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Compound Detail

CHEMBL3114153

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CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114153
Phase Preclinical
Structure Type MOL
InChI Key DRNOMGVIDWIDSG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

411.8
MW (Da)
4.80
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.63
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 C18H17ClF3N5O
MW 411.82
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.56

Activity Summary

Ki 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 6600.0 nM 5.18 Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO ce... 24518296

Literature References

PubMed DOI Target Context # Activities
24518296 10.1016/j.bmc.2014.01.018 Adenosine receptor A2b 1
24518296 10.1016/j.bmc.2014.01.018 Unchecked 1
24518296 10.1016/j.bmc.2014.01.018 Adenosine receptors; A1 & A3 1
24518296 10.1016/j.bmc.2014.01.018 Adenosine receptor A2a 1
24518296 10.1016/j.bmc.2014.01.018 Adenosine receptor A1 1
24518296 10.1016/j.bmc.2014.01.018 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine