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Compound Detail

CHEMBL5202349

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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC(C)C)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202349
Phase Preclinical
Structure Type MOL
InChI Key WUWAIBYOOHQJEL-MRAWFPONSA-N
7
Targets
9
Activities
3
Assay Types
5
PK Parameters
12
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
1.26
ALogP
11
HBA
5
HBD
163.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N6O6
MW 526.59
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.17

Activity Summary

Ki 4 meas. best 8.71
IC50 3 meas. best 6.6
EC50 2 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.71 8.71 2.0 1
Adenosine receptor A3
CHEMBL1075269
 Ki 7.75 7.75 17.6 1
Adenosine receptor A3
CHEMBL256
 EC50 7.34 7.315 45.9 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.6 6.6 250.0 1
Adenosine receptor A1
CHEMBL3688
 Ki 6.5 6.5 317.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.23 6.23 588.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.08 6.08 830.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.78 4.78 16500.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 4.34 % Rattus norvegicus
T1/2 1.69 hr Rattus norvegicus
T1/2 0.1525 hr Mus musculus
T1/2 0.375 hr Rattus norvegicus
T1/2 0.1085 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.97 nM 8.71 Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... 34844790
Adenosine receptor A3 Ki = 17.6 nM 7.75 Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide fro... 34844790
Adenosine receptor A3 EC50 = 45.9 nM 7.34 Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cell... 34844790
Adenosine receptor A3 EC50 = 51.5 nM 7.29 Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cell... 34844790
Cytochrome P450 1A2 IC50 = 250.0 nM 6.6 Inhibition of CYP1A2 (unknown origin) 34844790
Adenosine receptor A1 Ki = 317.0 nM 6.5 Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stabl... 34844790
Adenosine receptor A2a Ki = 588.0 nM 6.23 Displacement of [3H]-2-p-2-(carboxyethyl)phenyl-ethylamino-5'-N-ethylcarboxamido... 34844790
Cytochrome P450 3A4 IC50 = 830.0 nM 6.08 Inhibition of CYP3A4 (unknown origin) 34844790
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 16500.0 nM 4.78 Inhibition of human ERG 34844790

Literature References

PubMed DOI Target Context # Activities
34844790 10.1016/j.ejmech.2021.113983 ADMET 12
34844790 10.1016/j.ejmech.2021.113983 Adenosine receptor A3 6
34844790 10.1016/j.ejmech.2021.113983 Adenosine receptor A1 2
34844790 10.1016/j.ejmech.2021.113983 Mus musculus 2
34844790 10.1016/j.ejmech.2021.113983 No relevant target 1
34844790 10.1016/j.ejmech.2021.113983 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34844790 10.1016/j.ejmech.2021.113983 Adenosine receptor A2a 1
34844790 10.1016/j.ejmech.2021.113983 Cytochrome P450 1A2 1
34844790 10.1016/j.ejmech.2021.113983 Cytochrome P450 2C9 1
34844790 10.1016/j.ejmech.2021.113983 Cytochrome P450 2C19 1
34844790 10.1016/j.ejmech.2021.113983 Cytochrome P450 2D6 1
34844790 10.1016/j.ejmech.2021.113983 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine