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Compound Detail

CHEMBL121714

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Cc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121714
Phase Preclinical
Structure Type MOL
InChI Key CTDQMUJWUXQJDZ-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
3.44
ALogP
6
HBA
3
HBD
115.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N5O3
MW 459.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

Ki 1 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL1910
 Ki 7.42 7.42 38.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 38.0 nM 7.42 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