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Compound Detail

CHEMBL62747

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CCc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62747
Phase Preclinical
Structure Type MOL
InChI Key OQWIWWJQJXRHIU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
4.60
ALogP
8
HBA
1
HBD
96.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O4
MW 487.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 310.0 nM 6.51 Inhibition of inosine-5'-monophosphate dehydrogenase 2. 12781195

Literature References

PubMed DOI Target Context # Activities
12781195 10.1016/s0960-894x(03)00258-0 Inosine-5'-monophosphate dehydrogenase 2 1
12781195 10.1016/s0960-894x(03)00258-0 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine