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Compound Detail

CHEMBL1236677

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O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1236677
Phase Preclinical
Structure Type MOL
InChI Key CJPLMXOWZZCYHJ-QHCPKHFHSA-N
6
Targets
15
Activities
3
Assay Types
9
PK Parameters
14
Publications
0
Known Names

Molecular Properties

504.4
MW (Da)
6.08
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19Cl2N5O2
MW 504.38
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 6.6
Kd 5 meas. best 8.7
EC50 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 8.89 8.645 1.3 2
Putative lanosterol 14-alpha-demethylase
CHEMBL4295531
 Kd 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 Kd 8.3 8.3 5.0 1
Sterol 14-alpha demethylase
CHEMBL1075110
 Kd 8.08 8.08 8.3 1
Lanosterol 14-alpha demethylase
CHEMBL3390824
 Kd 6.69 6.69 203.0 1
Lanosterol 14-alpha demethylase
CHEMBL1780
 IC50 6.6 6.6 250.0 1
Lanosterol 14-alpha demethylase
CHEMBL3390824
 IC50 6.6 6.6 250.0 1
Lanosterol 14-alpha demethylase
CHEMBL1780
 Kd 6.54 6.54 290.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.05 5.505 900.0 2
Unchecked
CHEMBL612545
 IC50 5.25 5.0775 5600.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 8.31 mL.min-1.kg-1 Homo sapiens
CL 5.95 mL.min-1.kg-1 Homo sapiens
CL 26.4 mL.min-1.kg-1 Rattus norvegicus
CL 19.2 mL.min-1.kg-1 Rattus norvegicus
CL 87.0 mL.min-1.kg-1 Mus musculus
CL 44.0 mL.min-1.kg-1 Mus musculus
T1/2 2.5 hr Homo sapiens
T1/2 1.767 hr Rattus norvegicus
T1/2 1.033 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 1.3 nM 8.89 Antiparasitic activity against GFP-expressing Trypanosoma cruzi Tulahuen amastig... 30451500
Putative lanosterol 14-alpha-demethylase Kd = 2.0 nM 8.7 Binding affinity to Leishmania infantum CYP51 expressed in Escherichia coli 30451500
Trypanosoma cruzi EC50 = 4.0 nM 8.4 Antiparasitic activity against GFP-expressing Trypanosoma cruzi Y amastigote for... 30451500
Unchecked Kd = 5.0 nM 8.3 Binding affinity to Naegleria fowleri CYP51 expressed in Escherichia coli HMS-17... 34842434
Sterol 14-alpha demethylase Kd = 8.3 nM 8.08 Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli 30451500
Lanosterol 14-alpha demethylase Kd = 203.0 nM 6.69 Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method 29894182
Lanosterol 14-alpha demethylase IC50 = 250.0 nM 6.6 Inhibition of Candida albicans CYP51 assessed as reduction in [3-3H]lanosterol 1... 29894182
Lanosterol 14-alpha demethylase IC50 = 250.0 nM 6.6 Inhibition of Aspergillus fumigatus CYP51 assessed as reduction in [3-3H]eburico... 29894182
Lanosterol 14-alpha demethylase Kd = 290.0 nM 6.54 Binding affinity to Candida albicans CYP51 by spectral titration method 29894182
Trypanosoma cruzi IC50 = 900.0 nM 6.05 Antitrypanosomal activity against Trypanosoma cruzi Y strain amastigotes incubat... 32818869
Unchecked IC50 = 5600.0 nM 5.25 Irreversible inhibitor of Trigo-noscuta cruzi CYP51 34842434
Unchecked IC50 = 5600.0 nM 5.25 Irreversible inhibitor of Typho-chrestus brucei CYP51 34842434
Unchecked IC50 = 5630.0 nM 5.25 Inhibition of Naegleria fowleri CYP51 catalytic activity using [3-3H]sterol subs... 34842434
Trypanosoma cruzi IC50 = 11000.0 nM 4.96 Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes 32818869
Unchecked IC50 = 27300.0 nM 4.56 Catalytic inhibition of Acanthamoeba castellanii CYP51 expressed in Escherichia ... 38683753

Literature References

PubMed DOI Target Context # Activities
29894182 10.1021/acs.jmedchem.8b00641 ADMET 9
29894182 10.1021/acs.jmedchem.8b00641 Lanosterol 14-alpha demethylase 6
29894182 10.1021/acs.jmedchem.8b00641 Aspergillus fumigatus 4
34842434 10.1021/acs.jmedchem.1c01710 Unchecked 4
30451500 10.1021/acs.jmedchem.8b01671 Trypanosoma cruzi 2
32818869 10.1016/j.ejmech.2020.112692 Trypanosoma cruzi 2
26549870 10.1016/j.bmc.2015.10.048 Leishmania 1
29894182 10.1021/acs.jmedchem.8b00641 No relevant target 1
30451500 10.1021/acs.jmedchem.8b01671 Sterol 14-alpha demethylase 1
30451500 10.1021/acs.jmedchem.8b01671 Putative lanosterol 14-alpha-demethylase 1
30451500 10.1021/acs.jmedchem.8b01671 No relevant target 1
38683753 10.1021/acs.jmedchem.4c00303 Acanthamoeba castellanii 1
38683753 10.1021/acs.jmedchem.4c00303 Acanthamoeba polyphaga 1
38683753 10.1021/acs.jmedchem.4c00303 Unchecked 1

Data from ChEMBL 36 via Core Engine