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Compound Detail

CHEMBL368264

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CCOC(=O)/C(C)=C\c1ccc(Cc2cccnc2)n1C(C)C

Basic Information

ChEMBL ID CHEMBL368264
Phase Preclinical
Structure Type MOL
InChI Key LOOUBMPYAGDHKU-PTNGSMBKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
4.02
ALogP
4
HBA
0
HBD
44.1
PSA (Ų)
0.60
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 C19H24N2O2
MW 312.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 32000.0 nM 4.5 In vitro inhibition of ADP-induced aggregation of human platelet rich plasma in ... 2704033

Literature References

PubMed DOI Target Context # Activities
2704033 10.1021/jm00124a027 Homo sapiens 2

Data from ChEMBL 36 via Core Engine