Compound Detail

CHEMBL180496

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COC(=O)OC[C@]12C[C@H]3OC4(O)[C@@H](O[C@H](C)C[C@@]45N=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180496
Phase	Preclinical
Structure Type	MOL
InChI Key	IJBGFUBKHPRTLJ-QSKDBJKMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

676.8

MW (Da)

3.27

ALogP

HBA

HBD

168.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.38	7.38	42.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.31	7.31	49.0	1
LoVo CHEMBL614721	IC50	6.61	6.61	245.0	1
U373 MG CHEMBL615024	IC50	6.5	6.5	320.0	1
HCT-15 CHEMBL612263	IC50	6.36	6.36	442.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	42.0	nM	7.38	Concentration required for 50% growth inhibition of human A549 cancer cell lines...	15689169
NON-PROTEIN TARGET	IC50	=	49.0	nM	7.31	Concentration required for 50% growth inhibition of human Hs 683 cancer cell lin...	15689169
LoVo	IC50	=	245.0	nM	6.61	Concentration required for 50% growth inhibition of human LoVo cancer cell lines...	15689169
U373 MG	IC50	=	320.0	nM	6.5	Concentration required for 50% growth inhibition of human U373 cancer cell lines...	15689169
HCT-15	IC50	=	442.0	nM	6.36	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