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

CHEMBL21808

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(-c2cc(NCCN(C)C)c3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21808
Phase Preclinical
Structure Type MOL
InChI Key DEUWWPYHIOKTRQ-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
4.18
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.77
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 C20H23N3
MW 305.43
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.30

Activity Summary

IC50 7 meas. best 5.87
EC50 4 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.91 7.91 12.3 2
WEHI
CHEMBL612804
 EC50 7.91 7.91 12.3 1
HT-29
CHEMBL384
 IC50 5.87 5.87 1350.0 1
HepG2
CHEMBL395
 IC50 5.69 5.69 2060.0 1
NCI-H460
CHEMBL396
 IC50 5.45 5.33 3520.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.35 5.35 4470.0 1
SGC-7901
CHEMBL614909
 IC50 5.31 5.31 4920.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.69 4.69 20600.0 1
HUVEC
CHEMBL613979
 IC50 4.52 4.52 30300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 12.3 nM 7.91 Concentration required for half-maximal inhibition of CpG-ODN effect on thymidin... 10406648
NON-PROTEIN TARGET EC50 = 12.3 nM 7.91 Ability to reverse action of CpG-ODN on WEHI 231 murine B-cell lymphoma cells 12646034
WEHI EC50 = 12.3 nM 7.91 Inhibition of CpG-oligodeoxynucleotides-induced immunostimulation in mouse WEHI ... 17049254
HT-29 IC50 = 1350.0 nM 5.87 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22727449
HepG2 IC50 = 2060.0 nM 5.69 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 22727449
NCI-H460 IC50 = 3520.0 nM 5.45 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 22727449
Human immunodeficiency virus 1 EC50 = 4470.0 nM 5.35 In vitro antiviral activity in Phytohemagglutininin stimulated human PBM cells i... 2033597
SGC-7901 IC50 = 4920.0 nM 5.31 Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay 22727449
NCI-H460 IC50 = 6100.0 nM 5.21 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 20554355
NON-PROTEIN TARGET IC50 = 20600.0 nM 4.69 Cytotoxicity against human GLC82 cells after 48 hrs by MTT assay 20554355
HUVEC IC50 = 30300.0 nM 4.52 Cytotoxicity against HUVEC cells after 48 hrs by MTT assay 20554355

Literature References

PubMed DOI Target Context # Activities
20554355 10.1016/j.ejmech.2010.05.043 HUVEC 6
20554355 10.1016/j.ejmech.2010.05.043 NON-PROTEIN TARGET 2
10406648 10.1016/s0960-894x(99)00291-7 NON-PROTEIN TARGET 1
12646034 10.1021/jm020374y NON-PROTEIN TARGET 1
2033597 10.1021/jm00109a031 Human immunodeficiency virus 1 1
2033597 10.1021/jm00109a031 ADMET 1
17049254 10.1016/j.bmc.2006.09.059 WEHI 1
20554355 10.1016/j.ejmech.2010.05.043 NCI-H460 1
22727449 10.1016/j.ejmech.2012.05.039 NCI-H460 1
22727449 10.1016/j.ejmech.2012.05.039 HT-29 1
22727449 10.1016/j.ejmech.2012.05.039 HepG2 1
22727449 10.1016/j.ejmech.2012.05.039 SGC-7901 1

Data from ChEMBL 36 via Core Engine