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

CHEMBL3622705

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
Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622705
Phase Preclinical
Structure Type MOL
InChI Key REYICBCNIJKZKG-AWEZNQCLSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
1.00
ALogP
7
HBA
7
HBD
205.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N7O5
MW 451.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 5.96
Ki 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.27 6.27 540.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1
THP-1
CHEMBL614245
 IC50 4.03 4.03 94000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 540.0 nM 6.27 Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... 26322631
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... 26322631
THP-1 IC50 = 94000.0 nM 4.03 Cytotoxicity against macrophages differentiated from human THP1 cells assessed a... 26322631

Literature References

PubMed DOI Target Context # Activities
26322631 10.1021/acs.jmedchem.5b00687 Unchecked 2
26322631 10.1021/acs.jmedchem.5b00687 Trypanosoma brucei brucei 1
26322631 10.1021/acs.jmedchem.5b00687 THP-1 1

Data from ChEMBL 36 via Core Engine