Compound Detail

CHEMBL3311278

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C=C1C[C@@]23CC[C@@H]4[C@](C)(CO)[C@H](O)CC[C@@]4(C)[C@@H]2CC[C@H]1C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3311278
Phase	Preclinical
Structure Type	MOL
InChI Key	RWDMYAQVTLCSEE-NRVHICEFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.5

MW (Da)

3.92

ALogP

HBA

HBD

40.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PBMC CHEMBL613107	IC50	4.53	4.53	29350.0	1
K562 CHEMBL385	IC50	4.08	4.08	82170.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.08	4.08	82170.0	2
HepG2 CHEMBL395	IC50	4.08	4.08	82170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PBMC	IC50	=	29350.0	nM	4.53	Cytotoxicity against concanavalin-A stimulated human PBMC after 72 hrs by alamar...	24969014
NON-PROTEIN TARGET	IC50	=	82170.0	nM	4.08	Cytotoxicity against mouse B16F10 cells after 72 hrs by alamar blue assay	24969014
HepG2	IC50	=	82170.0	nM	4.08	Cytotoxicity against human HepG2 cells after 72 hrs by alamar blue assay	24969014
NON-PROTEIN TARGET	IC50	=	82170.0	nM	4.08	Cytotoxicity against human HL60 cells after 72 hrs by alamar blue assay	24969014
K562	IC50	=	82170.0	nM	4.08	Cytotoxicity against human K562 cells after 72 hrs by alamar blue assay	24969014

PubMed	DOI	Target Context	# Activities
24969014	10.1016/j.bmcl.2014.06.005	NON-PROTEIN TARGET	2
24969014	10.1016/j.bmcl.2014.06.005	HepG2	1
24969014	10.1016/j.bmcl.2014.06.005	K562	1
24969014	10.1016/j.bmcl.2014.06.005	PBMC	1

Data from ChEMBL 36 via Core Engine