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Compound Detail

CHEMBL524930

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Oc1ccccc1CN1CCC2(CCCN(Cc3ccccc3F)C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524930
Phase Preclinical
Structure Type MOL
InChI Key IGCYDMHHQHPMEJ-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
4.02
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27FN2O
MW 354.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.83

Activity Summary

IC50 9 meas. best 7.0
EC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 5.82 100.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.57 6.415 268.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.19 6.19 646.7 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.85 4.85 14026.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.83 4.83 14788.1 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.8 4.8 15775.3 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
Unchecked IC50 = 100.0 nM 7.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 268.0 nM 6.57 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 548.0 nM 6.26 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 646.7 nM 6.19 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 730.0 nM 6.14 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 5060.0 nM 5.3 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 14026.92 nM 4.85 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 14350.0 nM 4.84 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 14788.09 nM 4.83 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 15775.26 nM 4.8 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 16000.0 nM 4.8 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) 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
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
20485427 10.1038/nature09107 Unchecked 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
20485427 10.1038/nature09107 HepG2 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1

Data from ChEMBL 36 via Core Engine