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Compound Detail

CHEMBL3622703

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

Basic Information

ChEMBL ID CHEMBL3622703
Phase Preclinical
Structure Type MOL
InChI Key BCFRGOQGMKXYKO-JTQLQIEISA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
0.02
ALogP
8
HBA
8
HBD
242.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N7O7
MW 447.41
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 6.0
Ki 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.32 6.32 480.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
THP-1
CHEMBL614245
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 480.0 nM 6.32 Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... 26322631
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... 26322631
THP-1 IC50 = 90000.0 nM 4.05 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