Compound Detail

CHEMBL463601

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C=C1C(=O)O[C@@H]2[C@H]3[C@H](C)C(=O)C[C@H]3[C@](C)(O)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL463601
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYSPQNWXTOPYEA-XCBWYEDLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.3

MW (Da)

1.47

ALogP

HBA

HBD

63.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.79	4.785	16400.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.66	4.66	22000.0	1
WI-38 CHEMBL614391	IC50	4.6	4.6	25000.0	1
WI-38 VA13 CHEMBL612807	IC50	4.57	4.57	27000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	16400.0	nM	4.79	Inhibition of ICAM1 induction in human A549 cells pretreated for 1 hr in presenc...	17067155
A549	IC50	=	16800.0	nM	4.78	Inhibition of ICAM1 induction in human A549 cells pretreated for 1 hr in presenc...	17067155
NON-PROTEIN TARGET	IC50	=	22000.0	nM	4.66	Cytotoxicity against human Hep G2 cells	17067155
WI-38	IC50	=	25000.0	nM	4.6	Cytotoxicity against human WI38 cells	17067155
WI-38 VA13	IC50	=	27000.0	nM	4.57	Cytotoxicity against human VA13 cells	17067155

PubMed	DOI	Target Context	# Activities
17067155	10.1021/np068015j	A549	3
17067155	10.1021/np068015j	WI-38	1
17067155	10.1021/np068015j	WI-38 VA13	1
17067155	10.1021/np068015j	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine