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Compound Detail

CHEMBL97597

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CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97597
Phase Preclinical
Structure Type MOL
InChI Key NXVHWZWNOYBQDB-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
3.27
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.36
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 C26H30N4O3S
MW 478.62
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.05

Activity Summary

Ki 9 meas. best 8.21
IC50 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.21 8.21 6.2 1
Prothrombin
CHEMBL4471
 Ki 8.21 8.21 6.2 2
Serine protease 1
CHEMBL3769
 Ki 6.85 6.85 140.0 1
Trypsin II
CHEMBL4472
 Ki 6.85 6.85 140.0 1
Prothrombin
CHEMBL204
 IC50 6.19 6.19 640.0 1
Serine protease 1
CHEMBL209
 IC50 5.72 5.72 1900.0 1
Plasminogen
CHEMBL1801
 Ki 5.28 5.28 5200.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 4.51 4.51 31000.0 1
Coagulation factor X
CHEMBL3656
 Ki 4.39 4.39 41000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 6.2 nM 8.21 The compound was evaluated in vitro for the thrombin inhibition. 10522702
Prothrombin Ki = 6.2 nM 8.21 Inhibitory activity against thrombin 9301673
Prothrombin Ki = 6.2 nM 8.21 Inhibitory activity against bovine thrombin expressed as dissociation constant 9876114
Trypsin II Ki = 140.0 nM 6.85 Inhibitory activity against trypsin 9301673
Serine protease 1 Ki = 140.0 nM 6.85 Inhibitory activity against bovine trypsin expressed as dissociation constant 9876114
Prothrombin IC50 = 640.0 nM 6.19 In vitro thrombin inhibition 10522702
Serine protease 1 IC50 = 1900.0 nM 5.72 In vitro trypsin inhibition 10522702
Plasminogen Ki = 5200.0 nM 5.28 Inhibitory activity against plasmin 9301673
Urokinase-type plasminogen activator Ki = 31000.0 nM 4.51 Inhibitory activity against human urokinase plasminogen activator expressed as d... 9876114
Coagulation factor X Ki = 41000.0 nM 4.39 Inhibitory activity against coagulation factor X. 9301673
Coagulation factor X Ki = 41000.0 nM 4.39 Inhibitory activity against bovine coagulation factor X expressed as dissociatio... 9876114

Literature References

PubMed DOI Target Context # Activities
10522702 10.1016/s0960-894x(99)00483-7 Prothrombin 2
10522702 10.1016/s0960-894x(99)00483-7 Serine protease 1 1
10522702 10.1016/s0960-894x(99)00483-7 Caco-2 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