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Compound Detail

CHEMBL2064657

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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064657
Phase Preclinical
Structure Type MOL
InChI Key LYLLLJJYBWLGHW-CIZVZKTGSA-N

Known Names

MRS-5698
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
15
Publications
1
Known Names

Molecular Properties

565.0
MW (Da)
2.80
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23ClF2N6O3
MW 564.98
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.72

Activity Summary

Ki 5 meas. best 8.51
EC50 4 meas. best 9.5
IC50 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 EC50 9.5 8.705 0.3 4
Adenosine receptor A3
CHEMBL1075269
 Ki 8.51 8.51 3.1 2
Adenosine receptor A3
CHEMBL256
 Ki 8.46 8.46 3.5 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 EC50 = 0.3162 nM 9.5 Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum st... 29939744
Adenosine receptor A3 EC50 = 1.2 nM 8.92 Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cel... 22559880
Adenosine receptor A3 Ki = 3.08 nM 8.51 Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK29... 22559880
Adenosine receptor A3 Ki = 3.08 nM 8.51 Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HE... 25422861
Adenosine receptor A3 Ki = 3.49 nM 8.46 Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... 22559880
Adenosine receptor A3 Ki = 3.49 nM 8.46 Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor exp... 25422861
Adenosine receptor A3 Ki = 3.49 nM 8.46 Binding affinity to human A3AR assessed as inhibitor constant 33062176
Adenosine receptor A3 EC50 = 5.012 nM 8.3 Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... 29939744
Adenosine receptor A3 EC50 = 7.943 nM 8.1 Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... 29939744
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12200.0 nM 4.91 Inhibition of human ERG by PDSP screening 25422861

Literature References

PubMed DOI Target Context # Activities
29939744 10.1021/acs.jmedchem.8b00435 Adenosine receptor A3 8
22559880 10.1021/jm300396n Adenosine receptor A3 4
25422861 10.1021/jm501021n Mus musculus 3
25422861 10.1021/jm501021n Unchecked 3
22559880 10.1021/jm300396n Adenosine receptor A1 2
22559880 10.1021/jm300396n Adenosine receptor A2a 2
25422861 10.1021/jm501021n Adenosine receptor A1 2
25422861 10.1021/jm501021n Adenosine receptor A2a 2
25422861 10.1021/jm501021n Adenosine receptor A3 2
26890707 10.1021/acs.jmedchem.5b01998 Mus musculus 2
22559880 10.1021/jm300396n Adenosine receptor A2b 1
23145215 10.1021/ml300107e Adenosine receptor A2b 1
25422861 10.1021/jm501021n Voltage-gated inwardly rectifying potassium channel KCNH2 1
28799755 10.1021/acs.jmedchem.7b00805 Unchecked 1
33062176 10.1021/acsmedchemlett.9b00637 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine