Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL602413

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602413
Phase Preclinical
Structure Type MOL
InChI Key RHZLKBRFIAZMTN-UHFFFAOYSA-N
10
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.39
ALogP
5
HBA
3
HBD
70.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O
MW 308.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.55

Activity Summary

IC50 17 meas. best 6.73
EC50 3 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.97 6.7 107.7 3
Plasmodium falciparum
CHEMBL364
 IC50 6.73 6.502 186.0 5
Unchecked
CHEMBL612545
 IC50 5.66 5.4 2200.0 4
Leishmania infantum
CHEMBL612848
 IC50 5.6 5.6 2519.8 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.52 5.52 2991.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.42 5.42 3826.9 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.3 5.3 5012.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.23 5.23 5831.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.17 5.17 6745.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.08 5.08 8220.4 1
MRC5
CHEMBL614181
 IC50 4.94 4.94 11372.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 107.7 nM 6.97 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 174.7 nM 6.76 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 186.0 nM 6.73 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Plasmodium falciparum IC50 = 219.0 nM 6.66 MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 238.0 nM 6.62 MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 325.0 nM 6.49 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Plasmodium falciparum EC50 = 428.0 nM 6.37 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 986.6 nM 6.01 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 2200.0 nM 5.66 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 2519.84 nM 5.6 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma cruzi IC50 = 2991.04 nM 5.52 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 3630.0 nM 5.44 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 3826.88 nM 5.42 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 5000.0 nM 5.3 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 5012.0 nM 5.3 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Glucose transporter IC50 = 5831.0 nM 5.23 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 6360.0 nM 5.2 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Hexose transporter 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Trypanosoma brucei brucei IC50 = 8220.44 nM 5.08 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
MRC5 IC50 = 11372.38 nM 4.94 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

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/CHEMBL3301550 Plasmodium falciparum 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine