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Compound Detail

CHEMBL513907

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

Basic Information

ChEMBL ID CHEMBL513907
Phase Preclinical
Structure Type MOL
InChI Key UUCGYZHEHXZSJQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
3.84
ALogP
7
HBA
0
HBD
87.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO6
MW 435.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.48

Activity Summary

IC50 2 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.78 4.78 16600.0 1
Jurkat
CHEMBL397
 IC50 4.75 4.75 17800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 16600.0 nM 4.78 Phototoxicity against human K562 cells exposed to irradiation with 3.75 J/cm'2 U... 19230658
Jurkat IC50 = 17800.0 nM 4.75 Phototoxicity against human Jurkat cells exposed to irradiation with 3.75 J/cm'2... 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