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Compound Detail

CHEMBL477050

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

Basic Information

ChEMBL ID CHEMBL477050
Phase Preclinical
Structure Type MOL
InChI Key RBJBAUWMYBJOIZ-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.23
ALogP
7
HBA
0
HBD
87.7
PSA (Ų)
0.52
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 C26H27NO6
MW 449.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.48

Activity Summary

IC50 6 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.03 4.95 9300.0 2
Jurkat
CHEMBL397
 IC50 4.89 4.84 12800.0 2
LoVo
CHEMBL614721
 IC50 4.82 4.82 15000.0 1
ADMET
CHEMBL612558
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 9300.0 nM 5.03 Phototoxicity against human K562 cells exposed to irradiation with 3.75 J/cm'2 U... 19230658
Jurkat IC50 = 12800.0 nM 4.89 Phototoxicity against human Jurkat cells exposed to irradiation with 3.75 J/cm'2... 19230658
K562 IC50 = 13500.0 nM 4.87 Phototoxicity against human K562 cells exposed to irradiation with 2.5 J/cm'2 UV... 19230658
LoVo IC50 = 15000.0 nM 4.82 Phototoxicity against human LoVo cells exposed to irradiation with 3.75 J/cm'2 U... 19230658
Jurkat IC50 = 16100.0 nM 4.79 Phototoxicity against human Jurkat cells exposed to irradiation with 2.5 J/cm'2 ... 19230658
ADMET IC50 = 17000.0 nM 4.77 Phototoxicity against human NCTC-2544 cells exposed to irradiation with 3.75 J/c... 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