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Compound Detail

CHEMBL193565

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Cc1cc2c(n1-c1ccccc1)CCc1ccc(=O)sc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193565
Phase Preclinical
Structure Type MOL
InChI Key LADXGWDZQPMCBK-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
3.97
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NOS
MW 293.39
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.07

Activity Summary

IC50 12 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.89 5.5625 1300.0 4
Jurkat
CHEMBL397
 IC50 5.46 5.42 3500.0 2
LoVo
CHEMBL614721
 IC50 5.41 5.2475 3900.0 4
HT-1080
CHEMBL614580
 IC50 4.98 4.97 10500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1300.0 nM 5.89 Cytotoxicity against HL-60 (human fibrosarcoma) cell line at 3.2 joule/cm**2 UVA... 15837311
HL-60 IC50 = 2600.0 nM 5.58 Cytotoxicity against HL-60 (human fibrosarcoma) cell line at 2.5 joule/cm**2 UVA... 15837311
HL-60 IC50 = 2700.0 nM 5.57 Photocytotoxicity against human HL-60 cells treated 30 mins before 3.75 J/cm'2 U... 18951030
Jurkat IC50 = 3500.0 nM 5.46 Photocytotoxicity against human JURKAT cells treated 30 mins before 3.75 J/cm'2 ... 18951030
LoVo IC50 = 3900.0 nM 5.41 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 6.5 jou... 15837311
LoVo IC50 = 4200.0 nM 5.38 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 3.2 jou... 15837311
Jurkat IC50 = 4200.0 nM 5.38 Photocytotoxicity against human JURKAT cells treated 30 mins before 2.5 J/cm'2 U... 18951030
LoVo IC50 = 5100.0 nM 5.29 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 2.5 jou... 15837311
HL-60 IC50 = 6200.0 nM 5.21 Photocytotoxicity against human HL-60 cells treated 30 mins before 2.5 J/cm'2 UV... 18951030
HT-1080 IC50 = 10500.0 nM 4.98 Photocytotoxicity against human HT1080 cells treated 30 mins before 3.75 J/cm'2 ... 18951030
HT-1080 IC50 = 11000.0 nM 4.96 Photocytotoxicity against human HT1080 cells treated 30 mins before 2.5 J/cm'2 U... 18951030
LoVo IC50 = 12300.0 nM 4.91 Photocytotoxicity against human LoVo cells treated 30 mins before 3.75 J/cm'2 UV... 18951030

Literature References

PubMed DOI Target Context # Activities
15837311 10.1016/j.bmcl.2005.03.016 LoVo 3
15837311 10.1016/j.bmcl.2005.03.016 HL-60 2
18951030 10.1016/j.bmc.2008.10.002 HL-60 2
18951030 10.1016/j.bmc.2008.10.002 Jurkat 2
18951030 10.1016/j.bmc.2008.10.002 HT-1080 2
18951030 10.1016/j.bmc.2008.10.002 LoVo 2
18951030 10.1016/j.bmc.2008.10.002 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine