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Compound Detail

CHEMBL158405

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C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL158405
Phase Preclinical
Structure Type MOL
InChI Key QJNHUFOFEMCMGR-KBXCAEBGSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
-0.43
ALogP
6
HBA
6
HBD
174.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N5O5S
MW 461.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.76

Activity Summary

Ki 9 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL209
 Ki 8.48 8.48 3.3 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 8.11 8.11 7.7 2
Prothrombin
CHEMBL204
 Ki 7.0 6.98 100.0 2
Plasminogen
CHEMBL1801
 Ki 6.27 6.27 540.0 2
Coagulation factor X
CHEMBL244
 Ki 5.68 5.68 2100.0 1
Tissue-type plasminogen activator
CHEMBL1873
 Ki 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease 1 Ki = 3.3 nM 8.48 In vitro inhibition of trypsin. 11844691
Urokinase-type plasminogen activator Ki = 7.7 nM 8.11 In vitro inhibition of plasminogen activator urokinase. 11844691
Urokinase-type plasminogen activator Ki = 7.7 nM 8.11 Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated... 22285569
Prothrombin Ki = 100.0 nM 7.0 Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate ... 22285569
Prothrombin Ki = 110.0 nM 6.96 In vitro inhibition of thrombin. 11844691
Plasminogen Ki = 540.0 nM 6.27 In vitro inhibition of Plasmin. 11844691
Plasminogen Ki = 540.0 nM 6.27 Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate p... 22285569
Coagulation factor X Ki = 2100.0 nM 5.68 In vitro inhibition of Coagulation factor Xa. 11844691
Tissue-type plasminogen activator Ki = 7400.0 nM 5.13 Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preinc... 22285569

Literature References

PubMed DOI Target Context # Activities
11844691 10.1016/s0960-894x(01)00815-0 Urokinase-type plasminogen activator 1
11844691 10.1016/s0960-894x(01)00815-0 Plasminogen 1
11844691 10.1016/s0960-894x(01)00815-0 Serine protease 1 1
11844691 10.1016/s0960-894x(01)00815-0 Prothrombin 1
11844691 10.1016/s0960-894x(01)00815-0 Coagulation factor X 1
22285569 10.1016/j.bmc.2011.12.040 Urokinase-type plasminogen activator 1
22285569 10.1016/j.bmc.2011.12.040 Plasminogen 1
22285569 10.1016/j.bmc.2011.12.040 Tissue-type plasminogen activator 1
22285569 10.1016/j.bmc.2011.12.040 Prothrombin 1

Data from ChEMBL 36 via Core Engine