Compound Detail

CHEMBL4849239

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Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4849239
Phase	Preclinical
Structure Type	MOL
InChI Key	XMTIATHWOKECGD-IOSLPCCCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

394.1

MW (Da)

0.21

ALogP

HBA

HBD

106.4

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H12FIN4O3
MW	394.14
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	0.54

Activity Summary

EC50 8 meas. best 8.11

IC50 4 meas. best 5.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	EC50	8.11	8.11	7.7	1
Trypanosoma brucei brucei CHEMBL612851	EC50	7.82	7.66	15.0	2
Trypanosoma brucei gambiense CHEMBL613768	EC50	7.66	7.66	22.0	1
Trypanosoma cruzi CHEMBL368	EC50	7.41	7.41	39.0	1
HepG2 CHEMBL395	IC50	5.96	5.96	1100.0	1
HL-60 CHEMBL383	IC50	5.95	5.95	1130.0	1
Leishmania infantum CHEMBL612848	EC50	5.63	5.63	2330.0	1
CCRF-CEM CHEMBL382	IC50	5.35	5.35	4500.0	1
HeLa S3 CHEMBL4296436	IC50	5.2	5.2	6300.0	1
MRC5 CHEMBL614181	EC50	5.18	5.18	6650.0	1
Macrophage CHEMBL5314319	EC50	4.66	4.66	22000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	EC50	=	7.7	nM	8.11	Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as par...	33667845
Trypanosoma brucei brucei	EC50	=	15.0	nM	7.82	Antitrypanosomal activity against Trypanosoma brucei brucei by drug sensitivity ...	33741462
Trypanosoma brucei gambiense	EC50	=	22.0	nM	7.66	Antitrypanosomal activity against Trypanosoma brucei gambiense by drug sensitivi...	33741462
Trypanosoma brucei brucei	EC50	=	32.0	nM	7.5	Antitrypanosomal activity against Trypanosoma brucei brucei assessed as parasite...	33667845
Trypanosoma cruzi	EC50	=	39.0	nM	7.41	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum...	33667845
HepG2	IC50	=	1100.0	nM	5.96	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability b...	33741462
HL-60	IC50	=	1130.0	nM	5.95	Cytotoxicity against human HL-60 cells assessed as reduction in cell viability b...	33741462
Leishmania infantum	EC50	=	2330.0	nM	5.63	Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 infected in ...	33667845
CCRF-CEM	IC50	=	4500.0	nM	5.35	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	33741462
HeLa S3	IC50	=	6300.0	nM	5.2	Cytotoxicity against human HeLa S3 cells assessed as reduction in cell viability...	33741462
MRC5	EC50	=	6650.0	nM	5.18	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af...	33667845
Macrophage	EC50	=	22000.0	nM	4.66	Cytotoxicity against mouse primary macrophage cells assessed as reduction in cel...	33667845

Literature References

PubMed	DOI	Target Context	# Activities
33667845	10.1016/j.ejmech.2021.113290	ADMET	4
33741462	10.1016/j.bmcl.2021.127957	ADMET	2
33667845	10.1016/j.ejmech.2021.113290	Trypanosoma brucei brucei	1
33667845	10.1016/j.ejmech.2021.113290	Macrophage	1
33667845	10.1016/j.ejmech.2021.113290	Leishmania infantum	1
33667845	10.1016/j.ejmech.2021.113290	MRC5	1
33667845	10.1016/j.ejmech.2021.113290	Trypanosoma cruzi	1
33667845	10.1016/j.ejmech.2021.113290	Trypanosoma brucei rhodesiense	1
33741462	10.1016/j.bmcl.2021.127957	Trypanosoma brucei brucei	1
33741462	10.1016/j.bmcl.2021.127957	Trypanosoma brucei gambiense	1
33741462	10.1016/j.bmcl.2021.127957	NHDF	1
33741462	10.1016/j.bmcl.2021.127957	CCRF-CEM	1
33741462	10.1016/j.bmcl.2021.127957	HeLa S3	1
33741462	10.1016/j.bmcl.2021.127957	HL-60	1
33741462	10.1016/j.bmcl.2021.127957	HepG2	1

Data from ChEMBL 36 via Core Engine