Compound Detail

CHEMBL522887

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CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)cc(C)c3n2)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL522887
Phase	Preclinical
Structure Type	MOL
InChI Key	NXZXRPKKYIPBNO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

309.4

MW (Da)

3.61

ALogP

HBA

HBD

62.2

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H23N5
MW	309.42
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-0.60

Activity Summary

IC50 15 meas. best 6.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	6.1	6.1	800.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.0	6.0	1000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.92	5.68	1200.0	3
FaDu CHEMBL612250	IC50	5.72	5.72	1900.0	1
Plasmodium falciparum CHEMBL364	IC50	5.7	5.7	2000.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.43	5.43	3730.0	1
DNA polymerase CHEMBL3988586	IC50	5.28	5.28	5300.0	1
Vaccinia virus CHEMBL613493	IC50	5.28	5.28	5300.0	1
Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101	IC50	5.23	5.23	5900.0	1
MRC5 CHEMBL614181	IC50	5.23	5.23	5930.0	1
Trypanosoma cruzi CHEMBL368	IC50	5.22	5.22	6000.0	1
Leishmania donovani CHEMBL367	IC50	4.85	4.85	14000.0	1
Trypanothione reductase CHEMBL5131	IC50	4.77	4.77	17000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Signal transducer and activator of transcription 3	IC50	=	800.0	nM	6.1	Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed a...	25288188
Trypanosoma brucei rhodesiense	IC50	=	1000.0	nM	6.0	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodst...	19364854
NON-PROTEIN TARGET	IC50	=	1200.0	nM	5.92	Growth inhibition of human CAL33 cells	25288188
FaDu	IC50	=	1900.0	nM	5.72	Growth inhibition of human FADU cells	25288188
Plasmodium falciparum	IC50	=	2000.0	nM	5.7	Antiplasmodial activity against Plasmodium falciparum 3D7 erythrocytic stage	19364854
NON-PROTEIN TARGET	IC50	=	2400.0	nM	5.62	Growth inhibition of human 686LN cells	25288188
NON-PROTEIN TARGET	IC50	=	3200.0	nM	5.5	Growth inhibition of human OSC19 cells	25288188
Trypanosoma brucei brucei	IC50	=	3730.0	nM	5.43	DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro	-
Vaccinia virus	IC50	=	5300.0	nM	5.28	Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay	18808105
DNA polymerase	IC50	=	5300.0	nM	5.28	Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimize...	-
MRC5	IC50	=	5930.0	nM	5.23	DNDI: Cytotoxicity against human MRC-5 lung fibroblast cells.	-
Signal transducer and activator of transcription 1-alpha/beta	IC50	=	5900.0	nM	5.23	Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Wes...	25288188
Trypanosoma cruzi	IC50	=	6000.0	nM	5.22	Antiprotozoal activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes	19364854
Leishmania donovani	IC50	=	14000.0	nM	4.85	Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 amastigotes	19364854
Trypanothione reductase	IC50	=	17000.0	nM	4.77	Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibi...	19364854

Literature References

PubMed	DOI	Target Context	# Activities
18808105	10.1021/jm800366g	Vaccinia virus	3
25288188	10.1016/j.bmcl.2014.09.001	NON-PROTEIN TARGET	3
18808105	10.1021/jm800366g	ADMET	1
19364854	10.1128/aac.01568-08	Trypanothione reductase	1
19364854	10.1128/aac.01568-08	Plasmodium falciparum	1
19364854	10.1128/aac.01568-08	Leishmania donovani	1
19364854	10.1128/aac.01568-08	Trypanosoma cruzi	1
19364854	10.1128/aac.01568-08	Trypanosoma brucei rhodesiense	1
19364854	10.1128/aac.01568-08	L6	1
-	10.6019/CHEMBL2094269	MRC5	1
-	10.6019/CHEMBL2094269	Trypanosoma brucei brucei	1
25288188	10.1016/j.bmcl.2014.09.001	Signal transducer and activator of transcription 3	1
25288188	10.1016/j.bmcl.2014.09.001	Signal transducer and activator of transcription 1-alpha/beta	1
25288188	10.1016/j.bmcl.2014.09.001	Molecular identity unknown	1
25288188	10.1016/j.bmcl.2014.09.001	FaDu	1

Data from ChEMBL 36 via Core Engine