Compound Detail

CHEMBL450755

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C/C=C(/C)C(=O)OC[C@H]1c2c(c(OC(C)=O)c(C)c(OC)c2OC(C)=O)C[C@H]2[C@H]3C4=C(C[C@@H]([C@H](C#N)N12)N3C)C(=O)C(C)=C(OC)C4=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL450755
Phase	Preclinical
Structure Type	MOL
InChI Key	HODZWRQXYVCJIV-BVQANZCBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

661.7

MW (Da)

2.98

ALogP

HBA

HBD

161.8

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	8.72	8.72	1.9	2
QG-56 CHEMBL612268	IC50	8.41	8.41	3.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	1.9	nM	8.72	Cytotoxicity against human HCT116 cells after 4 days	15217287
HCT-116	IC50	=	1.9	nM	8.72	Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition	33333398
QG-56	IC50	=	3.9	nM	8.41	Cytotoxicity against human QG56 cells after 4 days	15217287
QG-56	IC50	=	3.9	nM	8.41	Cytotoxicity against human QG-56 cells assessed as cell growth inhibition	33333398

PubMed	DOI	Target Context	# Activities
15217287	10.1021/np030534o	HCT-116	1
15217287	10.1021/np030534o	QG-56	1
33333398	10.1016/j.ejmech.2020.113092	HCT-116	1
33333398	10.1016/j.ejmech.2020.113092	QG-56	1

Data from ChEMBL 36 via Core Engine