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Compound Detail

CHEMBL5219417

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O=c1c(=O)c2c(oc3c(=O)c4ccccc4c(=O)c32)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219417
Phase Preclinical
Structure Type MOL
InChI Key FPOCFZJOIORTJS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
2.21
ALogP
5
HBA
0
HBD
81.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H8O5
MW 328.28
Aromatic Rings 5
Heavy Atoms 25
NP-Likeness 0.48

Activity Summary

IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.8 5.8 1570.0 1
B16
CHEMBL381
 IC50 5.53 5.53 2950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1570.0 nM 5.8 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36126897
B16 IC50 = 2950.0 nM 5.53 Antiproliferative activity against mouse B16 cells assessed as inhibition of cel... 36126897

Literature References

PubMed DOI Target Context # Activities
36126897 10.1016/j.bmcl.2022.128992 HL-60 8
36126897 10.1016/j.bmcl.2022.128992 B16 1

Data from ChEMBL 36 via Core Engine