Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4468270

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Clc1ccc(-c2cc(C(c3ccc(Cl)cc3)n3ccnc3)c[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468270
Phase Preclinical
Structure Type MOL
InChI Key SKXFVZOXNMCOSN-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

368.3
MW (Da)
5.82
ALogP
2
HBA
1
HBD
33.6
PSA (Ų)
0.48
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 C20H15Cl2N3
MW 368.27
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 7 meas. best 8.52
Kd 1 meas. best 5.26

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 1A2
CHEMBL3356
 IC50 6.4 6.4 400.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.11 6.11 780.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.85 5.85 1400.0 1
Leishmania donovani
CHEMBL367
 IC50 5.52 5.52 3010.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.4 5.4 4000.0 1
Sterol 14-alpha demethylase
CHEMBL1075110
 Kd 5.26 5.26 5500.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.13 5.13 7390.0 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 1A2 IC50 = 400.0 nM 6.4 Inhibition of human CYP1A2 in presence of NADPH by luciferase reporter gene assa... 30615444
Plasmodium falciparum IC50 = 780.0 nM 6.11 Antiprotozoal activity against erythrocytic stage of Plasmodium falciparum K1 af... 30615444
Cytochrome P450 3A4 IC50 = 1400.0 nM 5.85 Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assa... 30615444
Leishmania donovani IC50 = 3010.0 nM 5.52 Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 axenic amastig... 30615444
Cytochrome P450 2D6 IC50 = 4000.0 nM 5.4 Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assa... 30615444
Sterol 14-alpha demethylase Kd = 5500.0 nM 5.26 Binding affinity to Trypanosoma cruzi CYP51 by UV-vis spectrophotometry 30615444
Trypanosoma brucei rhodesiense IC50 = 7390.0 nM 5.13 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