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

CHEMBL2058009

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
Cn1c2nc3ccccc3c-2c(NCCCN)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058009
Phase Preclinical
Structure Type MOL
InChI Key FZFFUHFHFGISQD-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.59
ALogP
4
HBA
2
HBD
55.9
PSA (Ų)
0.57
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 C19H20N4
MW 304.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.48

Activity Summary

IC50 13 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.53 7.188 29.6 5
MV4-11
CHEMBL613835
 IC50 7.18 7.18 66.0 1
A549
CHEMBL392
 IC50 6.69 6.69 205.0 1
L6
CHEMBL614793
 IC50 6.55 6.55 279.0 4
HCT-116
CHEMBL394
 IC50 6.52 6.52 302.0 1
BALB/3T3
CHEMBL613876
 IC50 6.05 6.05 884.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 29.6 nM 7.53 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 23360309
MV4-11 IC50 = 66.0 nM 7.18 Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay 22748378
Plasmodium falciparum IC50 = 78.0 nM 7.11 Antimalarial activity against Plasmodium falciparum NF54 assessed as parasite gr... 34710743
Plasmodium falciparum IC50 = 78.8 nM 7.1 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... 23360309
Plasmodium falciparum IC50 = 78.8 nM 7.1 Antimalarial activity against chloroquine-sensitive erythrocytic stage of Plasmo... 23685569
Plasmodium falciparum IC50 = 78.8 nM 7.1 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54 -
A549 IC50 = 205.0 nM 6.69 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 22748378
L6 IC50 = 279.2 nM 6.55 Toxicity against rat L6 cells after 72 hrs by Alamar blue assay 23360309
L6 IC50 = 279.0 nM 6.55 Cytotoxicity against rat L6 cells assessed as growth inhibition after 70 hrs by ... 23685569
L6 IC50 = 279.2 nM 6.55 Cytotoxicity against rat L6 cells -
L6 IC50 = 279.0 nM 6.55 Cytotoxicity against rat L6 cells assessed as cell growth inhibition 34710743
HCT-116 IC50 = 302.0 nM 6.52 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 22748378
BALB/3T3 IC50 = 884.0 nM 6.05 Antiproliferative activity against mouse BALB/3T3 cells after 72 hrs by SRB assa... 22748378

Literature References

PubMed DOI Target Context # Activities
22748378 10.1016/j.bmc.2012.05.054 BALB/3T3 3
23360309 10.1021/jm300887b Plasmodium falciparum 3
23360309 10.1021/jm300887b Unchecked 2
- 10.1039/C4MD00091A Plasmodium falciparum 2
23685569 10.1016/j.ejmech.2013.03.072 L6 1
34710743 10.1016/j.ejmech.2021.113938 L6 1
34710743 10.1016/j.ejmech.2021.113938 ADMET 1
34710743 10.1016/j.ejmech.2021.113938 Plasmodium falciparum 1
- 10.1039/C4MD00091A Heme 1
- 10.1039/C4MD00091A Unchecked 1
- 10.1039/C4MD00091A L6 1
23685569 10.1016/j.ejmech.2013.03.072 Plasmodium falciparum 1
22748378 10.1016/j.bmc.2012.05.054 MV4-11 1
23685569 10.1016/j.ejmech.2013.03.072 Unchecked 1
23360309 10.1021/jm300887b L6 1
22748378 10.1016/j.bmc.2012.05.054 HCT-116 1
22748378 10.1016/j.bmc.2012.05.054 A549 1

Data from ChEMBL 36 via Core Engine