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Compound Detail

CHEMBL3927012

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

Basic Information

ChEMBL ID CHEMBL3927012
Phase Preclinical
Structure Type MOL
InChI Key FUEDGAAZRJTKOK-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.8
MW (Da)
4.50
ALogP
6
HBA
2
HBD
81.3
PSA (Ų)
0.62
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 C18H21ClN4O3
MW 376.84
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.76

Activity Summary

IC50 5 meas. best 8.55
Kd 2 meas. best 6.55
Ki 2 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 IC50 8.55 8.55 2.8 1
Adenosine receptor A1
CHEMBL226
 IC50 8.3 8.3 5.0 1
Adenosine receptor A1
CHEMBL226
 Kd 6.55 6.55 281.8 1
Adenosine receptor A1
CHEMBL226
 Ki 6.54 6.54 288.4 1
Adenosine receptor A3
CHEMBL256
 Kd 6.26 6.26 549.5 1
Adenosine receptor A3
CHEMBL256
 Ki 6.2 6.2 631.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.25 4.94 5600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 IC50 = 2.818 nM 8.55 Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... 36173355
Adenosine receptor A1 IC50 = 5.012 nM 8.3 Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... 36173355
Adenosine receptor A1 Kd = 281.84 nM 6.55 Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoB... 36173355
Adenosine receptor A1 Ki = 288.4 nM 6.54 Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... 36173355
Adenosine receptor A3 Kd = 549.54 nM 6.26 Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... 36173355
Adenosine receptor A3 Ki = 630.96 nM 6.2 Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... 36173355
NON-PROTEIN TARGET IC50 = 5600.0 nM 5.25 Antiproliferative activity against human SKOV3 cells after 48 hrs by MTS assay 27720292
NON-PROTEIN TARGET IC50 = 6100.0 nM 5.21 Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by MTS assa... 27720292
NON-PROTEIN TARGET IC50 = 43800.0 nM 4.36 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 3

Data from ChEMBL 36 via Core Engine