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Compound Detail

CHEMBL3622706

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Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622706
Phase Preclinical
Structure Type MOL
InChI Key NMKAPOCFFSEIJG-AWEZNQCLSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.4
MW (Da)
0.71
ALogP
8
HBA
8
HBD
225.6
PSA (Ų)
0.24
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 C21H21N7O6
MW 467.44
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 5.03
Ki 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.14 5.14 7300.0 1
Unchecked
CHEMBL612545
 IC50 5.03 5.03 9300.0 1
THP-1
CHEMBL614245
 IC50 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 7300.0 nM 5.14 Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... 26322631
Unchecked IC50 = 9300.0 nM 5.03 Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... 26322631
THP-1 IC50 = 77000.0 nM 4.11 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