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Compound Detail

CHEMBL37251

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Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37251
Phase Preclinical
Structure Type MOL
InChI Key APFKCRTWNKCURW-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.03
ALogP
6
HBA
4
HBD
156.9
PSA (Ų)
0.25
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 C24H22N6O3S
MW 474.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.71

Activity Summary

Ki 16 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 11.0 10.9057 0.0 7
Serine protease 1
CHEMBL209
 Ki 7.8 7.8 16.0 2
Trypsin
CHEMBL2095204
 Ki 7.8 7.8 16.0 2
Prothrombin
CHEMBL204
 Ki 6.52 6.52 300.0 4
Coagulation factor IX
CHEMBL2016
 Ki 5.72 5.72 1900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.17 mL.min-1.kg-1 Canis lupus familiaris
CL 11.17 mL.min-1.kg-1 Canis lupus familiaris
Cmax 2900.0 nM Canis lupus familiaris
F 4.0 % Canis lupus familiaris
F 4.0 % Canis lupus familiaris
F 4.4 % Eutheria
F 4.0 % Canis lupus familiaris
T1/2 0.82 hr Canis lupus familiaris
T1/2 1.3 hr Canis lupus familiaris
T1/2 0.82 hr Canis lupus familiaris
T1/2 0.82 hr Canis lupus familiaris
T1/2 0.82 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.01 nM 11.0 Binding affinity towards human factor Xa 15454208
Coagulation factor X Ki = 0.013 nM 10.89 Inhibitory activity against Coagulation factor Xa (serine protease) was determin... 12031331
Coagulation factor X Ki = 0.013 nM 10.89 Inhibitory activity against Coagulation factor X (FXa) 14521405
Coagulation factor X Ki = 0.013 nM 10.89 Tested for binding affinity against human Coagulation factor Xa (trypsin-like se... 12039583
Coagulation factor X Ki = 0.013 nM 10.89 Tested in vitro for inhibition of human Coagulation factor X 14640539
Coagulation factor X Ki = 0.013 nM 10.89 Inhibition of factor 10a 20503967
Coagulation factor X Ki = 0.013 nM 10.89 Inhibition of human factor 10a using S-2765 as substrate after 30 mins by spectr... 29407959
Trypsin Ki = 16.0 nM 7.8 Inhibition of Trypsin 14521405
Serine protease 1 Ki = 16.0 nM 7.8 Tested for the binding affinity against trypsin 12039583
Serine protease 1 Ki = 16.0 nM 7.8 Tested in vitro for inhibition of human trypsin 14640539
Trypsin Ki = 16.0 nM 7.8 Inhibition of human trypsin using S-2222 as substrate after 30 mins by spectroph... 29407959
Prothrombin Ki = 300.0 nM 6.52 Inhibitory activity against Thrombin 14521405
Prothrombin Ki = 300.0 nM 6.52 Tested for the binding affinity against thrombin 12039583
Prothrombin Ki = 300.0 nM 6.52 In vitro for inhibition of human thrombin 14640539
Prothrombin Ki = 300.0 nM 6.52 Inhibition of human thrombin using S-2366 as substrate after 30 mins by spectrop... 29407959
Coagulation factor IX Ki = 1900.0 nM 5.72 Binding affinity towards human factor IXa 15454208

Literature References

PubMed DOI Target Context # Activities
14640539 10.1021/jm030212h Canis familiaris 5
14521405 10.1021/jm020578e Canis familiaris 4
12039583 10.1016/s0960-894x(02)00239-1 Canis familiaris 2
20503967 10.1021/jm100146h Canis familiaris 2
14521405 10.1021/jm020578e No relevant target 2
14640539 10.1021/jm030212h Prothrombin 1
29407959 10.1016/j.ejmech.2018.01.067 ADMET 1
15454208 10.1016/j.bmcl.2004.08.034 Coagulation factor X 1
15454208 10.1016/j.bmcl.2004.08.034 Coagulation factor IX 1
14640539 10.1021/jm030212h ADMET 1
14521405 10.1021/jm020578e Coagulation factor X 1
14640539 10.1021/jm030212h NON-PROTEIN TARGET 1
14640539 10.1021/jm030212h Serine protease 1 1
14521405 10.1021/jm020578e Trypsin 1
14640539 10.1021/jm030212h Coagulation factor X 1
12031331 10.1016/s0960-894x(02)00199-3 Coagulation factor X 1
12039583 10.1016/s0960-894x(02)00239-1 Coagulation factor X 1
12039583 10.1016/s0960-894x(02)00239-1 Serine protease 1 1
12039583 10.1016/s0960-894x(02)00239-1 Prothrombin 1
14521405 10.1021/jm020578e ADMET 1

Data from ChEMBL 36 via Core Engine