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Compound Detail

CHEMBL4594442

IMARADENANT
🧪 Phase II
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🧪 Phase II
Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4594442
Name IMARADENANT
Phase Phase II
Structure Type MOL
InChI Key NCWQLHHDGDXIJN-UHFFFAOYSA-N

Known Names

Azd 4635 AZD-4635 Azd4635 HTL-1071 HTL1071 Imaradenant
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
9
Publications
6
Known Names
3
Indications
1
Mechanisms

Molecular Properties

315.7
MW (Da)
3.28
ALogP
5
HBA
1
HBD
77.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Chemical Probe
USAN Stem -adenant

Extended Properties

Molecular Formula C15H11ClFN5
MW 315.74
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.45

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Adenosine A2a receptor antagonist ANTAGONIST Adenosine receptor A2a ✓ ✓

Indications

Prostatic Neoplasms, Castration-Resistant Carcinoma, Non-Small-Cell Lung Neoplasms

Activity Summary

Ki 9 meas. best 8.77
EC50 1 meas. best 6.14
IC50 1 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.77 8.54 1.7 4
Unchecked
CHEMBL612545
 Ki 8.77 8.77 1.7 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.25 7.25 55.8 1
Adenosine receptor A1
CHEMBL226
 Ki 6.88 6.775 131.1 2
Adenosine receptor A2a
CHEMBL251
 IC50 6.53 6.53 298.8 1
Adenosine receptor A2a
CHEMBL251
 EC50 6.14 6.14 725.1 1
Adenosine receptor A3
CHEMBL256
 Ki 4.64 4.64 22685.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 1.7 nM 8.77 Antagonist activity at adenosine A2A receptor (unknown origin) 34695776
Unchecked Ki = 1.7 nM 8.77 Binding affinity to A2aR (unknown origin) 33773287
Adenosine receptor A2a Ki = 1.7 nM 8.77 Binding affinity to human adenosine A2A receptor assessed as inhibition constant 30125720
Adenosine receptor A2a Ki = 1.72 nM 8.76 Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane... 35714367
Adenosine receptor A2a Ki = 13.8 nM 7.86 Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... -
Adenosine receptor A2b Ki = 55.8 nM 7.25 Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cells membrane as... 35714367
Adenosine receptor A1 Ki = 131.1 nM 6.88 Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane ass... 35714367
Adenosine receptor A1 Ki = 214.0 nM 6.67 Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... -
Adenosine receptor A2a IC50 = 298.8 nM 6.53 Antagonist activity at A2AAR in human HEK293 cells assessed as inhibition of CGS... 35714367
Adenosine receptor A2a EC50 = 725.1 nM 6.14 Antagonist activity at A2AAR in human T -cells assessed as increase in IL-2 prod... 35714367
Adenosine receptor A3 Ki = 22685.8 nM 4.64 Displacement of [3H]HEMADO from human A3AR expressed in CHO-K1 cells membrane as... 35714367

Literature References

PubMed DOI Target Context # Activities
35714367 10.1021/acs.jmedchem.2c00101 Adenosine receptor A2a 3
34695776 10.1016/j.ejmech.2021.113907 Adenosine receptor A2a 1
35714367 10.1021/acs.jmedchem.2c00101 Adenosine receptor A1 1
35714367 10.1021/acs.jmedchem.2c00101 Unchecked 1
35714367 10.1021/acs.jmedchem.2c00101 Adenosine receptor A2b 1
35714367 10.1021/acs.jmedchem.2c00101 Adenosine receptor A3 1
35714367 10.1021/acs.jmedchem.2c00101 Mus musculus 1
33773287 10.1016/j.ejmech.2021.113356 Unchecked 1
30125720 10.1016/j.ejmech.2018.08.028 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine