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Compound Detail

CHEMBL1437888

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COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCN(C)C)c(=N)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1437888
Phase Preclinical
Structure Type MOL
InChI Key TVZWPPUCJIAREL-UHFFFAOYSA-N
12
Targets
26
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
4.76
ALogP
6
HBA
1
HBD
63.4
PSA (Ų)
0.41
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 C27H28N4O2
MW 440.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.70

Activity Summary

IC50 18 meas. best 7.48
EC50 8 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.48 6.688 33.0 5
Plasmodium falciparum
CHEMBL364
 IC50 6.74 6.395 182.7 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.65 6.65 222.7 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.59 6.59 259.1 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.0 6.0 1011.1 1
Leishmania infantum
CHEMBL612848
 IC50 5.99 5.99 1014.2 1
Plasmodium falciparum
CHEMBL364
 EC50 5.91 5.91 1230.0 1
BJ
CHEMBL614358
 EC50 5.54 5.33 2860.0 4
Plasmodium berghei
CHEMBL612653
 IC50 5.46 5.46 3494.0 1
MRC5
CHEMBL614181
 IC50 5.46 5.46 3494.0 1
Unchecked
CHEMBL612545
 EC50 5.35 5.2 4430.0 3
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.17 5.17 6745.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.17 5.17 6745.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 33.0 nM 7.48 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 52.0 nM 7.28 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 58.88 nM 7.23 MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::... -
Plasmodium falciparum IC50 = 182.7 nM 6.74 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Trypanosoma brucei rhodesiense IC50 = 222.72 nM 6.65 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 259.05 nM 6.59 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Plasmodium falciparum IC50 = 443.2 nM 6.35 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum IC50 = 473.1 nM 6.33 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Unchecked IC50 = 490.0 nM 6.31 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 696.44 nM 6.16 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Trypanosoma cruzi IC50 = 1011.06 nM 6.0 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Leishmania infantum IC50 = 1014.25 nM 5.99 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Plasmodium falciparum EC50 = 1230.0 nM 5.91 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
BJ EC50 = 2860.0 nM 5.54 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
MRC5 IC50 = 3494.0 nM 5.46 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Plasmodium berghei IC50 = 3494.0 nM 5.46 MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before... -
BJ EC50 = 4182.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 4430.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5070.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 6820.0 nM 5.17 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -

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/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301451 Plasmodium falciparum 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 2
- 10.6019/CHEMBL3301451 Plasmodium berghei 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine