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Compound Detail

CHEMBL61305

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COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCOC(C)=O)C(C)(C)C=C2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61305
Phase Preclinical
Structure Type MOL
InChI Key QVXMBHQTROHUNM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.81
ALogP
8
HBA
2
HBD
116.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N5O3
MW 411.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.12

Activity Summary

IC50 2 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase type 1
CHEMBL2627
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase type 1 IC50 = 54.0 nM 7.27 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