Compound Detail

CHEMBL3115821

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O=C(Nc1ccc(F)c(-c2nc3cc(-c4ccccc4)cnc3[nH]2)c1)N1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3115821
Phase	Preclinical
Structure Type	MOL
InChI Key	UWIHILLUGAWUQF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.4

MW (Da)

5.06

ALogP

HBA

HBD

73.9

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

EC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	EC50	8.7	8.7	2.0	1
Trypanosoma brucei CHEMBL612849	EC50	8.4	8.4	4.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	7.7	7.505	20.0	2
Trypanosoma cruzi CHEMBL368	EC50	7.44	7.44	36.0	1
Leishmania infantum CHEMBL612848	IC50	6.8	6.8	160.0	1
HeLa CHEMBL399	IC50	6.1	6.1	800.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.82	5.82	1500.0	1
HepG2 CHEMBL395	EC50	4.96	4.96	10880.0	1

Parameter	Value	Units	Species
AUC	7527.19	ng.hr.mL-1	Mus musculus
AUC	8297.97	ng.hr.mL-1	Mus musculus
CL	14.8	mL.min-1.kg-1	Mus musculus
Cmax	4300.0	nM	Mus musculus
Cmax	4330.0	nM	Mus musculus
F	35.0	%	Rattus norvegicus
Fu	0.027	-	Mus musculus
T1/2	3.4	hr	Mus musculus
T1/2	0.5167	hr	Homo sapiens
T1/2	0.1667	hr	Mus musculus
T1/2	0.51	hr	Homo sapiens
T1/2	0.1683	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	EC50	=	2.0	nM	8.7	Antiparasitic activity against Trypanosoma brucei brucei BF427 assessed as growt...	24354316
Trypanosoma brucei	EC50	=	4.0	nM	8.4	Antitrypanosomal activity against Trypanosoma brucei BF427 after 48 hrs by Alama...	30655955
Trypanosoma brucei brucei	IC50	=	20.0	nM	7.7	Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form...	30647879
Trypanosoma cruzi	EC50	=	36.0	nM	7.44	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte...	30655955
Trypanosoma brucei brucei	IC50	=	49.0	nM	7.31	Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form...	30647879
Leishmania infantum	IC50	=	160.0	nM	6.8	AntiLeishmania activity L. infantum (macrophages) IC50 (uM)	-
HeLa	IC50	=	800.0	nM	6.1	Cytotoxicity against human HeLa cells assessed as reduction in cell viability af...	30647879
Cytochrome P450 3A4	IC50	=	1500.0	nM	5.82	Inhibition of human CYP3A4	24354316
HepG2	EC50	=	10880.0	nM	4.96	Cytotoxicity against human HepG2 cells after 48 hrs by alamar blue assay	30655955

PubMed	DOI	Target Context	# Activities
24354316	10.1021/jm401178t	Mus musculus	6
30655955	10.1021/acsmedchemlett.8b00498	ADMET	6
24354316	10.1021/jm401178t	ADMET	4
30647879	10.1039/C8MD00319J	Trypanosoma brucei brucei	4
24354316	10.1021/jm401178t	Trypanosoma brucei rhodesiense	3
30655955	10.1021/acsmedchemlett.8b00498	No relevant target	3
30655955	10.1021/acsmedchemlett.8b00498	Unchecked	2
-	10.6019/CHEMBL3832761	Trypanosoma brucei	2
24354316	10.1021/jm401178t	No relevant target	2
24354316	10.1021/jm401178t	Rattus norvegicus	2
-	10.6019/CHEMBL4513149	Staphylococcus aureus	1
24354316	10.1021/jm401178t	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL3832761	MRC5	1
-	10.6019/CHEMBL3832761	NON-PROTEIN TARGET	1
-	10.6019/CHEMBL3832761	Trypanosoma cruzi	1
24354316	10.1021/jm401178t	Nucleic Acid	1
24354316	10.1021/jm401178t	Liver microsome	1
-	10.6019/CHEMBL3987221	Ferrochelatase, mitochondrial	1
-	10.6019/CHEMBL3987221	Porphobilinogen deaminase	1
24354316	10.1021/jm401178t	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine