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Compound Detail

CHEMBL197313

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Cc1cc2c(n1Cc1ccccc1)CCc1ccc(=O)sc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197313
Phase Preclinical
Structure Type MOL
InChI Key TZIVATXVYAPPCI-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
4.03
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NOS
MW 307.42
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.93

Activity Summary

IC50 11 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 5.75 5.3433 1800.0 3
Jurkat
CHEMBL397
 IC50 5.66 5.53 2200.0 2
HL-60
CHEMBL383
 IC50 5.57 5.465 2700.0 4
HT-1080
CHEMBL614580
 IC50 5.01 4.98 9800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 1800.0 nM 5.75 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 6.5 jou... 15837311
Jurkat IC50 = 2200.0 nM 5.66 Photocytotoxicity against human JURKAT cells treated 30 mins before 3.75 J/cm'2 ... 18951030
HL-60 IC50 = 2700.0 nM 5.57 Cytotoxicity against HL-60 (human fibrosarcoma) cell line at 3.2 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
HL-60 IC50 = 4000.0 nM 5.4 Photocytotoxicity against human HL-60 cells treated 30 mins before 2.5 J/cm'2 UV... 18951030
Jurkat IC50 = 4000.0 nM 5.4 Photocytotoxicity against human JURKAT cells treated 30 mins before 2.5 J/cm'2 U... 18951030
HL-60 IC50 = 4800.0 nM 5.32 Cytotoxicity against HL-60 (human fibrosarcoma) cell line at 2.5 joule/cm**2 UVA... 15837311
LoVo IC50 = 7200.0 nM 5.14 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 3.2 jou... 15837311
LoVo IC50 = 7200.0 nM 5.14 Photocytotoxicity against human LoVo cells treated 30 mins before 3.75 J/cm'2 UV... 18951030
HT-1080 IC50 = 9800.0 nM 5.01 Photocytotoxicity against human HT1080 cells treated 30 mins before 3.75 J/cm'2 ... 18951030
HT-1080 IC50 = 11200.0 nM 4.95 Photocytotoxicity against human HT1080 cells treated 30 mins before 2.5 J/cm'2 U... 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