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Compound Detail

CHEMBL530978

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O=c1nc(C=Cc2ccc(Br)cc2)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL530978
Phase Preclinical
Structure Type MOL
InChI Key MIWSMVFRSRGVDM-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

328.2
MW (Da)
4.12
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10BrNO2
MW 328.17
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.44

Activity Summary

IC50 11 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium-dependent protein kinase 4
CHEMBL2169725
 IC50 6.16 6.16 700.0 1
MRC5
CHEMBL614181
 IC50 5.4 5.4 4000.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.39 5.39 4057.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.38 5.38 4170.6 1
Plasmodium falciparum
CHEMBL364
 IC50 5.23 5.23 5930.0 1
Unchecked
CHEMBL612545
 IC50 5.0 4.8825 10000.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.8 4.8 16000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.79 4.79 16114.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium-dependent protein kinase 4 IC50 = 700.0 nM 6.16 MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 p... -
MRC5 IC50 = 4000.0 nM 5.4 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Leishmania infantum IC50 = 4056.99 nM 5.39 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma cruzi IC50 = 4170.56 nM 5.38 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Plasmodium falciparum IC50 = 5930.0 nM 5.23 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 10000.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 13630.0 nM 4.87 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 14350.0 nM 4.84 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 15320.0 nM 4.82 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 16000.0 nM 4.8 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 16114.74 nM 4.79 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2363022 Schistosoma mansoni 9
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine