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Compound Detail

CHEMBL3233348

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NCCCNc1nc2ccccc2c2[nH]c3ccccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233348
Phase Preclinical
Structure Type MOL
InChI Key UZSFSIFJNVMYBV-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.63
ALogP
3
HBA
3
HBD
66.7
PSA (Ų)
0.50
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 C18H18N4
MW 290.37
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.36

Activity Summary

IC50 12 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.86 7.47 13.7 4
MV4-11
CHEMBL613835
 IC50 6.92 6.92 120.0 1
A549
CHEMBL392
 IC50 6.77 6.77 170.0 1
HCT-116
CHEMBL394
 IC50 6.58 6.58 260.0 1
L6
CHEMBL614793
 IC50 6.2 6.2 626.8 2
BALB/3T3
CHEMBL613876
 IC50 5.98 5.98 1050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 13.7 nM 7.86 Antimalarial activity against erythrocytic stage of chloroquine-sensitive Plasmo... 24721829
Plasmodium falciparum IC50 = 13.7 nM 7.86 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54 -
Plasmodium falciparum IC50 = 82.7 nM 7.08 Antimalarial activity against erythrocytic stage of chloroquine/pyrimethamine-re... 24721829
Plasmodium falciparum IC50 = 82.7 nM 7.08 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 -
MV4-11 IC50 = 120.0 nM 6.92 Cytotoxicity against human MV4-11 cells assessed as cell viability after 72 hrs ... 24686018
A549 IC50 = 170.0 nM 6.77 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 24686018
HCT-116 IC50 = 260.0 nM 6.58 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 24686018
L6 IC50 = 626.8 nM 6.2 Cytotoxicity against rat L6 cells after 70 hrs by Alamar Blue assay 24721829
L6 IC50 = 626.8 nM 6.2 Cytotoxicity against rat L6 cells -
BALB/3T3 IC50 = 1050.0 nM 5.98 Cytotoxicity against mouse BALB/3T3 cells assessed as cell viability after 72 hr... 24686018

Literature References

PubMed DOI Target Context # Activities
24721829 10.1016/j.bmc.2014.03.030 Unchecked 4
- 10.1039/C4MD00091A Plasmodium falciparum 3
24721829 10.1016/j.bmc.2014.03.030 Plasmodium falciparum 2
- 10.1039/C4MD00091A Unchecked 2
24686018 10.1016/j.ejmech.2014.03.038 MV4-11 1
24686018 10.1016/j.ejmech.2014.03.038 BALB/3T3 1
24686018 10.1016/j.ejmech.2014.03.038 A549 1
24686018 10.1016/j.ejmech.2014.03.038 HCT-116 1
24721829 10.1016/j.bmc.2014.03.030 L6 1
- 10.1039/C4MD00091A L6 1
- 10.1039/C4MD00091A Heme 1

Data from ChEMBL 36 via Core Engine