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Compound Detail

CHEMBL1652303

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CC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652303
Phase Preclinical
Structure Type MOL
InChI Key XIZZHFSPMWESTN-GLCJEOIMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
3.59
ALogP
8
HBA
2
HBD
128.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N6O3
MW 472.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5270
 IC50 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 96.0 nM 7.02 Inhibition of Bacillus anthracis DHFR 19364848

Literature References

PubMed DOI Target Context # Activities
19364848 10.1128/aac.01666-08 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine