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Compound Detail

CHEMBL2181062

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CCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181062
Phase Preclinical
Structure Type MOL
InChI Key XHCHLUMTIARFIU-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
4.31
ALogP
6
HBA
1
HBD
98.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O5S
MW 502.59
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.80

Activity Summary

IC50 10 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.1 6.01 800.0 2
MCF7
CHEMBL387
 IC50 5.85 5.665 1400.0 2
Jurkat
CHEMBL397
 IC50 5.72 5.63 1900.0 2
LoVo
CHEMBL614721
 IC50 5.64 5.52 2300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.6 5.5 2500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 800.0 nM 6.1 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MT... 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
MCF7 IC50 = 1400.0 nM 5.85 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MT... 21397509
Jurkat IC50 = 1900.0 nM 5.72 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by ... 21397509
LoVo IC50 = 2300.0 nM 5.64 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MT... 21397509
NON-PROTEIN TARGET IC50 = 2500.0 nM 5.6 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs ... 21397509
Jurkat IC50 = 2900.0 nM 5.54 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by M... 21397509
MCF7 IC50 = 3300.0 nM 5.48 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MTT... 21397509
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs b... 21397509
LoVo IC50 = 4000.0 nM 5.4 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MTT... 21397509

Literature References

PubMed DOI Target Context # Activities
21397509 10.1016/j.bmc.2011.02.023 Jurkat 15
21397509 10.1016/j.bmc.2011.02.023 Nucleic Acid 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 MCF7 2
21397509 10.1016/j.bmc.2011.02.023 HL-60 2

Data from ChEMBL 36 via Core Engine