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Compound Detail

CHEMBL477051

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CCOC(=O)c1cc2c(oc1=O)-c1c(c(C(=O)OCC)n(Cc3ccc(OC)cc3)c1C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477051
Phase Preclinical
Structure Type MOL
InChI Key QLXMMYVPXKQJBV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
3.93
ALogP
8
HBA
0
HBD
97.0
PSA (Ų)
0.49
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 C26H27NO7
MW 465.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 4.87 4.87 13500.0 1
K562
CHEMBL385
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 13500.0 nM 4.87 Phototoxicity against human Jurkat cells exposed to irradiation with 3.75 J/cm'2... 19230658
K562 IC50 = 14000.0 nM 4.85 Phototoxicity against human K562 cells exposed to irradiation with 3.75 J/cm'2 U... 19230658

Literature References

PubMed DOI Target Context # Activities
19230658 10.1016/j.bmcl.2009.01.096 ADMET 3
19230658 10.1016/j.bmcl.2009.01.096 LoVo 3
19230658 10.1016/j.bmcl.2009.01.096 K562 3
19230658 10.1016/j.bmcl.2009.01.096 Jurkat 3

Data from ChEMBL 36 via Core Engine