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CHEMBL10835

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O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10835
Phase Preclinical
Structure Type MOL
InChI Key ZDPIZPXVHVYTOK-UHFFFAOYSA-N
13
Targets
28
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

350.0
MW (Da)
5.94
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.69
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8Cl4N2O
MW 350.03
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.34

Activity Summary

IC50 24 meas. best 7.55
EC50 4 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 7.55 7.55 28.1 1
Unchecked
CHEMBL612545
 IC50 6.68 5.9375 210.0 4
Epoxide hydrolase 1
CHEMBL1968
 IC50 6.58 6.58 260.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.34 6.0425 460.0 4
Epoxide hydrolase 1
CHEMBL1075293
 IC50 6.16 6.16 700.0 1
Schistosoma mansoni
CHEMBL612893
 IC50 6.1 5.8433 800.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 5.81 1000.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.69 5.55 2024.1 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.66 5.66 2166.5 1
Schistosoma japonicum
CHEMBL612644
 IC50 5.66 5.51 2200.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.6 5.6 2499.1 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.42 5.42 3815.4 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.4 5.4 3970.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.98 4.98 10556.1 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 4400.0 nM Mus musculus
T1/2 4.7 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 28.1 nM 7.55 Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substra... 22522007
Unchecked IC50 = 210.0 nM 6.68 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Epoxide hydrolase 1 IC50 = 260.0 nM 6.58 Activity Assay: The invention also provide methods for assaying for epoxide hydr... -
Plasmodium falciparum EC50 = 460.0 nM 6.34 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked IC50 = 590.0 nM 6.23 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Epoxide hydrolase 1 IC50 = 700.0 nM 6.16 Activity Assay: The invention also provide methods for assaying for epoxide hydr... -
Schistosoma mansoni IC50 = 800.0 nM 6.1 Antischistosomal activity against Schistosoma mansoni Liberian cercariae measure... 29317164
Schistosoma mansoni IC50 = 800.0 nM 6.1 Antischistosomal activity against Schistosoma mansoni Puerto-Rican incubated for... 33479649
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Antiproliferative activity against human CRL2813 cells after 5 days by SRB assay 22153346
Plasmodium falciparum EC50 = 1028.0 nM 5.99 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 1160.0 nM 5.94 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 1260.0 nM 5.9 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 2024.14 nM 5.69 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Schistosoma japonicum IC50 = 2200.0 nM 5.66 Antischistosomal activity against adult stage of Schistosoma japonicum after 72 ... 26856921
Schistosoma japonicum IC50 = 2200.0 nM 5.66 Antischistosomal activity against adult Schistosoma japonicum 33479649
Trypanosoma brucei rhodesiense IC50 = 2166.53 nM 5.66 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
NON-PROTEIN TARGET IC50 = 2400.0 nM 5.62 Antiproliferative activity against human CRL2351 cells after 5 days by SRB assay 22153346
Trypanosoma brucei brucei IC50 = 2499.13 nM 5.6 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 2950.0 nM 5.53 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 3815.36 nM 5.42 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
26856921 10.1016/j.bmcl.2016.01.075 Schistosoma japonicum 4
30523084 10.1126/science.aat9446 Plasmodium berghei 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
22153346 10.1016/j.bmcl.2011.10.126 NON-PROTEIN TARGET 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
33479649 10.1039/D0MD00062K Schistosoma mansoni 3
29317164 10.1016/j.bmcl.2017.12.064 Schistosoma mansoni 3
29317164 10.1016/j.bmcl.2017.12.064 Mus musculus 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine