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Compound Detail

CHEMBL241618

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Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241618
Phase Preclinical
Structure Type MOL
InChI Key DBKCMQYLIZAYNU-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

359.8
MW (Da)
1.50
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClN5O2
MW 359.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.91

Activity Summary

Ki 10 meas. best 6.37
IC50 2 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.46 6.46 344.0 2
Adenosine receptor A1
CHEMBL318
 Ki 6.37 6.1967 432.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 6.1 6.05 802.0 3
Adenosine receptor A2a
CHEMBL251
 Ki 5.69 5.69 2030.0 2
Adenosine receptor A3
CHEMBL256
 Ki 4.82 4.82 15200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 344.0 nM 6.46 Inhibition of human MAO-B 24139167
Amine oxidase [flavin-containing] B IC50 = 344.0 nM 6.46 Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insec... 30808606
Adenosine receptor A1 Ki = 432.0 nM 6.37 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex 24139167
Adenosine receptor A1 Ki = 432.0 nM 6.37 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 30808606
Adenosine receptor A2a Ki = 802.0 nM 6.1 Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum 24139167
Adenosine receptor A2a Ki = 802.0 nM 6.1 Displacement of [3H]CCPA from rat adenosine A2a receptor 30808606
Adenosine receptor A2a Ki = 1120.0 nM 5.95 Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane 17499511
Adenosine receptor A1 Ki = 1420.0 nM 5.85 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 17499511
Adenosine receptor A2a Ki = 2030.0 nM 5.69 Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cel... 24139167
Adenosine receptor A2a Ki = 2030.0 nM 5.69 Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed... 30808606
Adenosine receptor A3 Ki = 15200.0 nM 4.82 Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cel... 24139167
Adenosine receptor A3 Ki = 15200.0 nM 4.82 Displacement of [3H]PSB11 from recombinant human adenosine A3 receptor expressed... 30808606

Literature References

PubMed DOI Target Context # Activities
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A1 3
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A1 3
17499511 10.1016/j.bmc.2007.04.018 Adenosine receptor A1 2
17499511 10.1016/j.bmc.2007.04.018 Adenosine receptor A2a 2
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] A 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2b 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2a 2
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A2a 2
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A2b 2
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] B 1
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A3 1
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A3 1
30808606 10.1016/j.bmc.2019.02.004 Amine oxidase [flavin-containing] A 1
30808606 10.1016/j.bmc.2019.02.004 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine