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Compound Detail

CHEMBL5287644

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CC1(C)CN(C(N)=O)c2ccc(F)c(F)c2N1Cc1ccc(COc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287644
Phase Preclinical
Structure Type MOL
InChI Key RCRFBCCEFYLGTA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
5.23
ALogP
3
HBA
1
HBD
58.8
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F2N3O2
MW 437.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AMP deaminase 2
CHEMBL2997
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AMP deaminase 2 IC50 = 130.0 nM 6.89 Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30... 36563792

Literature References

PubMed DOI Target Context # Activities
36563792 10.1016/j.bmcl.2022.129110 AMP deaminase 2 1
36563792 10.1016/j.bmcl.2022.129110 ADMET 1
36563792 10.1016/j.bmcl.2022.129110 Unchecked 1

Data from ChEMBL 36 via Core Engine