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Compound Detail

CHEMBL2336444

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CCN(CC)CCn1c2ccccc2n2c(=O)cc(N3CCNCC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2336444
Phase Preclinical
Structure Type MOL
InChI Key SURDLMABENUMIY-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
1.40
ALogP
7
HBA
1
HBD
57.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N6O
MW 368.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.65

Activity Summary

IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.89 4.86 13000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 13000.0 nM 4.89 Antiplatelet activity against collagen A23187-induced platelet aggregation in hu... 23425969
NON-PROTEIN TARGET IC50 = 13000.0 nM 4.89 Antiplatelet activity against collagen collagen-induced platelet aggregation in ... 23425969
NON-PROTEIN TARGET IC50 = 16000.0 nM 4.8 Antiplatelet activity against collagen ADP-induced platelet aggregation in human... 23425969

Literature References

PubMed DOI Target Context # Activities
23425969 10.1016/j.ejmech.2013.01.026 NON-PROTEIN TARGET 3

Data from ChEMBL 36 via Core Engine