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Compound Detail

CHEMBL11157

L-374087
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Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11157
Name L-374087
Phase Preclinical
Structure Type MOL
InChI Key IAUCJCVFWZNVBL-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
29
PK Parameters
20
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
1.70
ALogP
7
HBA
3
HBD
136.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O4S
MW 455.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.63

Activity Summary

Ki 13 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 9.3 9.2814 0.5 7
Serine protease 1
CHEMBL209
 Ki 5.5 5.5 3200.0 4
Trypsin
CHEMBL2095204
 Ki 5.5 5.5 3200.0 1
Unchecked
CHEMBL612545
 Ki 5.5 5.5 3200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2013.49 ng.hr.mL-1 -
AUC 2013.49 ng.hr.mL-1 Canis lupus familiaris
AUC 2666.67 ng.hr.mL-1 Canis lupus familiaris
AUC 2666.67 ng.hr.mL-1 Canis lupus familiaris
AUC 8564.15 ng.hr.mL-1 Canis lupus familiaris
AUC 4518.96 ng.hr.mL-1 Canis lupus familiaris
AUC 8564.15 ng.hr.mL-1 Canis lupus familiaris
AUC 2013.49 ng.hr.mL-1 Canis lupus familiaris
Cmax 990.0 nM Canis lupus familiaris
Cmax 990.0 nM Canis lupus familiaris
Cmax 1734.21 nM Canis lupus familiaris
Cmax 1734.21 nM Canis lupus familiaris
Cmax 5310.0 nM Canis lupus familiaris
Cmax 5310.0 nM Canis lupus familiaris
Cmax 2000.0 nM Canis lupus familiaris
Cmax 1000.0 nM Canis lupus familiaris
Cmax 990.0 nM Canis lupus familiaris
T1/2 2.567 hr Canis lupus familiaris
T1/2 154.0 hr Canis lupus familiaris
T1/2 1.783 hr Canis lupus familiaris
T1/2 1.783 hr Canis lupus familiaris
T1/2 151.0 hr Canis lupus familiaris
T1/2 2.5 hr Canis lupus familiaris
T1/2 3.8 hr Canis lupus familiaris
T1/2 2.5 hr Canis lupus familiaris
T1/2 2.567 hr Canis lupus familiaris
Tmax 1.25 hr Canis lupus familiaris
Tmax 1.25 hr Canis lupus familiaris
Tmax 1.25 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.5 nM 9.3 Inhibitory activity against thrombin (IIa) was determined 9804686
Prothrombin Ki = 0.5 nM 9.3 Binding affinity towards thrombin was evaluated 9871547
Prothrombin Ki = 0.5 nM 9.3 Compound was evaluated to inhibit the thrombin enzyme 9873422
Prothrombin Ki = 0.5 nM 9.3 Inhibitory constant evaluated against thrombin (Factor IIa) 14505652
Prothrombin Ki = 0.5 nM 9.3 Inhibition of thrombin 18291642
Prothrombin Ki = 0.5 nM 9.3 Inhibition of human thrombin assessed as release of p-nitroanilide from chromoge... 29407959
Prothrombin Ki = 0.68 nM 9.17 In vitro inhibitory constant against human thrombin (FIIa). 11934589
Serine protease 1 Ki = 3200.0 nM 5.5 Inhibitory activity against trypsin was determined 9804686
Serine protease 1 Ki = 3200.0 nM 5.5 Binding affinity towards trypsin was evaluated 9871547
Serine protease 1 Ki = 3200.0 nM 5.5 Compound was evaluated to inhibit the trypsin enzyme 9873422
Serine protease 1 Ki = 3200.0 nM 5.5 Inhibitory constant evaluated against trypsin 14505652
Unchecked Ki = 3200.0 nM 5.5 Inhibition of trypsin 18291642
Trypsin Ki = 3200.0 nM 5.5 Inhibition of human trypsin assessed as release of p-nitroanilide from chromogen... 29407959

Literature References

PubMed DOI Target Context # Activities
18291642 10.1016/j.bmcl.2008.01.098 Canis familiaris 7
9873422 10.1016/s0960-894x(98)00297-2 Canis familiaris 6
10843219 10.1016/s0960-894x(00)00170-0 Canis familiaris 4
29407959 10.1016/j.ejmech.2018.01.067 Canis familiaris 4
9873422 10.1016/s0960-894x(98)00297-2 Rattus norvegicus 4
9871547 10.1016/s0960-894x(98)00117-6 Rattus norvegicus 4
9804686 10.1021/jm980368v ADMET 3
9804686 10.1021/jm980368v Canis familiaris 3
11934589 10.1016/s0960-894x(02)00129-4 Canis familiaris 3
12270176 10.1016/s0960-894x(02)00585-1 Canis familiaris 3
9804686 10.1021/jm980368v Rattus norvegicus 2
9804686 10.1021/jm980368v NON-PROTEIN TARGET 2
9873422 10.1016/s0960-894x(98)00297-2 ADMET 2
14505652 10.1016/s0960-894x(03)00732-7 Serine protease 1 2
18291642 10.1016/j.bmcl.2008.01.098 Unchecked 2
29407959 10.1016/j.ejmech.2018.01.067 Prothrombin 1
9873422 10.1016/s0960-894x(98)00297-2 Prothrombin 1
9871547 10.1016/s0960-894x(98)00117-6 Serine protease 1 1
9871547 10.1016/s0960-894x(98)00117-6 Prothrombin 1
11934589 10.1016/s0960-894x(02)00129-4 Serine protease 1 1

Data from ChEMBL 36 via Core Engine