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Compound Detail

CHEMBL66153

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O=C1CN2Cc3cc(-n4ccnc4)ccc3N=C2N1

Basic Information

ChEMBL ID CHEMBL66153
Phase Preclinical
Structure Type MOL
InChI Key LOEONLVPVKZMHH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
0.81
ALogP
5
HBA
1
HBD
62.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11N5O
MW 253.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.49

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 3
CHEMBL2094125
IC50 6.22 6.22 600.0 1
Homo sapiens
CHEMBL372
IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 3 IC50 = 600.0 nM 6.22 Inhibition of platelet cAMP phosphodiesterase 2846839
Homo sapiens IC50 = 6000.0 nM 5.22 Inhibition of ADP induced platelet aggregation 2846839

Literature References

PubMed DOI Target Context # Activities
2846839 10.1021/jm00119a014 Canis familiaris 4
2846839 10.1021/jm00119a014 Phosphodiesterase 3 1
2846839 10.1021/jm00119a014 Homo sapiens 1

Data from ChEMBL 36 via Core Engine