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Compound Detail

CHEMBL4081801

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COc1cc2c3c(c4ccc(OCCOC(=O)[C@H](C)N)cc4c2cc1OC)CN1CCCCC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081801
Phase Preclinical
Structure Type MOL
InChI Key VNAGIBWSPLOYIR-ZENAZSQFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.19
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.31
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 C28H34N2O5
MW 478.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.10

Activity Summary

IC50 2 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 7.33 7.33 47.0 1
A549
CHEMBL392
 IC50 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 47.0 nM 7.33 Antiproliferative activity against human Bel7402 cells assessed as reduction in ... 28333459
A549 IC50 = 49.0 nM 7.31 Antiproliferative activity against human A549 cells assessed as reduction in via... 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