Compound Detail

CHEMBL4848017

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CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]132

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4848017
Phase	Preclinical
Structure Type	MOL
InChI Key	PEGWTZQHJZJRRK-IUXUHBLFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.6

MW (Da)

4.07

ALogP

HBA

HBD

102.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear factor NF-kappa-B complex CHEMBL2094258	IC50	7.5	7.5	32.0	1
MM1.S CHEMBL4296471	IC50	6.69	6.69	206.0	1
RPMI-8226 CHEMBL614882	IC50	6.6	6.345	252.0	2
Unchecked CHEMBL612545	IC50	6.46	6.46	350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear factor NF-kappa-B complex	IC50	=	32.0	nM	7.5	Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w...	34445874
MM1.S	IC50	=	206.0	nM	6.69	Antiproliferative activity against human MM1.S cells assessed as reduction in ce...	34445874
RPMI-8226	IC50	=	252.0	nM	6.6	Antiproliferative activity against human RPMI 8226 cells assessed as reduction i...	34445874
Unchecked	IC50	=	350.0	nM	6.46	Antiproliferative activity against human MM1.R cells assessed as reduction in ce...	34445874
RPMI-8226	IC50	=	820.0	nM	6.09	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