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Compound Detail

CHEMBL300370

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CC1=CC(C)(C)Nc2c(C)cc(Cc3cnc(N)nc3N)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300370
Phase Preclinical
Structure Type MOL
InChI Key IRSUMZYAIDBLGO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.15
ALogP
5
HBA
3
HBD
89.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N5
MW 309.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.06

Activity Summary

IC50 2 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase type 1
CHEMBL2627
 IC50 7.81 7.81 15.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase type 1 IC50 = 15.4 nM 7.81 Inhibitory activity against Dihydrofolate reductase in Escherichia coli 2666668

Literature References

PubMed DOI Target Context # Activities
2666668 10.1021/jm00128a042 Dihydrofolate reductase type 1 1
2666668 10.1021/jm00128a042 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine