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Compound Detail

CHEMBL114014

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Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@H]2C)CCN(C(=O)C1CC1)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114014
Phase Preclinical
Structure Type MOL
InChI Key JEQVYSUCZLYBRQ-LBPRGKRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.0
MW (Da)
4.50
ALogP
6
HBA
0
HBD
63.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22ClN5OS
MW 451.98
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 360.0 nM 6.44 In vitro inhibition of platelet activating factor induced platelet aggregation i... 11814792

Literature References

PubMed DOI Target Context # Activities
11814792 10.1016/s0960-894x(01)00731-4 Oryctolagus cuniculus 1
11814792 10.1016/s0960-894x(01)00731-4 Thromboxane-A synthase 1

Data from ChEMBL 36 via Core Engine