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Compound Detail

CHEMBL292827

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CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)cc2[S+](C)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292827
Phase Preclinical
Structure Type MOL
InChI Key MJKWMNDKZZOCPO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
2.58
ALogP
6
HBA
3
HBD
112.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N5OS
MW 357.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.22

Activity Summary

IC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 56000.0 nM 4.25 Inhibitory activity against Dihydrofolate reductase in rat liver 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