Compound Detail

CHEMBL3326884

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CCCNC(=O)C[C@@H]1C[C@@]2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3326884
Phase	Preclinical
Structure Type	MOL
InChI Key	LNDYONFBBRPUCV-UMDVNCDZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

576.7

MW (Da)

2.89

ALogP

HBA

HBD

135.7

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 9.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-468 CHEMBL614335	IC50	9.96	9.96	0.1	1
BT-474 CHEMBL614529	IC50	9.72	9.72	0.2	1
NCI-H1975 CHEMBL614348	IC50	9.55	9.55	0.3	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.54	9.54	0.3	1
NCI-N87 CHEMBL614197	IC50	9.19	9.19	0.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-468	IC50	=	0.11	nM	9.96	Cytotoxicity against human MDA-MB-468 cells after 4 days by MTS/cell proliferati...	25098528
BT-474	IC50	=	0.19	nM	9.72	Cytotoxicity against human BT474 cells after 4 days by MTS/cell proliferation as...	25098528
NCI-H1975	IC50	=	0.28	nM	9.55	Cytotoxicity against human NCI-H1975 cells after 4 days by MTS/cell proliferatio...	25098528
NON-PROTEIN TARGET	IC50	=	0.29	nM	9.54	Cytotoxicity against human MDA-MB-DYT2 cells after 4 days by MTS/cell proliferat...	25098528
NCI-N87	IC50	=	0.64	nM	9.19	Cytotoxicity against human NCI-N87 cells after 4 days by MTS/cell proliferation ...	25098528

PubMed	DOI	Target Context	# Activities
25098528	10.1021/np500342m	BT-474	1
25098528	10.1021/np500342m	NCI-H1975	1
25098528	10.1021/np500342m	NON-PROTEIN TARGET	1
25098528	10.1021/np500342m	NCI-N87	1
25098528	10.1021/np500342m	No relevant target	1
25098528	10.1021/np500342m	MDA-MB-468	1

Data from ChEMBL 36 via Core Engine