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Compound Detail

CHEMBL515473

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

Basic Information

ChEMBL ID CHEMBL515473
Phase Preclinical
Structure Type MOL
InChI Key WMJUNZNJQIYCTM-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.41
ALogP
7
HBA
0
HBD
87.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO6
MW 359.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.20

Activity Summary

IC50 5 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 4.96 4.96 11100.0 1
K562
CHEMBL385
 IC50 4.88 4.87 13100.0 2
Jurkat
CHEMBL397
 IC50 4.82 4.815 15200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 11100.0 nM 4.96 Phototoxicity against human LoVo cells exposed to irradiation with 3.75 J/cm'2 U... 19230658
K562 IC50 = 13100.0 nM 4.88 Phototoxicity against human K562 cells exposed to irradiation with 3.75 J/cm'2 U... 19230658
K562 IC50 = 13900.0 nM 4.86 Phototoxicity against human K562 cells exposed to irradiation with 2.5 J/cm'2 UV... 19230658
Jurkat IC50 = 15200.0 nM 4.82 Phototoxicity against human Jurkat cells exposed to irradiation with 3.75 J/cm'2... 19230658
Jurkat IC50 = 15400.0 nM 4.81 Phototoxicity against human Jurkat cells exposed to irradiation with 2.5 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