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Compound Detail

CHEMBL2181072

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CCOC(=O)c1c2c(c(C)n1C)-c1c(cc(S(=O)(=O)c3ccccc3)c(=O)n1C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181072
Phase Preclinical
Structure Type MOL
InChI Key HNEHLUMDRCATBN-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.81
ALogP
7
HBA
0
HBD
87.4
PSA (Ų)
0.58
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 C23H24N2O5S
MW 440.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.72

Activity Summary

IC50 10 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 6.4 6.28 400.0 2
Jurkat
CHEMBL397
 IC50 6.1 6.01 800.0 2
HL-60
CHEMBL383
 IC50 6.05 5.985 900.0 2
MCF7
CHEMBL387
 IC50 5.89 5.83 1300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.89 5.755 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 400.0 nM 6.4 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MT... 21397509
LoVo IC50 = 700.0 nM 6.16 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MTT... 21397509
Jurkat IC50 = 800.0 nM 6.1 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by ... 21397509
HL-60 IC50 = 900.0 nM 6.05 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MT... 21397509
Jurkat IC50 = 1200.0 nM 5.92 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by M... 21397509
HL-60 IC50 = 1200.0 nM 5.92 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MTT... 21397509
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs ... 21397509
MCF7 IC50 = 1300.0 nM 5.89 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MT... 21397509
MCF7 IC50 = 1700.0 nM 5.77 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MTT... 21397509
NON-PROTEIN TARGET IC50 = 2400.0 nM 5.62 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs b... 21397509

Literature References

PubMed DOI Target Context # Activities
21397509 10.1016/j.bmc.2011.02.023 Jurkat 23
21397509 10.1016/j.bmc.2011.02.023 Nucleic Acid 10
21397509 10.1016/j.bmc.2011.02.023 MCF7 8
21397509 10.1016/j.bmc.2011.02.023 ADMET 4
21397509 10.1016/j.bmc.2011.02.023 NON-PROTEIN TARGET 2
21397509 10.1016/j.bmc.2011.02.023 LoVo 2
21397509 10.1016/j.bmc.2011.02.023 HL-60 2
21397509 10.1016/j.bmc.2011.02.023 No relevant target 1

Data from ChEMBL 36 via Core Engine