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Compound Detail

CHEMBL350676

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O=C(OCc1ccccc1)c1c(Cl)c2c(c(CCn3cnc4c3NC=NCC4O)c1Cl)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL350676
Phase Preclinical
Structure Type MOL
InChI Key BTMGEDFAWKMHMZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

513.4
MW (Da)
5.16
ALogP
7
HBA
2
HBD
88.7
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26Cl2N4O3
MW 513.43
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.25

Activity Summary

Ki 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AMP deaminase 3
CHEMBL2912
 Ki 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AMP deaminase 3 Ki = 300.0 nM 6.52 Inhibition of recombinant human E-type adenylate deaminase 11170651

Literature References

PubMed DOI Target Context # Activities
11170651 10.1021/jm000355t AMP deaminase 3 1
11170651 10.1021/jm000355t Adenosine deaminase 1

Data from ChEMBL 36 via Core Engine