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Compound Detail

CHEMBL93347

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CC(=O)c1cc2c(s1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93347
Phase Preclinical
Structure Type MOL
InChI Key AZJPKGXMDKTLMO-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
2.73
ALogP
4
HBA
0
HBD
51.2
PSA (Ų)
0.63
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 C14H8O3S
MW 256.28
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.07

Activity Summary

IC50 3 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 6.36 6.36 440.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 440.0 nM 6.36 Antihyperproliferative activity against human HaCaT cells assessed as inhibition... 24964246
HaCaT IC50 = 440.0 nM 6.36 Antihyperproliferative activity against human HaCaT cells after 48 hrs by phase ... 26840368
HaCaT IC50 = 440.0 nM 6.36 Antihyperproliferative activity against human HaCaT cells after 48 hrs by MTT as... 28410493

Literature References

PubMed DOI Target Context # Activities
28410493 10.1016/j.ejmech.2017.03.084 HaCaT 6
26840368 10.1016/j.ejmech.2016.01.040 HaCaT 2
9873618 10.1016/s0960-894x(98)00496-x MCF7 2
9873618 10.1016/s0960-894x(98)00496-x LOX IMVI 1
28410493 10.1016/j.ejmech.2017.03.084 NAD(P)H dehydrogenase [quinone] 1 1
9873618 10.1016/s0960-894x(98)00496-x KB 1
9873618 10.1016/s0960-894x(98)00496-x MDA-N 1
9873618 10.1016/s0960-894x(98)00496-x MDA-MB-435 1
9873618 10.1016/s0960-894x(98)00496-x OVCAR-3 1
9873618 10.1016/s0960-894x(98)00496-x IGROV-1 1
9873618 10.1016/s0960-894x(98)00496-x SK-MEL-5 1
9873618 10.1016/s0960-894x(98)00496-x CCRF-CEM 1
9873618 10.1016/s0960-894x(98)00496-x SNB-19 1
9873618 10.1016/s0960-894x(98)00496-x SF-539 1
9873618 10.1016/s0960-894x(98)00496-x SW-620 1
9873618 10.1016/s0960-894x(98)00496-x HCT-15 1
9873618 10.1016/s0960-894x(98)00496-x NCI-H522 1
9873618 10.1016/s0960-894x(98)00496-x NCI-H460 1
9873618 10.1016/s0960-894x(98)00496-x NCI-H23 1
9873618 10.1016/s0960-894x(98)00496-x SR 1

Data from ChEMBL 36 via Core Engine