Compound Detail

CHEMBL121987

ACYLFULVENE

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL121987
Name	ACYLFULVENE
Phase	Preclinical
Structure Type	MOL
InChI Key	HLAKJNQXUARACO-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

216.3

MW (Da)

2.30

ALogP

HBA

HBD

37.3

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 7.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin reductase 1 CHEMBL4166	IC50	7.02	7.02	95.0	1
ADMET CHEMBL612558	IC50	6.46	6.46	350.0	1
HL-60 CHEMBL383	IC50	6.38	6.38	415.0	1
HEK293 CHEMBL614818	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin reductase 1	IC50	=	95.0	nM	7.02	Cytotoxicity against HEK293 cells transfected with recombinant AOR by MTT assay	16610802
ADMET	IC50	=	350.0	nM	6.46	Concentration required for 50% toxicity in metastatic lung carcinoma (MV522) cel...	11000013
HL-60	IC50	=	415.0	nM	6.38	Cytotoxicity against human HL60 cells after 48 hrs by trypan blue exclusion meth...	8864242
HEK293	IC50	=	1400.0	nM	5.85	Cytotoxicity against HEK293 cells by MTT assay	16610802

PubMed	DOI	Target Context	# Activities
16610802	10.1021/jm051104t	Prostaglandin reductase 1	2
11000013	10.1021/jm0000315	ADMET	1
16610802	10.1021/jm051104t	HEK293	1
8864242	10.1021/np960450y	HL-60	1

Data from ChEMBL 36 via Core Engine