Compound Detail

CHEMBL1232562

ERGOSTEROL

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1232562
Name	ERGOSTEROL
Phase	Preclinical
Structure Type	MOL
InChI Key	DNVPQKQSNYMLRS-APGDWVJJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.7

MW (Da)

7.33

ALogP

HBA

HBD

20.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 6.3

EC50 1 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MRC5 CHEMBL614181	IC50	6.3	6.3	500.0	1
COLO 205 CHEMBL614561	IC50	5.31	5.31	4900.0	1
COLO 320 CHEMBL614257	IC50	5.19	5.19	6500.0	1
L5178Y CHEMBL614720	EC50	4.9	4.9	12600.0	1
A549 CHEMBL392	IC50	4.72	4.72	19200.0	1
NCI-H157 CHEMBL614783	IC50	4.63	4.63	23300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.55	4.55	27900.0	1
Unchecked CHEMBL612545	IC50	4.55	4.55	27900.0	1
Nitric oxide synthase, inducible CHEMBL3464	IC50	4.51	4.51	30600.0	1
BV-2 CHEMBL614781	IC50	4.51	4.51	30600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MRC5	IC50	=	500.0	nM	6.3	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability me...	35293752
COLO 205	IC50	=	4900.0	nM	5.31	Cytotoxicity against human COLO 205 cells assessed as reduction in cell viabilit...	35293752
COLO 320	IC50	=	6500.0	nM	5.19	Cytotoxicity against human COLO 320 cells assessed as reduction in cell viabilit...	35293752
L5178Y	EC50	=	12600.0	nM	4.9	Cytotoxicity against mouse L5178Y cells by MTT assay	27070198
A549	IC50	=	19200.0	nM	4.72	Antiproliferative activity against human A549 cells assessed as reduction in cel...	33691166
NCI-H157	IC50	=	23300.0	nM	4.63	Antiproliferative activity against human NCI-H157 cells assessed as reduction in...	33691166
Unchecked	IC50	=	27900.0	nM	4.55	Inhibition of NOX in fMLP-induced PMN cells assessed as NO production	21115251
NON-PROTEIN TARGET	IC50	=	27900.0	nM	4.55	Antiinflammatory activity in human PMNC cells assessed as inhibition of fMLP-ind...	21028898
Nitric oxide synthase, inducible	IC50	=	30600.0	nM	4.51	Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production	21115251
BV-2	IC50	=	30600.0	nM	4.51	Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc...	21028898

PubMed	DOI	Target Context	# Activities
33450619	10.1016/j.ejmech.2020.113142	Unchecked	18
33450619	10.1016/j.ejmech.2020.113142	ADMET	12
33949869	10.1021/acs.jmedchem.1c00562	Unchecked	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
23357630	10.1016/j.bmcl.2012.12.066	RAW264.7	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
35293752	10.1021/acs.jnatprod.1c01024	ATP-dependent translocase ABCB1	2
35293752	10.1021/acs.jnatprod.1c01024	Staphylococcus aureus	2
33691166	10.1016/j.bmcl.2021.127915	A549	2
21428374	10.1021/np100909y	Candida albicans	2
36040034	10.1021/acs.jnatprod.2c00380	Staphylococcus aureus	2
33691166	10.1016/j.bmcl.2021.127915	NCI-H157	2
19015352	10.1128/aac.01095-08	Pichia kudriavzevii	2
21028898	10.1021/np1002143	BV-2	2
21115251	10.1016/j.bmc.2010.10.032	Unchecked	2
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A1	1
22401866	10.1016/j.bmcl.2012.02.031	PC-12	1
17432876	10.1021/jf070082b	Spinacia oleracea	1
37480712	10.1016/j.ejmech.2023.115658	Candida albicans	1
21244021	10.1021/np100730b	Microbotryum violaceum	1

Data from ChEMBL 36 via Core Engine