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Compound Detail

CHEMBL3578021

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Oc1cc(O)c2c(=S)cc(-c3ccccc3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3578021
Phase Preclinical
Structure Type MOL
InChI Key UKDLZIDPRIDTDP-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
4.24
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.65
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 C15H10O3S
MW 270.31
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.67

Activity Summary

IC50 11 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 4.44 4.44 36480.0 1
2008
CHEMBL612818
 IC50 4.39 4.39 41120.0 1
HCT-15
CHEMBL612263
 IC50 4.25 4.25 56590.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.23 4.1867 58540.0 3
A-431
CHEMBL614069
 IC50 4.18 4.095 66310.0 2
HEK293
CHEMBL614818
 IC50 4.17 4.17 68270.0 1
MCF7
CHEMBL387
 IC50 4.15 4.15 70430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 36480.0 nM 4.44 Cytotoxicity against human A375 cells assessed as cell growth inhibition after 7... 25906385
2008 IC50 = 41120.0 nM 4.39 Cytotoxicity against human 2008 cells assessed as cell growth inhibition after 7... 25906385
HCT-15 IC50 = 56590.0 nM 4.25 Cytotoxicity against human HCT15 cells assessed as cell growth inhibition after ... 25906385
NON-PROTEIN TARGET IC50 = 58540.0 nM 4.23 Cytotoxicity against human C13 cells assessed as cell growth inhibition after 72... 25906385
NON-PROTEIN TARGET IC50 = 64410.0 nM 4.19 Cytotoxicity against human BxPC3 cells assessed as cell growth inhibition after ... 25906385
A-431 IC50 = 66310.0 nM 4.18 Cytotoxicity against human A431 cells assessed as cell growth inhibition after 7... 25906385
HEK293 IC50 = 68270.0 nM 4.17 Cytotoxicity against HEK293 cells assessed as cell growth inhibition after 72 hr... 25906385
MCF7 IC50 = 70430.0 nM 4.15 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 7... 25906385
NON-PROTEIN TARGET IC50 = 72270.0 nM 4.14 Cytotoxicity against human MCF7/ADR cells assessed as cell growth inhibition aft... 25906385
A-431 IC50 = 98400.0 nM 4.01 Cytotoxicity against cisplatin-resistant human A431 cells assessed as cell growt... 25906385

Literature References

PubMed DOI Target Context # Activities
25906385 10.1021/acs.jmedchem.5b00230 HEK293 8
25906385 10.1021/acs.jmedchem.5b00230 A-431 3
25906385 10.1021/acs.jmedchem.5b00230 NON-PROTEIN TARGET 3
25906385 10.1021/acs.jmedchem.5b00230 NCI/ADR-RES 2
25906385 10.1021/acs.jmedchem.5b00230 C13 2
25906385 10.1021/acs.jmedchem.5b00230 2008 1
25906385 10.1021/acs.jmedchem.5b00230 No relevant target 1
25906385 10.1021/acs.jmedchem.5b00230 A-375 1
25906385 10.1021/acs.jmedchem.5b00230 HCT-15 1
25906385 10.1021/acs.jmedchem.5b00230 MCF7 1
27663547 10.1016/j.bmc.2016.09.006 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine