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Compound Detail

CHEMBL3929143

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COc1cc(Nc2nccc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3929143
Phase Preclinical
Structure Type MOL
InChI Key PDMOOGGSAAZHAT-UHFFFAOYSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
4.39
ALogP
6
HBA
2
HBD
81.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O3
MW 376.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.74

Activity Summary

IC50 8 meas. best 8.72
Kd 3 meas. best 7.13
Ki 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 IC50 8.72 8.72 1.9 1
Adenosine receptor A3
CHEMBL256
 IC50 8.29 8.29 5.1 1
Adenosine receptor A3
CHEMBL256
 Kd 7.13 6.865 74.1 2
Adenosine receptor A3
CHEMBL256
 Ki 7.0 7.0 100.0 1
Adenosine receptor A1
CHEMBL226
 Kd 6.88 6.88 131.8 1
Adenosine receptor A1
CHEMBL226
 Ki 6.78 6.78 166.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.42 5.8167 380.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 1.905 nM 8.72 Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... 36173355
Adenosine receptor A3 IC50 = 5.129 nM 8.29 Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... 36173355
Adenosine receptor A3 Kd = 74.13 nM 7.13 Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoB... 36173355
Adenosine receptor A3 Ki = 100.0 nM 7.0 Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... 36173355
Adenosine receptor A1 Kd = 131.83 nM 6.88 Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoB... 36173355
Adenosine receptor A1 Ki = 165.96 nM 6.78 Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... 36173355
Adenosine receptor A3 Kd = 251.19 nM 6.6 Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... 36173355
NON-PROTEIN TARGET IC50 = 380.0 nM 6.42 Antiproliferative activity against human PC3 cells after 48 hrs by MTS assay 27720292
NON-PROTEIN TARGET IC50 = 730.0 nM 6.14 Antiproliferative activity against human SKOV3 cells after 48 hrs by MTS assay 27720292
NON-PROTEIN TARGET IC50 = 890.0 nM 6.05 Antiproliferative activity against human A2058 cells after 48 hrs by MTS assay 27720292
NON-PROTEIN TARGET IC50 = 920.0 nM 6.04 Antiproliferative activity against human DU145 cells after 48 hrs by MTS assay 27720292
NON-PROTEIN TARGET IC50 = 3800.0 nM 5.42 Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by MTS assa... 27720292
NON-PROTEIN TARGET IC50 = 14900.0 nM 4.83 Antiproliferative activity against human WI38 cells after 48 hrs by MTS assay 27720292

Literature References

PubMed DOI Target Context # Activities
36173355 10.1021/acs.jmedchem.2c01123 Adenosine receptor A3 8
36173355 10.1021/acs.jmedchem.2c01123 Adenosine receptor A1 8
27720292 10.1016/j.bmcl.2016.09.056 NON-PROTEIN TARGET 7
27720292 10.1016/j.bmcl.2016.09.056 Molecular identity unknown 3

Data from ChEMBL 36 via Core Engine