Compound Detail

CHEMBL2414123

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CC1=C(SCCO)C(=O)c2c(O)cccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2414123
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRRLXKVXYXMANX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.3

MW (Da)

1.77

ALogP

HBA

HBD

74.6

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.67

Ki 1 meas. best 4.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.67	5.67	2160.0	1
MDA-MB-231 CHEMBL400	IC50	5.29	5.29	5090.0	1
DU-145 CHEMBL613508	IC50	5.09	5.09	8160.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	Ki	4.74	4.74	18200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	2160.0	nM	5.67	Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr...	23791367
MDA-MB-231	IC50	=	5090.0	nM	5.29	Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ...	23791367
DU-145	IC50	=	8160.0	nM	5.09	Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr...	23791367
Signal transducer and activator of transcription 3	Ki	=	18200.0	nM	4.74	Binding affinity to STAT3 SH2 domain (unknown origin) using 5-FAM-SpYLPQTV as pr...	23791367

PubMed	DOI	Target Context	# Activities
23791367	10.1016/j.bmc.2013.05.017	Signal transducer and activator of transcription 3	2
23791367	10.1016/j.bmc.2013.05.017	HT-29	1
23791367	10.1016/j.bmc.2013.05.017	MDA-MB-231	1
23791367	10.1016/j.bmc.2013.05.017	DU-145	1

Data from ChEMBL 36 via Core Engine