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Compound Detail

CHEMBL434444

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O=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)C1=CC=CN(O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434444
Phase Preclinical
Structure Type MOL
InChI Key YIMFXZVXWONEAZ-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
0.20
ALogP
7
HBA
4
HBD
125.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N5O5
MW 455.52
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 18.0 nM 7.75 in vitro inhibition of human gel-filtered platelets 8917647

Literature References

PubMed DOI Target Context # Activities
8917647 10.1021/jm9604787 Homo sapiens 1

Data from ChEMBL 36 via Core Engine