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Compound Detail

CHEMBL321942

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321942
Phase Preclinical
Structure Type MOL
InChI Key RWXBLUCACALTEE-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
1.88
ALogP
8
HBA
3
HBD
142.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N4O5
MW 376.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.13

Activity Summary

IC50 1 meas.
Ki 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 2.2 nM 8.66 Binding affinity against Dihydrofolate reductase of Escherichia coli 3973902

Literature References

PubMed DOI Target Context # Activities
3973902 10.1021/jm00381a008 Dihydrofolate reductase 2

Data from ChEMBL 36 via Core Engine