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Compound Detail

CHEMBL121939

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NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121939
Phase Preclinical
Structure Type MOL
InChI Key SLLHIZOLSGWMLR-HSZRJFAPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
3.91
ALogP
6
HBA
3
HBD
115.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N5O3
MW 473.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.96

Activity Summary

Ki 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL1910
 Ki 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 11.0 nM 7.96 Inhibition of human adenosine deaminase (ADA) 15239652

Literature References

PubMed DOI Target Context # Activities
15239652 10.1021/jm0306374 Adenosine deaminase 1

Data from ChEMBL 36 via Core Engine