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Compound Detail

CHEMBL552955

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Cl.O=C1CN2Cc3c(sc4c3CCCC4)N=C2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552955
Phase Preclinical
Structure Type MOL
InChI Key XXLYIUKAFIEFHW-UHFFFAOYSA-N
Parent Compound CHEMBL31429
Active Moiety CHEMBL31429
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
1.56
ALogP
4
HBA
1
HBD
44.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14ClN3OS
MW 283.78
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.23

Activity Summary

EC50 11 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 7.16 5.64 70.0 6
Unchecked
CHEMBL612545
 EC50 6.4 5.77 400.0 4
Oryctolagus cuniculus
CHEMBL374
 EC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 70.0 nM 7.16 In vitro inhibition of collagen-induced blood platelet aggregation 7265124
Unchecked EC50 = 400.0 nM 6.4 Inhibition of collagen-induced blood platelet aggregation in human 7265124
Rattus norvegicus EC50 = 500.0 nM 6.3 Inhibition of arachidonic acid-induced blood platelet aggregation in rat 7265124
Unchecked EC50 = 1200.0 nM 5.92 Inhibition of collagen-induced blood platelet aggregation in human 7265124
Rattus norvegicus EC50 = 2000.0 nM 5.7 In vitro inhibition of ADP-induced blood platelet aggregation 7265124
Unchecked EC50 = 2200.0 nM 5.66 Inhibition ofADP-induced blood platelet aggregation in human 7265124
Oryctolagus cuniculus EC50 = 3000.0 nM 5.52 Inhibition of serotonin/epinephrine-induced blood platelet aggregation in rabbit 7265124
Rattus norvegicus EC50 = 3000.0 nM 5.52 Inhibition of thrombin-induced blood platelet aggregation in rat 7265124
Unchecked EC50 = 8000.0 nM 5.1 Inhibition of ADP-induced blood platelet aggregation in human 7265124
Rattus norvegicus EC50 = 17000.0 nM 4.77 Inhibition of collagen-induced blood platelet aggregation in rat 7265124
Rattus norvegicus EC50 = 41000.0 nM 4.39 Inhibition of ADP-induced blood platelet aggregation in rat 7265124

Literature References

PubMed DOI Target Context # Activities
7265124 10.1021/jm00136a005 Rattus norvegicus 28
7265124 10.1021/jm00136a005 Unchecked 4
7265124 10.1021/jm00136a005 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine