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Compound Detail

CHEMBL17822

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CCCCCCC(C(C)O)n1cnc2c(N)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17822
Phase Preclinical
Structure Type MOL
InChI Key QVTWKVHAPMJSPW-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
3.51
ALogP
4
HBA
2
HBD
64.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25N3O
MW 275.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.12

Activity Summary

Ki 4 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL1910
 Ki 4.82 4.82 15000.0 1
Adenosine deaminase
CHEMBL2966
 Ki 4.15 4.15 71000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 15000.0 nM 4.82 Inhibition constant (Ki) against Human erythrocyte adenosine deaminase 3339608
Adenosine deaminase Ki = 71000.0 nM 4.15 In vitro inhibition of adenosine deaminase isolated from calf intestine. 8289197
Adenosine deaminase Ki = 71000.0 nM 4.15 Inhibition constant (Ki) against calf intestine adenosine deaminase 3339608
Adenosine deaminase Ki = 71000.0 nM 4.15 Inhibition of calf intestinal adenosine deaminase 2002459

Literature References

PubMed DOI Target Context # Activities
3339608 10.1021/jm00397a021 Adenosine deaminase 2
3339608 10.1021/jm00397a021 HeLa 2
3339608 10.1021/jm00397a021 KB 2
3339608 10.1021/jm00397a021 P388 2
8289197 10.1021/jm00027a026 Adenosine deaminase 1
3339608 10.1021/jm00397a021 L1210 1
2002459 10.1021/jm00107a044 Adenosine deaminase 1

Data from ChEMBL 36 via Core Engine