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Compound Detail

CHEMBL581240

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CCN(Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL581240
Phase Preclinical
Structure Type MOL
InChI Key ZXCVEHRYSFGRQC-UHFFFAOYSA-N
Parent Compound CHEMBL525133
Active Moiety CHEMBL525133
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
4.64
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29BrN2O5
MW 493.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.38

Activity Summary

IC50 9 meas. best 6.22
EC50 2 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.73 6.465 187.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.22 6.22 603.2 1
Unchecked
CHEMBL612545
 IC50 5.52 5.0375 3030.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.96 4.96 10886.3 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.94 4.94 11372.4 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.93 4.93 11848.8 1
Leishmania infantum
CHEMBL612848
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 187.0 nM 6.73 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 603.2 nM 6.22 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 625.0 nM 6.2 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 3030.0 nM 5.52 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 6510.0 nM 5.19 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 10886.32 nM 4.96 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 11372.38 nM 4.94 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma cruzi IC50 = 11848.78 nM 4.93 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Leishmania infantum IC50 = 16000.0 nM 4.8 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 18220.0 nM 4.74 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 20160.0 nM 4.7 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
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 MRC5 1
20485427 10.1038/nature09107 Unchecked 1

Data from ChEMBL 36 via Core Engine