Compound Detail

CHEMBL451706

CITRACRIDONE I

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COc1c(O)ccc2c(=O)c3c(O)cc4c(c3n(C)c12)C=CC(C)(C)O4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL451706
Name	CITRACRIDONE I
Phase	Preclinical
Structure Type	MOL
InChI Key	DIDVBISMWJGFOF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.4

MW (Da)

3.30

ALogP

HBA

HBD

80.9

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.9	4.9	12500.0	1
PC-3 CHEMBL390	IC50	4.9	4.9	12500.0	1
A549 CHEMBL392	IC50	4.9	4.9	12500.0	1
HepG2 CHEMBL395	IC50	4.9	4.9	12500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	12500.0	nM	4.9	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	35717872
HepG2	IC50	=	12500.0	nM	4.9	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	35717872
PC-3	IC50	=	12500.0	nM	4.9	Antiproliferative activity against human PC-3 cells assessed as reduction in cel...	35717872
A549	IC50	=	12500.0	nM	4.9	Antiproliferative activity against human A549 cells assessed as reduction in cel...	35717872

PubMed	DOI	Target Context	# Activities
10217715	10.1021/np980504z	A549	1
10217715	10.1021/np980504z	B16	1
10217715	10.1021/np980504z	CCRF-HSB-2	1
10217715	10.1021/np980504z	TGBC11TKB	1
35717872	10.1016/j.ejmech.2022.114527	MCF7	1
35717872	10.1016/j.ejmech.2022.114527	HepG2	1
35717872	10.1016/j.ejmech.2022.114527	PC-3	1
35717872	10.1016/j.ejmech.2022.114527	A549	1

Data from ChEMBL 36 via Core Engine