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Compound Detail

CHEMBL3660189

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COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3660189
Phase Preclinical
Structure Type MOL
InChI Key BJSIWIFJSRFHPS-AJQTZOPKSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

711.9
MW (Da)
2.99
ALogP
8
HBA
6
HBD
195.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H53N7O6S
MW 711.93
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness -0.58

Activity Summary

Ki 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasminogen
CHEMBL1801
 Ki 9.0 9.0 1.0 1
Plasma kallikrein
CHEMBL2000
 Ki 8.82 8.82 1.5 1
Unchecked
CHEMBL612545
 Ki 8.82 8.82 1.5 1
Coagulation factor X
CHEMBL244
 Ki 6.4 6.4 400.0 1
Coagulation factor XII
CHEMBL2821
 Ki 6.4 6.4 400.0 1
Coagulation factor XI
CHEMBL2820
 Ki 6.22 6.22 600.0 1
Vitamin K-dependent protein C
CHEMBL4444
 Ki 6.1 6.1 800.0 1
Transcription initiation factor IIA subunit 1
CHEMBL4832
 Ki 5.44 5.44 3600.0 1
Complement C1s subcomponent
CHEMBL3913
 Ki 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasminogen Ki = 1.0 nM 9.0 Inhibition Assay: The inhibitory effect for the individual enzymes was determine... -
Plasma kallikrein Ki = 1.5 nM 8.82 Inhibition Assay: The inhibitory effect for the individual enzymes was determine... -
Unchecked Ki = 1.5 nM 8.82 Inhibition Assay: The inhibitory effect for the individual enzymes was determine... -
Coagulation factor X Ki = 400.0 nM 6.4 Inhibition Assay: Inhibition of human FXa was determined by the method described... -
Coagulation factor XII Ki = 400.0 nM 6.4 Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method d... -
Coagulation factor XI Ki = 600.0 nM 6.22 Inhibition Assay: Inhibition of human FXIa was determined by the method describe... -
Vitamin K-dependent protein C Ki = 800.0 nM 6.1 Inhibition Assay: Inhibition of human aPC was determined by the method described... -
Transcription initiation factor IIA subunit 1 Ki = 3600.0 nM 5.44 Inhibition Assay: Inhibition of human FIIa was determined by the method describe... -
Complement C1s subcomponent Ki = 6500.0 nM 5.19 Inhibition Assay: Inhibition of human C1s was determined by the method described... -

Data from ChEMBL 36 via Core Engine