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Compound Detail

CHEMBL319868

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N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319868
Phase Preclinical
Structure Type MOL
InChI Key ZVDMTWWOKZXJOE-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
1.45
ALogP
5
HBA
4
HBD
128.4
PSA (Ų)
0.31
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 C24H27N5O3S
MW 465.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.02

Activity Summary

Ki 11 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL3769
 Ki 6.66 6.66 220.0 1
Trypsin II
CHEMBL4472
 Ki 6.66 6.66 220.0 2
Prothrombin
CHEMBL4471
 Ki 6.3 6.3 500.0 2
Plasminogen
CHEMBL1801
 Ki 4.99 4.99 10200.0 2
Coagulation factor X
CHEMBL3656
 Ki 4.68 4.68 21000.0 2
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 4.32 4.32 48000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypsin II Ki = 220.0 nM 6.66 Tested for inhibition of trypsin 10560742
Trypsin II Ki = 220.0 nM 6.66 Inhibitory activity against trypsin 9301673
Serine protease 1 Ki = 220.0 nM 6.66 Inhibitory activity against bovine trypsin expressed as dissociation constant 9876114
Prothrombin Ki = 500.0 nM 6.3 Inhibitory activity against thrombin 9301673
Prothrombin Ki = 500.0 nM 6.3 Inhibitory activity against bovine thrombin expressed as dissociation constant 9876114
Plasminogen Ki = 10200.0 nM 4.99 Tested for inhibition of plasmin 10560742
Plasminogen Ki = 10200.0 nM 4.99 Inhibitory activity against plasmin 9301673
Coagulation factor X Ki = 21000.0 nM 4.68 Inhibitory activity against coagulation factor X. 9301673
Coagulation factor X Ki = 21000.0 nM 4.68 Inhibitory activity against bovine coagulation factor X expressed as dissociatio... 9876114
Urokinase-type plasminogen activator Ki = 48000.0 nM 4.32 Tested for inhibition of plasminogen activator urokinase (microPa) 10560742
Urokinase-type plasminogen activator Ki = 48000.0 nM 4.32 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