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Compound Detail

CHEMBL3929812

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COc1cc(Nc2nc(Cl)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3929812
Phase Preclinical
Structure Type MOL
InChI Key FVTLWADEYARHQD-UHFFFAOYSA-N
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
5.05
ALogP
6
HBA
2
HBD
81.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN4O3
MW 410.86
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.86

Activity Summary

IC50 6 meas. best 8.54
Kd 3 meas. best 7.07
Ki 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 IC50 8.54 8.54 2.9 1
Adenosine receptor A3
CHEMBL256
 IC50 7.91 7.91 12.3 1
Adenosine receptor A3
CHEMBL256
 Ki 7.26 7.26 55.0 1
Adenosine receptor A3
CHEMBL256
 Kd 7.07 7.06 85.1 2
Adenosine receptor A1
CHEMBL226
 Kd 6.7 6.7 199.5 1
Adenosine receptor A1
CHEMBL226
 Ki 6.66 6.66 218.8 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.23 4.97 5900.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 2.884 nM 8.54 Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... 36173355
Adenosine receptor A3 IC50 = 12.3 nM 7.91 Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... 36173355
Adenosine receptor A3 Ki = 54.95 nM 7.26 Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... 36173355
Adenosine receptor A3 Kd = 85.11 nM 7.07 Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoB... 36173355
Adenosine receptor A3 Kd = 89.13 nM 7.05 Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... 36173355
Adenosine receptor A1 Kd = 199.53 nM 6.7 Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoB... 36173355
Adenosine receptor A1 Ki = 218.78 nM 6.66 Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... 36173355
NON-PROTEIN TARGET IC50 = 5900.0 nM 5.23 Antiproliferative activity against human SKOV3 cells after 48 hrs by MTS assay 27720292
NON-PROTEIN TARGET IC50 = 6700.0 nM 5.17 Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by MTS assa... 27720292
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Antiproliferative activity against human PC3 cells after 48 hrs by MTS assay 27720292
NON-PROTEIN TARGET IC50 = 21900.0 nM 4.66 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 5
27720292 10.1016/j.bmcl.2016.09.056 Molecular identity unknown 3

Data from ChEMBL 36 via Core Engine