Compound Detail

CHEMBL4850374

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CCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850374
Phase	Preclinical
Structure Type	MOL
InChI Key	IFCBDBIIHRMWJC-MKTAKWFMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.6

MW (Da)

4.77

ALogP

HBA

HBD

76.1

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear factor NF-kappa-B complex CHEMBL2094258	IC50	7.82	7.82	15.0	1
RPMI-8226 CHEMBL614882	IC50	6.75	6.16	176.0	2
Unchecked CHEMBL612545	IC50	6.72	6.72	192.0	1
MM1.S CHEMBL4296471	IC50	6.66	6.66	221.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear factor NF-kappa-B complex	IC50	=	15.0	nM	7.82	Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w...	34445874
RPMI-8226	IC50	=	176.0	nM	6.75	Antiproliferative activity against human RPMI 8226 cells assessed as reduction i...	34445874
Unchecked	IC50	=	192.0	nM	6.72	Antiproliferative activity against human MM1.R cells assessed as reduction in ce...	34445874
MM1.S	IC50	=	221.0	nM	6.66	Antiproliferative activity against human MM1.S cells assessed as reduction in ce...	34445874
RPMI-8226	IC50	=	2670.0	nM	5.57	Antiproliferative activity against human RPMI-8226 cells cultured as 3D-spheroid...	34445874

PubMed	DOI	Target Context	# Activities
34445874	10.1021/acs.jnatprod.1c00446	RPMI-8226	2
34445874	10.1021/acs.jnatprod.1c00446	Unchecked	1
34445874	10.1021/acs.jnatprod.1c00446	MM1.S	1
34445874	10.1021/acs.jnatprod.1c00446	Nuclear factor NF-kappa-B complex	1

Data from ChEMBL 36 via Core Engine