Compound Detail

CHEMBL176316

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C[C@@H]1C[C@@]2(N[C@H](CC(O)c3ccccc3)CS2)C2(O)O[C@@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO)C[C@H]3O[C@@H]2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL176316
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQFNCSSOLNNPJJ-ZITMKCKGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

726.0

MW (Da)

4.21

ALogP

HBA

HBD

146.9

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	8.7	8.7	2.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.52	8.52	3.0	1
LoVo CHEMBL614721	IC50	7.72	7.72	19.0	1
U373 MG CHEMBL615024	IC50	7.55	7.55	28.0	1
HCT-15 CHEMBL612263	IC50	7.51	7.51	31.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2.0	nM	8.7	Concentration required for 50% growth inhibition of human A549 cancer cell lines...	15689169
NON-PROTEIN TARGET	IC50	=	3.0	nM	8.52	Concentration required for 50% growth inhibition of human Hs 683 cancer cell lin...	15689169
LoVo	IC50	=	19.0	nM	7.72	Concentration required for 50% growth inhibition of human LoVo cancer cell lines...	15689169
U373 MG	IC50	=	28.0	nM	7.55	Concentration required for 50% growth inhibition of human U373 cancer cell lines...	15689169
HCT-15	IC50	=	31.0	nM	7.51	Concentration required for 50% growth inhibition of human HCT-15 cancer cell lin...	15689169

PubMed	DOI	Target Context	# Activities
15689169	10.1021/jm049405a	NON-PROTEIN TARGET	1
15689169	10.1021/jm049405a	U373 MG	1
15689169	10.1021/jm049405a	HCT-15	1
15689169	10.1021/jm049405a	LoVo	1
15689169	10.1021/jm049405a	A549	1
15689169	10.1021/jm049405a	Mus musculus	1
15689169	10.1021/jm049405a	Sus scrofa	1

Data from ChEMBL 36 via Core Engine