nM 7.39 Inhibition of Factor Xa -
Coagulation factor X Ki = 41.0 nM 7.39 Binding affinity against Coagulation factor X 10669559
Coagulation factor X Ki = 41.0 nM 7.39 Inhibitory concentration against human Coagulation factor Xa (fXa) 11881991
Coagulation factor X IC50 = 70.0 nM 7.16 Inhibition of human factor 10a 19128974
Coagulation factor X IC50 = 70.0 nM 7.16 Inhibitory Activity against human Coagulation factor X 10956211
Coagulation factor X IC50 = 70.0 nM 7.16 In vitro evaluation for the concentration needed for inhibiting factor Xa by 50% 8164262
Coagulation factor X IC50 = 130.0 nM 6.89 Inhibition of human factor 10a 18164204
Coagulation factor X IC50 = 130.0 nM 6.89 Inhibition of human factor 10a 18077174
Serine protease 1 Ki = 190.0 nM 6.72 Compound was tested for inhibition activity against bovine trypsin. 10346927
Serine protease 1 Ki = 620.0 nM 6.21 Binding affinity against Trypsin 10669559
Trypsin II Ki = 620.0 nM 6.21 Binding affinity towards Trypsin. 9784099

Literature References

PubMed DOI Target Context # Activities
19128974 10.1016/j.bmc.2008.12.037 Plasma 7
8164262 10.1021/jm00034a018 Rattus norvegicus 4
19128974 10.1016/j.bmc.2008.12.037 Coagulation factor X 4
19128974 10.1016/j.bmc.2008.12.037 Unchecked 3
20503967 10.1021/jm100146h Homo sapiens 3
10669559 10.1021/jm990412m Oryctolagus cuniculus 3
17416533 10.1016/j.bmc.2007.03.066 Unchecked 2
9784099 10.1021/jm980227t Coagulation factor X 2
17416533 10.1016/j.bmc.2007.03.066 Plasma 2
18077174 10.1016/j.bmc.2007.11.073 Mus musculus 2
20503967 10.1021/jm100146h NON-PROTEIN TARGET 2
18077174 10.1016/j.bmc.2007.11.073 Plasma 2
18164204 10.1016/j.bmc.2007.12.024 Mus musculus 2
9873692 10.1016/s0960-894x(98)00574-5 Coagulation factor X 1
10669559 10.1021/jm990412m Unchecked 1
10669559 10.1021/jm990412m Prothrombin 1
10669559 10.1021/jm990412m Coagulation factor X 1
11881991 10.1021/jm010944e Prothrombin 1
11881991 10.1021/jm010944e Coagulation factor X 1
10639283 10.1021/jm990456v Coagulation factor X 1

Data from ChEMBL 36 via Core Engine