Compound Detail

CHEMBL5187011

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O=C1c2ccc3c4c(c(NCc5cn(CCO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5)cc(c24)C(=O)N1CCN1CCOCC1)C(=O)N(CCN1CCOCC1)C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5187011
Phase	Preclinical
Structure Type	MOL
InChI Key	VDACYHQYFWCWOB-DJHFRWAISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

794.8

MW (Da)

-2.28

ALogP

HBA

HBD

241.8

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei CHEMBL612849	IC50	6.51	6.51	310.0	1
HT-29 CHEMBL384	IC50	5.76	5.76	1750.0	1
MRC5 CHEMBL614181	IC50	5.11	5.11	7860.0	1
Leishmania major CHEMBL612879	IC50	4.98	4.98	10500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei	IC50	=	310.0	nM	6.51	Antitrypanosomal activity against Trypanosoma brucei incubated for 72 hrs by ala...	35168151
HT-29	IC50	=	1750.0	nM	5.76	Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i...	35168151
MRC5	IC50	=	7860.0	nM	5.11	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in...	35168151
Leishmania major	IC50	=	10500.0	nM	4.98	Antileishmanial activity against Leishmania major (MHOM/IL/80/Friedlin) promasti...	35168151

PubMed	DOI	Target Context	# Activities
35168151	10.1016/j.ejmech.2022.114183	ADMET	3
35168151	10.1016/j.ejmech.2022.114183	Trypanosoma brucei	1
35168151	10.1016/j.ejmech.2022.114183	Leishmania major	1
35168151	10.1016/j.ejmech.2022.114183	HT-29	1
35168151	10.1016/j.ejmech.2022.114183	MRC5	1

Data from ChEMBL 36 via Core Engine