Compound Detail

CHEMBL4208885

Enter ChEMBL ID:

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

CCNC(=O)/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O)CC(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4208885
Phase	Preclinical
Structure Type	MOL
InChI Key	VUBMNBRGFWBVLA-NUFGAMIPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.6

MW (Da)

4.18

ALogP

HBA

HBD

84.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MRC5 CHEMBL614181	IC50	5.54	5.54	2900.0	1
HeLa CHEMBL399	IC50	5.04	5.04	9200.0	1
Plasmodium falciparum CHEMBL364	IC50	4.8	4.785	16000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MRC5	IC50	=	2900.0	nM	5.54	Growth inhibition of human MRC5 cells after 7 days by MTT assay	29292225
HeLa	IC50	=	9200.0	nM	5.04	Growth inhibition of human HeLa cells after 72 hrs by MTT assay	29292225
Plasmodium falciparum	IC50	=	16000.0	nM	4.8	Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 inf...	29292225
Plasmodium falciparum	IC50	=	17000.0	nM	4.77	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCR3 i...	29292225

PubMed	DOI	Target Context	# Activities
29292225	10.1016/j.bmcl.2017.12.050	Plasmodium falciparum	2
29292225	10.1016/j.bmcl.2017.12.050	MRC5	1
29292225	10.1016/j.bmcl.2017.12.050	HeLa	1

Data from ChEMBL 36 via Core Engine