Compound Detail

CHEMBL4129161

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(F)c(F)c3)o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4129161
Phase	Preclinical
Structure Type	MOL
InChI Key	AZQFCMJDNRLROF-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

540.4

MW (Da)

6.36

ALogP

HBA

HBD

85.8

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 8.77

EC50 2 meas. best 8.8

IC50 1 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	EC50	8.8	8.66	1.6	2
Putative lanosterol 14-alpha-demethylase CHEMBL4295531	Kd	8.77	8.77	1.7	1
Unchecked CHEMBL612545	Kd	8.52	8.52	3.0	1
Sterol 14-alpha demethylase CHEMBL1075110	Kd	8.38	8.38	4.2	1
Lanosterol 14-alpha demethylase CHEMBL1780	Kd	7.89	7.89	13.0	1
Lanosterol 14-alpha demethylase CHEMBL3390824	Kd	7.24	7.24	57.0	1
Unchecked CHEMBL612545	IC50	5.89	5.89	1280.0	1

Parameter	Value	Units	Species
CL	7.53	mL.min-1.kg-1	Homo sapiens
CL	5.54	mL.min-1.kg-1	Homo sapiens
CL	31.0	mL.min-1.kg-1	Rattus norvegicus
CL	21.0	mL.min-1.kg-1	Rattus norvegicus
CL	55.0	mL.min-1.kg-1	Mus musculus
CL	34.0	mL.min-1.kg-1	Mus musculus
CL	7.53	mL.min-1.kg-1	Homo sapiens
CL	5.54	mL.min-1.kg-1	Homo sapiens
CL	30.9	mL.min-1.kg-1	Rattus norvegicus
CL	21.4	mL.min-1.kg-1	Rattus norvegicus
CL	55.8	mL.min-1.kg-1	Mus musculus
CL	34.5	mL.min-1.kg-1	Mus musculus
Cmax	38000.0	nM	Mus musculus
T1/2	2.767	hr	Homo sapiens
T1/2	1.517	hr	Rattus norvegicus
T1/2	1.633	hr	Mus musculus
T1/2	2.767	hr	Homo sapiens
T1/2	1.517	hr	Rattus norvegicus
T1/2	1.633	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	EC50	=	1.6	nM	8.8	Antiparasitic activity against GFP-expressing Trypanosoma cruzi Tulahuen amastig...	30451500
Putative lanosterol 14-alpha-demethylase	Kd	=	1.7	nM	8.77	Binding affinity to Leishmania infantum CYP51 expressed in Escherichia coli	30451500
Trypanosoma cruzi	EC50	=	3.0	nM	8.52	Antiparasitic activity against GFP-expressing Trypanosoma cruzi Y amastigote for...	30451500
Unchecked	Kd	=	3.0	nM	8.52	Binding affinity to Naegleria fowleri CYP51 expressed in Escherichia coli HMS-17...	34842434
Sterol 14-alpha demethylase	Kd	=	4.2	nM	8.38	Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli	30451500
Lanosterol 14-alpha demethylase	Kd	=	13.0	nM	7.89	Binding affinity to Candida albicans CYP51 by spectral titration method	29894182
Lanosterol 14-alpha demethylase	Kd	=	57.0	nM	7.24	Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method	29894182
Unchecked	IC50	=	1280.0	nM	5.89	Inhibition of Naegleria fowleri CYP51 catalytic activity using [3-3H]sterol subs...	34842434

PubMed	DOI	Target Context	# Activities
30451500	10.1021/acs.jmedchem.8b01671	ADMET	17
30451500	10.1021/acs.jmedchem.8b01671	Mus musculus	14
29894182	10.1021/acs.jmedchem.8b00641	ADMET	9
29894182	10.1021/acs.jmedchem.8b00641	Lanosterol 14-alpha demethylase	5
29894182	10.1021/acs.jmedchem.8b00641	Aspergillus fumigatus	3
30451500	10.1021/acs.jmedchem.8b01671	Putative lanosterol 14-alpha-demethylase	2
30451500	10.1021/acs.jmedchem.8b01671	Sterol 14-alpha demethylase	2
30451500	10.1021/acs.jmedchem.8b01671	Trypanosoma cruzi	2
34842434	10.1021/acs.jmedchem.1c01710	Unchecked	2
29894182	10.1021/acs.jmedchem.8b00641	No relevant target	1
29894182	10.1021/acs.jmedchem.8b00641	Unchecked	1
30451500	10.1021/acs.jmedchem.8b01671	Lanosterol 14-alpha-demethylase	1
30451500	10.1021/acs.jmedchem.8b01671	No relevant target	1
31663733	10.1021/acs.jmedchem.9b01485	Unchecked	1

Data from ChEMBL 36 via Core Engine