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Compound Detail

CHEMBL4099812

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

Basic Information

ChEMBL ID CHEMBL4099812
Phase Preclinical
Structure Type MOL
InChI Key QQVQWZFYCBFODR-AWEZNQCLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
4.63
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO3
MW 363.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.72

Activity Summary

IC50 2 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.74 6.74 181.9 1
Bel-7402
CHEMBL614279
 IC50 6.5 6.5 320.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 181.9 nM 6.74 Antiproliferative activity against human A549 cells assessed as reduction in via... 28333459
Bel-7402 IC50 = 320.1 nM 6.5 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