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Compound Detail

CHEMBL120350

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CCCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(C34CC5CC(CC3C5)C4)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120350
Phase Preclinical
Structure Type MOL
InChI Key KWTCMZRWMFFRBW-BPQCLDNESA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.68
ALogP
3
HBA
1
HBD
64.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N5O
MW 367.50
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.08

Activity Summary

Ki 4 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL2304404
 Ki 6.92 6.92 120.0 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.6 6.6 250.0 1
Adenosine A2 receptor
CHEMBL2094257
 Ki 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 120.0 nM 6.92 Binding affinity towards Adenosine A1 receptor using N6-[3H]cyclohexyladenosine ... 1404238
Adenosine receptor A1 Ki = 120.0 nM 6.92 Binding affinity against Adenosine A1 receptor from guinea pig forebrain membran... 8355252
Adenosine A2 receptor Ki = 250.0 nM 6.6 Binding affinity towards Adenosine A2 receptor using N-[3H]-ethyladenosin-5''-ur... 1404238
Adenosine A2 receptor Ki = 250.0 nM 6.6 Binding affinity at Adenosine A2 receptor from rat striatal membranes by N-[3H] ... 8355252

Literature References

PubMed DOI Target Context # Activities
8355252 10.1021/jm00069a009 Rattus norvegicus 12
8355252 10.1021/jm00069a009 Mus musculus 8
1404238 10.1021/jm00097a016 No relevant target 1
1404238 10.1021/jm00097a016 Adenosine receptor A1 1
1404238 10.1021/jm00097a016 Adenosine A2 receptor 1
1404238 10.1021/jm00097a016 Adenosine receptors; A1 & A2 1
8355252 10.1021/jm00069a009 Adenosine receptor A1 1
8355252 10.1021/jm00069a009 Adenosine A2 receptor 1
8355252 10.1021/jm00069a009 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine