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Compound Detail

CHEMBL104241

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N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104241
Phase Preclinical
Structure Type MOL
InChI Key AVOGZFCXVGYVQZ-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.03
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.37
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 C25H28N4O3S
MW 464.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.04

Activity Summary

Ki 11 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL4471
 Ki 7.19 7.19 65.0 2
Serine protease 1
CHEMBL3769
 Ki 6.48 6.48 330.0 1
Trypsin II
CHEMBL4472
 Ki 6.48 6.48 330.0 2
Plasminogen
CHEMBL1801
 Ki 5.16 5.16 7000.0 2
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 4.42 4.42 38000.0 2
Coagulation factor X
CHEMBL3656
 Ki 4.42 4.42 38000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 65.0 nM 7.19 Inhibitory activity against thrombin 9301673
Prothrombin Ki = 65.0 nM 7.19 Inhibitory activity against bovine thrombin expressed as dissociation constant 9876114
Trypsin II Ki = 330.0 nM 6.48 Tested for inhibition of trypsin 10560742
Trypsin II Ki = 330.0 nM 6.48 Inhibitory activity against trypsin 9301673
Serine protease 1 Ki = 330.0 nM 6.48 Inhibitory activity against bovine trypsin expressed as dissociation constant 9876114
Plasminogen Ki = 7000.0 nM 5.16 Tested for inhibition of plasmin 10560742
Plasminogen Ki = 7000.0 nM 5.16 Inhibitory activity against plasmin 9301673
Urokinase-type plasminogen activator Ki = 38000.0 nM 4.42 Tested for inhibition of plasminogen activator urokinase (microPa) 10560742
Coagulation factor X Ki = 38000.0 nM 4.42 Inhibitory activity against coagulation factor X. 9301673
Coagulation factor X Ki = 38000.0 nM 4.42 Inhibitory activity against bovine coagulation factor X expressed as dissociatio... 9876114
Urokinase-type plasminogen activator Ki = 38000.0 nM 4.42 Inhibitory activity against human urokinase plasminogen activator expressed as d... 9876114

Literature References

PubMed DOI Target Context # Activities
10560742 10.1016/s0960-894x(99)00541-7 Urokinase-type plasminogen activator 1
10560742 10.1016/s0960-894x(99)00541-7 Plasminogen 1
10560742 10.1016/s0960-894x(99)00541-7 Trypsin II 1
9301673 10.1021/jm960668h Prothrombin 1
9301673 10.1021/jm960668h Coagulation factor X 1
9301673 10.1021/jm960668h Plasminogen 1
9301673 10.1021/jm960668h Trypsin II 1
9876114 10.1021/jm981068g Serine protease 1 1
9876114 10.1021/jm981068g Coagulation factor X 1
9876114 10.1021/jm981068g Prothrombin 1
9876114 10.1021/jm981068g Urokinase-type plasminogen activator 1

Data from ChEMBL 36 via Core Engine