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Compound Detail

CHEMBL372281

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O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372281
Phase Preclinical
Structure Type MOL
InChI Key CHQPOBHNDRMXFK-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

312.7
MW (Da)
1.96
ALogP
5
HBA
1
HBD
71.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9ClN4O2
MW 312.72
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.06

Activity Summary

Ki 6 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 8.76 8.76 1.7 1
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 8.55 8.55 2.8 1
GABA A receptor alpha-5/beta-3/gamma-2
CHEMBL2111374
 Ki 7.99 7.99 10.3 1
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111327
 Ki 7.86 7.86 13.9 1
Adenosine receptor A3
CHEMBL256
 Ki 6.42 6.42 382.5 1
Adenosine receptor A1
CHEMBL226
 Ki 6.02 6.02 960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 1.74 nM 8.76 Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A recepto... 15828832
GABA-A receptor; anion channel Ki = 2.8 nM 8.55 Displacement of [3H]flumazenil from bovine benzodiazepine receptor GABA-A channe... 15828832
GABA A receptor alpha-5/beta-3/gamma-2 Ki = 10.3 nM 7.99 Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A recepto... 15828832
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 13.9 nM 7.86 Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A recepto... 15828832
Adenosine receptor A3 Ki = 382.5 nM 6.42 Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO ce... 17927167
Adenosine receptor A1 Ki = 960.0 nM 6.02 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 17927167

Literature References

PubMed DOI Target Context # Activities
15828832 10.1021/jm0408722 GABA-A receptor; anion channel 1
15828832 10.1021/jm0408722 GABA-A receptor; alpha-1/beta-2/gamma-2 1
15828832 10.1021/jm0408722 GABA A receptor alpha-2/beta-2/gamma-2 1
15828832 10.1021/jm0408722 GABA A receptor alpha-5/beta-3/gamma-2 1
17927167 10.1021/jm0708376 Adenosine receptor A1 1
17927167 10.1021/jm0708376 Adenosine receptor A2a 1
17927167 10.1021/jm0708376 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine