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Compound Detail

CHEMBL4569370

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Cn1cc(C(c2ccc(Cl)cc2)n2ccnc2)cc1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4569370
Phase Preclinical
Structure Type MOL
InChI Key XNHSKQRFNGHRAM-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
5.83
ALogP
3
HBA
0
HBD
22.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17Cl2N3
MW 382.29
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.89

Activity Summary

IC50 7 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 8.52 8.52 3.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.96 5.96 1100.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.85 5.85 1410.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.7 5.7 2000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.52 5.52 3000.0 1
Leishmania donovani
CHEMBL367
 IC50 5.24 5.24 5700.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.4 4.4 40020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 3.0 nM 8.52 Antiprotozoal activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes infec... 30615444
Cytochrome P450 3A4 IC50 = 1100.0 nM 5.96 Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assa... 30615444
Plasmodium falciparum IC50 = 1410.0 nM 5.85 Antiprotozoal activity against erythrocytic stage of Plasmodium falciparum K1 af... 30615444
Cytochrome P450 1A2 IC50 = 2000.0 nM 5.7 Inhibition of human CYP1A2 in presence of NADPH by luciferase reporter gene assa... 30615444
Cytochrome P450 2D6 IC50 = 3000.0 nM 5.52 Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assa... 30615444
Leishmania donovani IC50 = 5700.0 nM 5.24 Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 axenic amastig... 30615444
Trypanosoma brucei rhodesiense IC50 = 40020.0 nM 4.4 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... 30615444

Literature References

PubMed DOI Target Context # Activities
30615444 10.1021/acs.jmedchem.8b01464 ADMET 4
30615444 10.1021/acs.jmedchem.8b01464 Trypanosoma cruzi 3
30615444 10.1021/acs.jmedchem.8b01464 Unchecked 3
30615444 10.1021/acs.jmedchem.8b01464 Plasmodium falciparum 1
30615444 10.1021/acs.jmedchem.8b01464 Leishmania donovani 1
30615444 10.1021/acs.jmedchem.8b01464 Trypanosoma brucei rhodesiense 1
30615444 10.1021/acs.jmedchem.8b01464 L6 1
30615444 10.1021/acs.jmedchem.8b01464 Cytochrome P450 3A4 1
30615444 10.1021/acs.jmedchem.8b01464 Cytochrome P450 1A2 1
30615444 10.1021/acs.jmedchem.8b01464 Cytochrome P450 2D6 1
30615444 10.1021/acs.jmedchem.8b01464 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine