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Compound Detail

CHEMBL587022

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Cl.Oc1ccccc1CNCC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL587022
Phase Preclinical
Structure Type MOL
InChI Key IOOTWDYHCUBPTO-UHFFFAOYSA-N
Parent Compound CHEMBL533946
Active Moiety CHEMBL533946
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
3.70
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.87
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 C18H26ClNO
MW 307.86
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.15

Activity Summary

IC50 12 meas. best 7.2
EC50 2 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.17 7.91 6.8 2
Plasmodium falciparum
CHEMBL364
 IC50 7.2 6.904 63.0 5
Unchecked
CHEMBL612545
 IC50 5.0 4.8775 10000.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.8 4.8 16000.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.8 4.8 15653.6 1
Leishmania infantum
CHEMBL612848
 IC50 4.76 4.76 17281.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 6.8 nM 8.17 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 22.6 nM 7.65 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 63.0 nM 7.2 MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 104.0 nM 6.98 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Plasmodium falciparum IC50 = 121.0 nM 6.92 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Plasmodium falciparum IC50 = 136.0 nM 6.87 MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 283.1 nM 6.55 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 = 13070.0 nM 4.88 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 14720.0 nM 4.83 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 15653.58 nM 4.8 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 16000.0 nM 4.8 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 15900.0 nM 4.8 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 17280.96 nM 4.76 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) 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/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
- 10.6019/CHEMBL3433997 Hexose transporter 1 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/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine