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Compound Detail

CHEMBL4100757

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COc1cc2c3c(c4ccc(OC(=O)c5cccnc5)cc4c2cc1OC)CN1CCCCC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100757
Phase Preclinical
Structure Type MOL
InChI Key XJKZGXIEGXTCMY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
5.54
ALogP
6
HBA
0
HBD
60.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N2O4
MW 468.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness 0.07

Activity Summary

IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 6.62 6.62 238.0 1
A549
CHEMBL392
 IC50 6.56 6.56 277.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 238.0 nM 6.62 Antiproliferative activity against human Bel7402 cells assessed as reduction in ... 28333459
A549 IC50 = 277.0 nM 6.56 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