Compound Detail

CHEMBL464524

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COc1cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL464524
Phase	Preclinical
Structure Type	MOL
InChI Key	FCIKYGUVHWZSJV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.5

MW (Da)

5.70

ALogP

HBA

HBD

78.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 1 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	1400.0	nM	5.85	Effect on mitochondrial membrane potential in human HT-29 cells after 2 hrs usin...	21428375

PubMed	DOI	Target Context	# Activities
9213587	10.1021/np970165u	Drechslera	4
9213587	10.1021/np970165u	Fusarium oxysporum f. sp. vasinfectum	4
9213587	10.1021/np970165u	Alternaria alternata	4
21428375	10.1021/np200051j	HT-29	2
32795625	10.1016/j.bmcl.2020.127494	Enterococcus faecalis	2
32795625	10.1016/j.bmcl.2020.127494	Pseudomonas aeruginosa	1
32795625	10.1016/j.bmcl.2020.127494	Shigella sonnei	1
32795625	10.1016/j.bmcl.2020.127494	Salmonella typhi	1
32795625	10.1016/j.bmcl.2020.127494	Bacillus subtilis	1
32795625	10.1016/j.bmcl.2020.127494	Staphylococcus aureus	1
25651042	10.1021/np5008476	Pseudomonas aeruginosa	1
25651042	10.1021/np5008476	Salmonella typhimurium	1
25651042	10.1021/np5008476	Escherichia coli	1
25651042	10.1021/np5008476	Staphylococcus aureus	1
25651042	10.1021/np5008476	Bacillus subtilis	1
25651042	10.1021/np5008476	Bacillus cereus	1
25651042	10.1021/np5008476	Unchecked	1
21428375	10.1021/np200051j	Transcription factor p65	1

Data from ChEMBL 36 via Core Engine