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Compound Detail

CHEMBL319952

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O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319952
Phase Preclinical
Structure Type MOL
InChI Key DMYOHQBLOZMDLP-UHFFFAOYSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.73
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO3
MW 367.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.68

Activity Summary

IC50 11 meas. best 6.22
EC50 5 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.84 6.45 144.0 4
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.22 6.22 599.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 6.22 6.22 602.6 1
CCRF-CEM/VCR-1000
CHEMBL614540
 IC50 6.17 6.17 680.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.96 5.96 1093.0 1
Unchecked
CHEMBL612545
 IC50 5.34 5.175 4520.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.33 5.33 4700.7 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.79 4.79 16112.4 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.77 4.77 16900.0 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 = 144.0 nM 6.84 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 182.0 nM 6.74 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
ATP-dependent translocase ABCB1 EC50 = 599.0 nM 6.22 Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin... 17352460
ATP-dependent translocase ABCB1 IC50 = 602.56 nM 6.22 Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VC... 22452412
Plasmodium falciparum EC50 = 676.5 nM 6.17 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
CCRF-CEM/VCR-1000 IC50 = 680.0 nM 6.17 In vitro multi drug resistance (MDR) reversal inhibitory activity against CCRF-C... 14584949
Plasmodium falciparum EC50 = 881.0 nM 6.05 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 1093.0 nM 5.96 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 4520.0 nM 5.34 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 4700.7 nM 5.33 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 5690.0 nM 5.25 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 7260.0 nM 5.14 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 10650.0 nM 4.97 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 16112.42 nM 4.79 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma cruzi IC50 = 16899.95 nM 4.77 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
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
7629817 10.1021/jm00014a031 CCRF-CEM 5
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
8941391 10.1021/jm960384x CCRF-CEM 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
14584949 10.1021/jm030876r No relevant target 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
17352460 10.1021/jm060604z ATP-dependent translocase ABCB1 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine