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Compound Detail

CHEMBL196028

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Cc1cc2c3sc(=O)ccc3ccc2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196028
Phase Preclinical
Structure Type MOL
InChI Key LCEIAFMDZYSWDE-UHFFFAOYSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
3.06
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11NOS
MW 229.30
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -0.74

Activity Summary

IC50 15 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 7.16 6.272 70.0 5
Jurkat
CHEMBL397
 IC50 6.7 6.5 200.0 2
HL-60
CHEMBL383
 IC50 6.52 6.37 300.0 4
HT-1080
CHEMBL614580
 IC50 6.22 6.135 600.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.8 5.74 1600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 70.0 nM 7.16 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 6.5 jou... 15837311
Jurkat IC50 = 200.0 nM 6.7 Photocytotoxicity against human JURKAT cells treated 30 mins before 3.75 J/cm'2 ... 18951030
HL-60 IC50 = 300.0 nM 6.52 Cytotoxicity against HL-60 (human fibrosarcoma) cell line at 3.2 joule/cm**2 UVA... 15837311
HL-60 IC50 = 300.0 nM 6.52 Photocytotoxicity against human HL-60 cells treated 30 mins before 3.75 J/cm'2 U... 18951030
Jurkat IC50 = 500.0 nM 6.3 Photocytotoxicity against human JURKAT cells treated 30 mins before 2.5 J/cm'2 U... 18951030
HL-60 IC50 = 600.0 nM 6.22 Cytotoxicity against HL-60 (human fibrosarcoma) cell line at 2.5 joule/cm**2 UVA... 15837311
HL-60 IC50 = 600.0 nM 6.22 Photocytotoxicity against human HL-60 cells treated 30 mins before 2.5 J/cm'2 UV... 18951030
HT-1080 IC50 = 600.0 nM 6.22 Photocytotoxicity against human HT1080 cells treated 30 mins before 3.75 J/cm'2 ... 18951030
LoVo IC50 = 800.0 nM 6.1 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 3.2 jou... 15837311
LoVo IC50 = 800.0 nM 6.1 Photocytotoxicity against human LoVo cells treated 30 mins before 3.75 J/cm'2 UV... 18951030
HT-1080 IC50 = 900.0 nM 6.05 Photocytotoxicity against human HT1080 cells treated 30 mins before 2.5 J/cm'2 U... 18951030
LoVo IC50 = 1000.0 nM 6.0 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 2.5 jou... 15837311
LoVo IC50 = 1000.0 nM 6.0 Photocytotoxicity against human LoVo cells treated 30 mins before 2.5 J/cm'2 UVA... 18951030
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Photocytotoxicity against human NCTC 2544 cells treated 30 mins before 3.75 J/cm... 18951030
NON-PROTEIN TARGET IC50 = 2100.0 nM 5.68 Photocytotoxicity against human NCTC 2544 cells treated 30 mins before 2.5 J/cm'... 18951030

Literature References

PubMed DOI Target Context # Activities
18951030 10.1016/j.bmc.2008.10.002 Jurkat 13
18951030 10.1016/j.bmc.2008.10.002 Unchecked 7
18951030 10.1016/j.bmc.2008.10.002 LoVo 6
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 HT-1080 2
18951030 10.1016/j.bmc.2008.10.002 NON-PROTEIN TARGET 2
18951030 10.1016/j.bmc.2008.10.002 Nucleic Acid 2
18951030 10.1016/j.bmc.2008.10.002 Albumin 1
18951030 10.1016/j.bmc.2008.10.002 Ribonuclease pancreatic 1

Data from ChEMBL 36 via Core Engine