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Compound Detail

CHEMBL401017

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O=C(Nc1nc2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401017
Phase Preclinical
Structure Type MOL
InChI Key YYKXPKQRTABKCN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.3
MW (Da)
4.57
ALogP
6
HBA
1
HBD
80.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H13Cl2N5O2
MW 450.29
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

Ki 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 6.04 6.04 916.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 916.0 nM 6.04 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 17927167

Literature References

PubMed DOI Target Context # Activities
17927167 10.1021/jm0708376 Adenosine receptor A2a 1
17927167 10.1021/jm0708376 Adenosine receptor A3 1
17927167 10.1021/jm0708376 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine