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Compound Detail

CHEMBL4087766

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COc1cc2c3c(c4ccc(OCC#N)cc4c2cc1OC)CN1CCCC[C@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087766
Phase Preclinical
Structure Type MOL
InChI Key JQYJTJLAXYZFHR-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.82
ALogP
5
HBA
0
HBD
54.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N2O3
MW 402.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.05

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.89 7.89 12.9 1
Bel-7402
CHEMBL614279
 IC50 7.59 7.59 25.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 12.9 nM 7.89 Antiproliferative activity against human A549 cells assessed as reduction in via... 28333459
Bel-7402 IC50 = 25.8 nM 7.59 Antiproliferative activity against human Bel7402 cells assessed as reduction in ... 28333459

Literature References

PubMed DOI Target Context # Activities
28333459 10.1021/acs.jmedchem.6b01502 A549 1
28333459 10.1021/acs.jmedchem.6b01502 Bel-7402 1

Data from ChEMBL 36 via Core Engine