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Compound Detail

CHEMBL4227373

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Cc1c(Sc2ccc3ccccc3c2)n(C)c2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4227373
Phase Preclinical
Structure Type MOL
InChI Key HOZSLDLWHVQRPQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.75
ALogP
6
HBA
2
HBD
82.8
PSA (Ų)
0.58
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 C18H17N5S
MW 335.44
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2057
 IC50 6.89 6.89 130.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.01 6.01 970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 130.0 nM 6.89 Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia c... 29691153
Dihydrofolate reductase IC50 = 970.0 nM 6.01 Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami ... 29691153

Literature References

PubMed DOI Target Context # Activities
29691153 10.1016/j.bmc.2018.04.032 Dihydrofolate reductase 2
29691153 10.1016/j.bmc.2018.04.032 Unchecked 1

Data from ChEMBL 36 via Core Engine