Compound Detail

CHEMBL568171

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N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL568171
Phase	Preclinical
Structure Type	MOL
InChI Key	YKFSGPSMOHAYEG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.3

MW (Da)

3.12

ALogP

HBA

HBD

86.5

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 18 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cruzipain CHEMBL3563	IC50	8.4	7.8	4.0	2
Unchecked CHEMBL612545	IC50	8.3	6.85	5.0	2
Cathepsin K CHEMBL268	IC50	7.69	7.69	20.4	1
Cathepsin L2 CHEMBL3272	IC50	6.74	6.74	182.0	1
Procathepsin L CHEMBL3837	IC50	6.69	6.69	204.2	1
Papain CHEMBL4779	IC50	6.41	6.41	389.1	1
Tissue-type plasminogen activator CHEMBL1873	IC50	5.89	5.89	1288.2	1
Cathepsin Z CHEMBL4160	IC50	5.5	5.5	3162.3	1
Caspase-6 CHEMBL3308	IC50	5.45	5.45	3548.1	1
Cathepsin S CHEMBL2954	IC50	5.25	5.25	5623.4	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.22	5.22	6000.0	1
Caspase-4 CHEMBL2226	IC50	5.09	5.09	8128.3	1
Caspase-14 CHEMBL5991	IC50	5.04	5.04	9120.1	1
Cathepsin B CHEMBL4072	IC50	5.0	5.0	10000.0	1
Caspase-5 CHEMBL3131	IC50	4.87	4.87	13489.6	1
Pro-cathepsin H CHEMBL2225	IC50	4.79	4.79	16218.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cruzipain	IC50	=	4.0	nM	8.4	Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluor...	19908842
Unchecked	IC50	=	5.0	nM	8.3	Inhibition of recombinant Trypanosoma brucei rhodesain after 5 mins by spectrofl...	19908842
Cathepsin K	IC50	=	20.42	nM	7.69	Inhibition of human Cathepsin K/O2	19908842
Cruzipain	IC50	=	63.0	nM	7.2	Inhibition of Trypanosoma cruzi cruzain after 15 mins	19908842
Cathepsin L2	IC50	=	181.97	nM	6.74	Inhibition of human Cathepsin V	19908842
Procathepsin L	IC50	=	204.17	nM	6.69	Inhibition of human Cathepsin L	19908842
Papain	IC50	=	389.05	nM	6.41	Inhibition of papaya papain	19908842
Tissue-type plasminogen activator	IC50	=	1288.25	nM	5.89	Inhibition of human tPA	19908842
Cathepsin Z	IC50	=	3162.28	nM	5.5	Inhibition of human Cathepsin X/Z	19908842
Caspase-6	IC50	=	3548.13	nM	5.45	Inhibition of human Caspase 6	19908842
Unchecked	IC50	=	4000.0	nM	5.4	Inhibition of recombinant Trypanosoma brucei cathepsin B after 5 mins by spectro...	19908842
Cathepsin S	IC50	=	5623.41	nM	5.25	Inhibition of human Cathepsin S	19908842
Trypanosoma brucei brucei	IC50	=	6000.0	nM	5.22	Antitrypanosomal activity against Trypanosoma brucei brucei 221 infected in huma...	19908842
Caspase-4	IC50	=	8128.31	nM	5.09	Inhibition of human Caspase 4	19908842
Caspase-14	IC50	=	9120.11	nM	5.04	Inhibition of human Caspase 14	19908842
Cathepsin B	IC50	=	10000.0	nM	5.0	Inhibition of human Cathepsin B	19908842
Caspase-5	IC50	=	13489.63	nM	4.87	Inhibition of human Caspase 5	19908842
Pro-cathepsin H	IC50	=	16218.1	nM	4.79	Inhibition of human Cathepsin H	19908842

PubMed	DOI	Target Context	# Activities
19908842	10.1021/jm901069a	Unchecked	2
19908842	10.1021/jm901069a	Cruzipain	2
19908842	10.1021/jm901069a	J774	2
19908842	10.1021/jm901069a	Trypanosoma cruzi	1
19908842	10.1021/jm901069a	Canis familiaris	1
19908842	10.1021/jm901069a	Rattus norvegicus	1
19908842	10.1021/jm901069a	Mus musculus	1
19908842	10.1021/jm901069a	Tissue-type plasminogen activator	1
19908842	10.1021/jm901069a	Cathepsin Z	1
19908842	10.1021/jm901069a	Papain	1
19908842	10.1021/jm901069a	Cathepsin L2	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	Cathepsin B	1
19908842	10.1021/jm901069a	Caspase-14	1
19908842	10.1021/jm901069a	Caspase-6	1
19908842	10.1021/jm901069a	Caspase-5	1
19908842	10.1021/jm901069a	Caspase-4	1

Data from ChEMBL 36 via Core Engine