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Compound Detail

CHEMBL513908

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CCOC(=O)c1c2c(c(C)n1Cc1ccc(OC)cc1)-c1oc(=O)c(C(=O)OC)cc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513908
Phase Preclinical
Structure Type MOL
InChI Key NIRNKIDKNNUKPK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.54
ALogP
8
HBA
0
HBD
97.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO7
MW 451.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 4.93 4.93 11800.0 1
K562
CHEMBL385
 IC50 4.9 4.9 12600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 11800.0 nM 4.93 Phototoxicity against human Jurkat cells exposed to irradiation with 3.75 J/cm'2... 19230658
K562 IC50 = 12600.0 nM 4.9 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