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

CHEMBL138623

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
CCN(CC)Cc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138623
Phase Preclinical
Structure Type MOL
InChI Key QPUCYHAMXCCZFO-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

339.9
MW (Da)
5.47
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.64
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN3
MW 339.87
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.67

Activity Summary

IC50 6 meas. best 7.88
EC50 1 meas. best 3.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.88 7.81 13.2 4
Amyloid-beta precursor protein
CHEMBL2487
 IC50 5.35 5.165 4500.0 2
Nuclear receptor subfamily 4 group A member 2
CHEMBL5002
 EC50 3.94 3.94 116000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 13.2 nM 7.88 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Thai a... 17485145
Plasmodium falciparum IC50 = 15.8 nM 7.8 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1R ... 17485145
Plasmodium falciparum IC50 = 16.2 nM 7.79 In vitro inhibition of chloroquine-sensitive Plasmodium falciparum HB3 9046333
Plasmodium falciparum IC50 = 17.1 nM 7.77 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 17485145
Amyloid-beta precursor protein IC50 = 4500.0 nM 5.35 Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhi... 29559198
Amyloid-beta precursor protein IC50 = 10400.0 nM 4.98 Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhi... 29559198
Nuclear receptor subfamily 4 group A member 2 EC50 = 116000.0 nM 3.94 Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-exp... 33629841

Literature References

PubMed DOI Target Context # Activities
29559198 10.1016/j.bmc.2018.03.016 Amyloid-beta precursor protein 4
17485145 10.1016/j.ejmech.2007.03.008 Plasmodium falciparum 3
33629841 10.1021/acs.jmedchem.0c01779 Nuclear receptor subfamily 4 group A member 2 2
9046333 10.1021/jm960370r Plasmodium falciparum 1
9046333 10.1021/jm960370r Molecular identity unknown 1
17485145 10.1016/j.ejmech.2007.03.008 Unchecked 1
17485145 10.1016/j.ejmech.2007.03.008 ADMET 1
29559198 10.1016/j.bmc.2018.03.016 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine