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Compound Detail

CHEMBL423016

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CCCn1c(=O)c2nc(C(c3ccccc3)c3ccccc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423016
Phase Preclinical
Structure Type MOL
InChI Key BTWZNALORKFXAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.89
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.51
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 C24H26N4O2
MW 402.50
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.63

Activity Summary

Ki 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL2304404
 Ki 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 2100.0 nM 5.68 Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrai... 1992150

Literature References

PubMed DOI Target Context # Activities
1992150 10.1021/jm00105a072 Adenosine receptor A1 1
1992150 10.1021/jm00105a072 Adenosine A2 receptor 1
1992150 10.1021/jm00105a072 Unchecked 1

Data from ChEMBL 36 via Core Engine