Compound Detail

CHEMBL2414132

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O=C1C(SCCO)=CC(=O)c2c(O)cccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2414132
Phase	Preclinical
Structure Type	MOL
InChI Key	HEROAEFXCLXLPQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

250.3

MW (Da)

1.38

ALogP

HBA

HBD

74.6

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.66

Ki 1 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.66	5.66	2170.0	1
MDA-MB-231 CHEMBL400	IC50	5.58	5.58	2660.0	1
DU-145 CHEMBL613508	IC50	5.44	5.44	3620.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	Ki	4.88	4.88	13300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	2170.0	nM	5.66	Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr...	23791367
MDA-MB-231	IC50	=	2660.0	nM	5.58	Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ...	23791367
DU-145	IC50	=	3620.0	nM	5.44	Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr...	23791367
Signal transducer and activator of transcription 3	Ki	=	13300.0	nM	4.88	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