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Compound Detail

CHEMBL343235

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O=C(O)C[C@@H](CCc1ccccc1)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343235
Phase Preclinical
Structure Type MOL
InChI Key WHUNIXFVNYPJFU-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
1.69
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N4O4
MW 464.57
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 7.8 7.8 16.0 1

Pharmacokinetic Data

Parameter Value Units Species
Tmax 0.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 16.0 nM 7.8 in vitro inhibition of human gel-filtered platelets 8917647

Literature References

PubMed DOI Target Context # Activities
8917647 10.1021/jm9604787 Canis familiaris 2
8917647 10.1021/jm9604787 Homo sapiens 1

Data from ChEMBL 36 via Core Engine