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Compound Detail

CHEMBL55035

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N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55035
Phase Preclinical
Structure Type MOL
InChI Key BGRKMKHJBDYTGS-AXPXABNXSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
3.86
ALogP
3
HBA
4
HBD
116.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O
MW 372.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.09

Activity Summary

Ki 14 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.18 8.965 0.7 6
Serine protease 1
CHEMBL3769
 Ki 7.52 7.49 30.0 4
Prothrombin
CHEMBL204
 Ki 6.37 6.3025 430.0 4

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 In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme sys... 10639283
Coagulation factor X Ki = 0.66 nM 9.18 Compound was tested for inhibitory activity against human Coagulation factor X 9873520
Coagulation factor X Ki = 0.66 nM 9.18 Inhibitory potency was measured against human coagulation factor X 9733480
Coagulation factor X Ki = 0.66 nM 9.18 Compound (isomer) was tested in the absence of light for inhibitory activity aga... 9733479
Coagulation factor X Ki = 0.66 nM 9.18 Inhibitory activity against human Coagulation factor X 10853668
Coagulation factor X Ki = 13.0 nM 7.89 Binding affinity was evaluated against Coagulation factor X 9873451
Serine protease 1 Ki = 30.0 nM 7.52 Compound was tested for inhibitory activity against bovine trypsin 9873520
Serine protease 1 Ki = 33.0 nM 7.48 In vitro inhibition of bovine trypsin(Trp). 10639283
Serine protease 1 Ki = 33.0 nM 7.48 Inhibitory potency was measured against bovine trypsin. 9733480
Serine protease 1 Ki = 33.0 nM 7.48 Compound (isomer) was tested in the absence of light for inhibitory activity aga... 9733479
Prothrombin Ki = 430.0 nM 6.37 Compound was tested for inhibitory activity against human thrombin 9873520
Prothrombin Ki = 530.0 nM 6.28 In vitro inhibition of human thrombin(FIIa). 10639283
Prothrombin Ki = 530.0 nM 6.28 Inhibitory potency was measured against human thrombin 9733480
Prothrombin Ki = 530.0 nM 6.28 Compound (isomer) was tested in the absence of light for inhibitory activity aga... 9733479

Literature References

PubMed DOI Target Context # Activities
10639283 10.1021/jm990456v Coagulation factor X 1
10639283 10.1021/jm990456v Prothrombin 1
10639283 10.1021/jm990456v Serine protease 1 1
9873520 10.1016/s0960-894x(98)00386-2 Coagulation factor X 1
9873520 10.1016/s0960-894x(98)00386-2 Prothrombin 1
9873520 10.1016/s0960-894x(98)00386-2 Serine protease 1 1
9733480 10.1021/jm980280h Coagulation factor X 1
9733480 10.1021/jm980280h Prothrombin 1
9733480 10.1021/jm980280h Serine protease 1 1
9733479 10.1021/jm980281+ Coagulation factor X 1
9733479 10.1021/jm980281+ Prothrombin 1
9733479 10.1021/jm980281+ Serine protease 1 1
10853668 10.1016/s0960-894x(00)00138-4 Coagulation factor X 1
9873451 10.1016/s0960-894x(98)00333-3 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine