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

CHEMBL3622704

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
C[C@H](NC(=O)c1ccc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622704
Phase Preclinical
Structure Type MOL
InChI Key MELNORPOUJDYNG-LURJTMIESA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
-0.22
ALogP
7
HBA
7
HBD
205.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N7O5
MW 375.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 5.2
Ki 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.5 5.5 3200.0 1
Unchecked
CHEMBL612545
 IC50 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3200.0 nM 5.5 Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... 26322631
Unchecked IC50 = 6300.0 nM 5.2 Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... 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