Compound Detail

CHEMBL567341

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CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL567341
Phase	Preclinical
Structure Type	MOL
InChI Key	SZYYBVWPURUFRR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

300.3

MW (Da)

2.74

ALogP

HBA

HBD

79.4

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H10F2N6
MW	300.27
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-1.56

Activity Summary

IC50 23 meas. best 9.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cruzipain CHEMBL3563	IC50	9.7	8.85	0.2	2
Cathepsin S CHEMBL2954	IC50	7.8	7.8	15.8	1
Cathepsin K CHEMBL268	IC50	7.63	7.63	23.4	1
Dipeptidyl peptidase 1 CHEMBL2252	IC50	7.46	7.46	34.7	1
Papain CHEMBL4779	IC50	7.35	7.35	44.7	1
Procathepsin L CHEMBL3837	IC50	6.93	6.93	117.5	1
Pro-cathepsin H CHEMBL2225	IC50	6.9	6.9	125.9	1
Cathepsin L2 CHEMBL3272	IC50	6.62	6.62	239.9	1
Plasmodium falciparum CHEMBL364	IC50	6.05	6.0367	900.0	3
Cathepsin Z CHEMBL4160	IC50	6.03	6.03	933.2	1
Unchecked CHEMBL612545	IC50	5.22	4.705	6000.0	2
Cathepsin B CHEMBL4072	IC50	4.97	4.97	10715.2	1
Kallikrein-4 CHEMBL4446	IC50	4.84	4.84	14454.4	1
Trypanosoma brucei brucei CHEMBL612851	IC50	4.6	4.6	25000.0	1
Caspase-4 CHEMBL2226	IC50	4.48	4.48	33113.1	1
Beta-secretase 1 CHEMBL4822	IC50	4.2	4.2	63095.7	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.14	4.14	72443.6	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	4.13	4.13	74131.0	1
Proteinase K CHEMBL1075070	IC50	4.13	4.13	74131.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cruzipain	IC50	=	0.2	nM	9.7	Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluor...	19908842
Cruzipain	IC50	=	10.0	nM	8.0	Inhibition of Trypanosoma cruzi cruzain after 15 mins	19908842
Cathepsin S	IC50	=	15.85	nM	7.8	Inhibition of human Cathepsin S	19908842
Cathepsin K	IC50	=	23.44	nM	7.63	Inhibition of human Cathepsin K/O2	19908842
Dipeptidyl peptidase 1	IC50	=	34.67	nM	7.46	Inhibition of human Cathepsin C	19908842
Papain	IC50	=	44.67	nM	7.35	Inhibition of papaya papain	19908842
Procathepsin L	IC50	=	117.49	nM	6.93	Inhibition of human Cathepsin L	19908842
Pro-cathepsin H	IC50	=	125.89	nM	6.9	Inhibition of human Cathepsin H	19908842
Cathepsin L2	IC50	=	239.88	nM	6.62	Inhibition of human Cathepsin V	19908842
Plasmodium falciparum	IC50	=	900.0	nM	6.05	Antimalarial activity: Asexual Blood Stage Plasmodium falciparum 3D7 IC50 (uM)	-
Plasmodium falciparum	IC50	=	940.0	nM	6.03	Antimalarial activity: Asexual Blood Stage Plasmodium falciparum Dd2 IC50 (uM)	-
Plasmodium falciparum	IC50	=	940.0	nM	6.03	Antimalarial activity: Asexual Blood Stage Plasmodium falciparum W2 IC50 (uM)	-
Cathepsin Z	IC50	=	933.25	nM	6.03	Inhibition of human Cathepsin X/Z	19908842
Unchecked	IC50	=	6000.0	nM	5.22	Inhibition of recombinant Trypanosoma brucei cathepsin B after 5 mins by spectro...	19908842
Cathepsin B	IC50	=	10715.19	nM	4.97	Inhibition of human Cathepsin B	19908842
Kallikrein-4	IC50	=	14454.4	nM	4.84	Inhibition of human Kallikrein 4	19908842
Trypanosoma brucei brucei	IC50	=	25000.0	nM	4.6	Antitrypanosomal activity against Trypanosoma brucei brucei 221 infected in huma...	19908842
Caspase-4	IC50	=	33113.11	nM	4.48	Inhibition of human Caspase 4	19908842
Beta-secretase 1	IC50	=	63095.73	nM	4.2	Inhibition of human BACE1	19908842
Unchecked	IC50	=	64565.42	nM	4.19	Inhibition of human Proteinase A	19908842

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3832761	Plasmodium falciparum	4
19908842	10.1021/jm901069a	Unchecked	3
19908842	10.1021/jm901069a	Cruzipain	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
19908842	10.1021/jm901069a	Cathepsin L2	1
19908842	10.1021/jm901069a	Mus musculus	1
19908842	10.1021/jm901069a	Proteinase K	1
-	10.6019/CHEMBL4513149	Staphylococcus aureus	1
19908842	10.1021/jm901069a	Disintegrin and metalloproteinase domain-containing protein 17	1
19908842	10.1021/jm901069a	Matrix metalloproteinase-14	1
19908842	10.1021/jm901069a	Cathepsin Z	1
19908842	10.1021/jm901069a	Papain	1
19908842	10.1021/jm901069a	Trypanosoma brucei brucei	1
19908842	10.1021/jm901069a	Cathepsin S	1
19908842	10.1021/jm901069a	Procathepsin L	1
19908842	10.1021/jm901069a	Cathepsin K	1
19908842	10.1021/jm901069a	Pro-cathepsin H	1
19908842	10.1021/jm901069a	Dipeptidyl peptidase 1	1
19908842	10.1021/jm901069a	Cathepsin B	1
19908842	10.1021/jm901069a	Caspase-4	1

Data from ChEMBL 36 via Core Engine