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

CHEMBL587410

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
COc1ccc(Br)cc1C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL587410
Phase Preclinical
Structure Type MOL
InChI Key DBMWJGNXJQSAFH-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

510.4
MW (Da)
7.68
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H24BrNO2
MW 510.43
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.18

Activity Summary

IC50 7 meas. best 6.15
EC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.75 6.575 180.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.15 6.13 710.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.97 5.97 1062.1 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.95 5.95 1120.5 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.39 5.39 4057.0 1
Unchecked
CHEMBL612545
 IC50 4.88 4.82 13070.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 180.0 nM 6.75 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 400.0 nM 6.4 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 710.0 nM 6.15 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Plasmodium falciparum IC50 = 783.0 nM 6.11 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Trypanosoma brucei rhodesiense IC50 = 1062.13 nM 5.97 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma cruzi IC50 = 1120.53 nM 5.95 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei brucei IC50 = 4056.99 nM 5.39 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 13070.0 nM 4.88 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 17270.0 nM 4.76 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

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/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301550 Plasmodium falciparum 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
31284086 10.1016/j.ejmech.2019.06.062 Unchecked 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine