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

CHEMBL67535

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
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67535
Phase Preclinical
Structure Type MOL
InChI Key ZHOKHSGWBNPFQU-GONBZBRSSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
1.65
ALogP
8
HBA
6
HBD
186.7
PSA (Ų)
0.15
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O6
MW 448.44
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.15

Activity Summary

IC50 14 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.4 5.8 400.0 3
Plasmodium falciparum
CHEMBL364
 IC50 5.8 5.6429 1584.9 7
Dynamin-1
CHEMBL4958
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.52 5.26 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 400.0 nM 6.4 Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exo... 8960549
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Dynamin-1 IC50 = 1700.0 nM 5.77 Inhibitory activity against dynamin1 GTPase expressed in sheep brain 16302817
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of sheep brain dynamin 1 by malachite green GTPase assay 20426422
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Human immunodeficiency virus type 1 integrase IC50 = 3000.0 nM 5.52 Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer 10841789
Epidermal growth factor receptor IC50 = 3000.0 nM 5.52 Antiproliferative activity determined by measuring the ability to block [3H]- th... 8960549
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Epidermal growth factor receptor IC50 = 3300.0 nM 5.48 Inhibitory activity of compound against Epidermal growth factor receptor autopho... 8960549
Human immunodeficiency virus type 1 integrase IC50 = 10000.0 nM 5.0 Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing 10841789

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
8960549 10.1021/jm960225d Epidermal growth factor receptor 3
10841789 10.1021/jm990322h Human immunodeficiency virus type 1 integrase 2
16302817 10.1021/jm040208l Dynamin-1 1
20426422 10.1021/jm100119c Unchecked 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine