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Compound Detail

CHEMBL18838

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CCCCCCC(C(C)O)n1cnc2c(N)ccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18838
Phase Preclinical
Structure Type MOL
InChI Key JZTWTHJFDIWAKD-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
2.91
ALogP
5
HBA
2
HBD
77.0
PSA (Ų)
0.76
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 C15H24N4O
MW 276.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.14

Activity Summary

Ki 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL2966
 Ki 8.0 7.1 10.0 4
Adenosine deaminase
CHEMBL1910
 Ki 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 10.0 nM 8.0 In vitro inhibition of adenosine deaminase isolated from calf intestine. 8289197
Adenosine deaminase Ki = 120.0 nM 6.92 Inhibition constant (Ki) against Human erythrocyte adenosine deaminase 3339608
Adenosine deaminase Ki = 160.0 nM 6.8 Binding affinity against calf intestine adenosine deaminase enzyme 6699873
Adenosine deaminase Ki = 160.0 nM 6.8 Inhibition constant (Ki) against calf intestine adenosine deaminase 3339608
Adenosine deaminase Ki = 160.0 nM 6.8 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
6699873 10.1021/jm00369a008 Adenosine deaminase 1
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