Compound Detail

CHEMBL45627

CERULENIN

Enter ChEMBL ID:

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

C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL45627
Name	CERULENIN
Phase	Preclinical
Structure Type	MOL
InChI Key	GVEZIHKRYBHEFX-NQQPLRFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

223.3

MW (Da)

1.11

ALogP

HBA

HBD

72.7

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 13 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 protease CHEMBL243	IC50	5.6	5.6	2500.0	1
Moloney murine leukemia virus CHEMBL613500	IC50	5.57	5.57	2700.0	1
Coagulation factor XIII A chain CHEMBL4530	IC50	5.4	5.075	4000.0	2
Fatty acid synthase CHEMBL4158	IC50	5.24	4.93	5800.0	3
Plasmodium falciparum CHEMBL364	IC50	5.0	4.8225	10100.0	4
T-24 CHEMBL614774	IC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 protease	IC50	=	2500.0	nM	5.6	The compound was tested for its affinity against HIV-1 protease in vitro	1875332
Moloney murine leukemia virus	IC50	=	2700.0	nM	5.57	Compound was tested for its antagonistic activity against Moloney leukemia virus...	-
Coagulation factor XIII A chain	IC50	=	4000.0	nM	5.4	Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as in...	26005023
Fatty acid synthase	IC50	=	5800.0	nM	5.24	Inhibition of human FAS assessed as synthesis of long chain fatty acids from mal...	21873051
Plasmodium falciparum	IC50	=	10100.0	nM	5.0	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6	19299148
Fatty acid synthase	IC50	=	13000.0	nM	4.89	Inhibition of FAS	16870425
Plasmodium falciparum	IC50	=	15100.0	nM	4.82	Inhibition of Plasmodium falciparum FCK2 growth as [3H]hypoxanthine uptake after...	17060533
T-24	IC50	=	17000.0	nM	4.77	Inhibition of human T24 cell proliferation	10585203
Plasmodium falciparum	IC50	=	16900.0	nM	4.77	Inhibition of Plasmodium falciparum FCK2 growth as [3H]hypoxanthine uptake after...	17060533
Coagulation factor XIII A chain	IC50	=	18000.0	nM	4.75	Inhibition of F13-A in human plasma assessed as inhibition of fibrin clot format...	26005023
Plasmodium falciparum	IC50	=	20000.0	nM	4.7	Antiparasitic activity against Plasmodium falciparum	17485508
Fatty acid synthase	IC50	=	21860.0	nM	4.66	Inhibition of FASN in human A375 cells	21726077

PubMed	DOI	Target Context	# Activities
18809934	10.1128/aac.00740-08	Candida dubliniensis	7
28654257	10.1021/acs.jmedchem.7b00355	Bacillus subtilis	5
17060533	10.1128/aac.00808-06	Plasmodium falciparum	5
19223628	10.1128/aac.01293-08	Staphylococcus aureus	4
12932120	10.1021/np030046g	Candida albicans	4
30249498	10.1016/j.bmc.2018.09.013	NIH3T3	4
18809934	10.1128/aac.00740-08	Candida albicans	4
17325226	10.1128/aac.00182-07	Candida albicans	4
37468498	10.1038/s41467-023-40064-9	Alpha-1A adrenergic receptor	2
16562839	10.1021/np050416w	Staphylococcus aureus	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
17485499	10.1128/aac.01458-06	Unchecked	2
26005023	10.1016/j.ejmech.2015.05.019	Coagulation factor XIII A chain	2
37468498	10.1038/s41467-023-40064-9	Thromboxane A2 receptor	2
37468498	10.1038/s41467-023-40064-9	Muscarinic acetylcholine receptor M1	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
37468498	10.1038/s41467-023-40064-9	Prostaglandin G/H synthase 1	2
33538159	10.1021/acs.jmedchem.0c02185	Unchecked	2
17588934	10.1126/science.1142189	Saccharomyces cerevisiae	1

Data from ChEMBL 36 via Core Engine