lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(SC)cc1
InChIKey: KGBDFGPALQILEO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.53, ALogP 4.58, HBA 5, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(SC)cc1
InChIKey: HSVWUSCRFDJAKR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.54, ALogP 4.16, HBA 5, HBD 2, PSA 78.45, QED 0.58
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)COC(C)=O)n[nH]c2C(=O)N1c1ccc(SC)cc1
InChIKey: SQFAVZAQOVRYFZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 465.58, ALogP 4.73, HBA 6, HBD 1, PSA 84.52, QED 0.4
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(N(C)C)cc1
InChIKey: MPZLYTVFEBBXHY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 420.51, ALogP 3.5, HBA 5, HBD 2, PSA 81.69, QED 0.64
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCCO)N(c1ccc(-c3cccs3)cc1)C2=O
InChIKey: DQHJZOIZGSZQMO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.6, ALogP 5.56, HBA 5, HBD 2, PSA 78.45, QED 0.38
Compound (SMILES): CSc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OCCO)cc1
InChIKey: MMXZDNSHYURFMJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.57, ALogP 4.55, HBA 5, HBD 2, PSA 78.45, QED 0.55
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCCO)N(c1ccc(-c3nccs3)cc1)C2=O
InChIKey: VAQTVLCOUFGXRC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.59, ALogP 4.95, HBA 6, HBD 2, PSA 91.34, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4C3c3ccccc3OCCO)cc2)on1
InChIKey: ISTBTHZTOYXVNX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.55, ALogP 4.79, HBA 6, HBD 2, PSA 104.48, QED 0.42
Compound (SMILES): Cc1noc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4C3c3ccccc3OCCO)cc2)n1
InChIKey: ZTPMMFVRWCDEJP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.53, ALogP 4.19, HBA 7, HBD 2, PSA 117.37, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4C3c3ccccc3OCCO)cc2)no1
InChIKey: AFIVPBIBCPBTTF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 473.53, ALogP 4.19, HBA 7, HBD 2, PSA 117.37, QED 0.43
Compound (SMILES): COCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: SXDOFXNNQAYGLT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.55, ALogP 5.14, HBA 6, HBD 1, PSA 93.48, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: KSPMIQNTDYYZMP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.55, ALogP 5.9, HBA 5, HBD 1, PSA 84.25, QED 0.4
Compound (SMILES): COC(=O)COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: RUOLDQNVJUXQKG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.61, ALogP 5.74, HBA 6, HBD 1, PSA 84.52, QED 0.34
Compound (SMILES): COC(=O)COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: FHQBEGHLQHWYMW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.61, ALogP 5.74, HBA 6, HBD 1, PSA 84.52, QED 0.34
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3cccs3)cc1)C2=O
InChIKey: YCUUITOZSGLOPG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.58, ALogP 5.65, HBA 5, HBD 2, PSA 95.52, QED 0.37
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: NVUIDYCJJZAUMQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.58, ALogP 5.65, HBA 5, HBD 2, PSA 95.52, QED 0.37
Compound (SMILES): COCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2nc(C)no2)cc1
InChIKey: FQFHIZLVKBLDRY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.56, ALogP 4.84, HBA 7, HBD 1, PSA 106.37, QED 0.37
Compound (SMILES): COCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2noc(C)n2)cc1
InChIKey: QOHPXKWSSCLZNB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.56, ALogP 4.84, HBA 7, HBD 1, PSA 106.37, QED 0.37
Compound (SMILES): COCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(SC)cc1
InChIKey: ANWIVJUHTPJFEF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 451.59, ALogP 5.2, HBA 5, HBD 1, PSA 67.45, QED 0.39
Compound (SMILES): COCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: IXJRQALXBCFYOA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.56, ALogP 5.74, HBA 5, HBD 1, PSA 80.59, QED 0.35
Compound (SMILES): COC(=O)COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: UOXOKSKEZHXFDR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.53, ALogP 4.66, HBA 7, HBD 1, PSA 110.55, QED 0.39
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: RPPBNXPYURTLBF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.5, ALogP 4.58, HBA 6, HBD 2, PSA 121.55, QED 0.42
Compound (SMILES): CN(C)CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: AOODNRAQGKZQCH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 485.59, ALogP 5.05, HBA 6, HBD 1, PSA 87.49, QED 0.39
Compound (SMILES): CN(C)CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: PKNHUPGZFBLNGU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 500.67, ALogP 6.13, HBA 5, HBD 1, PSA 61.46, QED 0.33
Compound (SMILES): COCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: RFXZHGWUTCELJF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.61, ALogP 5.61, HBA 6, HBD 1, PSA 80.34, QED 0.34
Compound (SMILES): COCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: KVYQZIAMRWHCNO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 473.53, ALogP 4.53, HBA 7, HBD 1, PSA 106.37, QED 0.39
Compound (SMILES): COCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(SC)cc1
InChIKey: CHBZTRURSBWCFA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 452.58, ALogP 4.6, HBA 6, HBD 1, PSA 80.34, QED 0.42
Compound (SMILES): COCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: IGNFJDNVGAINND-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.61, ALogP 5.61, HBA 6, HBD 1, PSA 80.34, QED 0.34
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1cccnc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: XFZGLEOUXGDKAH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 459.51, ALogP 3.88, HBA 7, HBD 2, PSA 117.37, QED 0.45
Compound (SMILES): COCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: MDYOQZJPINRNRF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.55, ALogP 5.14, HBA 6, HBD 1, PSA 93.48, QED 0.37
Compound (SMILES): COCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: FDOYZEALWJTEFT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.55, ALogP 5.14, HBA 6, HBD 1, PSA 93.48, QED 0.37
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1cccnc1OCCO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: ZOYLDVUFRKUGDA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.59, ALogP 4.95, HBA 6, HBD 2, PSA 91.34, QED 0.41
Compound (SMILES): CSc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2cccnc2OCCO)cc1
InChIKey: DFXLELIWAPYXSN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.55, ALogP 3.95, HBA 6, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1cccnc1OCCO)N(c1ccc(-c3ccoc3)cc1)C2=O
InChIKey: YYBCKQIFBIXSHM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.52, ALogP 4.48, HBA 6, HBD 2, PSA 104.48, QED 0.44
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1cccnc1OCCO)N(c1ccc(-c3cccs3)cc1)C2=O
InChIKey: BUPBOFCIXFNJHI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.59, ALogP 4.95, HBA 6, HBD 2, PSA 91.34, QED 0.41
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1cccnc1OCCO)N(c1ccc(-c3ccco3)cc1)C2=O
InChIKey: AWAIMBFESXPWIU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.52, ALogP 4.48, HBA 6, HBD 2, PSA 104.48, QED 0.44
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1cccnc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: LBTWUUYWXYVXLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 445.48, ALogP 3.7, HBA 7, HBD 2, PSA 117.37, QED 0.45
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1cccnc1OCCO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: CHIGAIXOKHDICR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.56, ALogP 4.78, HBA 6, HBD 2, PSA 91.34, QED 0.41
Compound (SMILES): Cc1nc(-c2ccc(N3C(=O)c4n[nH]c(C(C)C)c4C3c3cccnc3OCCO)cc2)no1
InChIKey: XFPBYLPQTDYFHA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 460.49, ALogP 3.41, HBA 8, HBD 2, PSA 130.26, QED 0.43
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: OTLSKRUOCPZQCN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.55, ALogP 5.47, HBA 5, HBD 2, PSA 95.52, QED 0.37
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: QDBONWOFRYJWRD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.53, ALogP 5.42, HBA 5, HBD 1, PSA 71.11, QED 0.46
Compound (SMILES): CNC(=O)COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: NHJIZRDAMMERMA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.6, ALogP 5.14, HBA 5, HBD 2, PSA 87.32, QED 0.38
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OCC(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: ZVHZSKXNLRWBFX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.57, ALogP 4.88, HBA 5, HBD 2, PSA 101.31, QED 0.4
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)NN)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: DHZHKWIQYOMQDP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.59, ALogP 4.38, HBA 6, HBD 3, PSA 113.34, QED 0.2
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1cccnc1OCC(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: BDOZHEBVXSRUBI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 474.54, ALogP 4.87, HBA 6, HBD 2, PSA 108.41, QED 0.4
Compound (SMILES): CNC(=O)COc1ncccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: XKZQXBAFNOPWMO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 487.59, ALogP 4.53, HBA 6, HBD 2, PSA 100.21, QED 0.4
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1cccnc1OCC(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: KITUTIUOONDNBY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.56, ALogP 4.27, HBA 6, HBD 2, PSA 114.2, QED 0.42
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(C2CCCCC2)N(c2ccc4[nH]ccc4c2)C3=O)cc1
InChIKey: SEESTDWSGXROMT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.52, ALogP 5.85, HBA 3, HBD 2, PSA 74.01, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIKey: ZQIRBVQPHGRYRK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.51, ALogP 4.64, HBA 5, HBD 1, PSA 84.52, QED 0.59
Compound (SMILES): COc1cc(F)ccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: LBRFJCIIPJRSQN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.48, ALogP 5.26, HBA 5, HBD 1, PSA 84.25, QED 0.46
Compound (SMILES): COc1cccc(OC)c1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: WCCXFFLJPHNRDB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 458.52, ALogP 5.13, HBA 6, HBD 1, PSA 93.48, QED 0.45
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OC(F)(F)F)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: MMUPKNYVRZDQOY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 482.46, ALogP 6.01, HBA 5, HBD 1, PSA 84.25, QED 0.39
Compound (SMILES): COc1ccc(F)cc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: POSLWHBYLLKDOK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 446.48, ALogP 5.26, HBA 5, HBD 1, PSA 84.25, QED 0.46
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C2(CO)CCCCC2)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: JMXLSNYYPJBULK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 484.56, ALogP 5.02, HBA 6, HBD 2, PSA 104.48, QED 0.4
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)C)CN1c1ccc(-c2ccsc2)cc1
InChIKey: DTXRJGKAECMPJW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.56, ALogP 6.38, HBA 4, HBD 1, PSA 41.15, QED 0.41
Compound (SMILES): COCc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cc(C)no2)cc1
InChIKey: BFLRPVQLWNWKCX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 456.55, ALogP 5.57, HBA 5, HBD 1, PSA 84.25, QED 0.42
Compound (SMILES): COCc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2noc(C)n2)cc1
InChIKey: ZCABCNTZSKYKFR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.53, ALogP 4.96, HBA 6, HBD 1, PSA 97.14, QED 0.45
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(CN(C)C)cc1
InChIKey: MAENUSOLJGIHQJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 418.54, ALogP 4.53, HBA 4, HBD 1, PSA 61.46, QED 0.66
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2CC(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: WWDHYUSDBHRABX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.52, ALogP 5.41, HBA 5, HBD 1, PSA 84.25, QED 0.45
Compound (SMILES): CC(C)(C)c1n[nH]c2c1C(c1cccc[n+]1[O-])N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: YWAJAOSMBKUQGW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 430.53, ALogP 4.82, HBA 4, HBD 1, PSA 75.93, QED 0.37
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(N)=O)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: YKWUFTGCFBCSOU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.52, ALogP 3.98, HBA 6, HBD 2, PSA 127.34, QED 0.44
Compound (SMILES): C[S+]([O-])CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: KLNMVNYXFOBDEA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.69, ALogP 5.94, HBA 5, HBD 1, PSA 81.28, QED 0.31
Compound (SMILES): CNC(=O)COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: XNODKRDDVCLGGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 485.54, ALogP 4.24, HBA 6, HBD 2, PSA 113.35, QED 0.42
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OCCN(C)C)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: BLHVQYLBFKUZOV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.64, ALogP 5.95, HBA 5, HBD 1, PSA 61.46, QED 0.33
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: VBMQGLDMEBMZSP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.55, ALogP 6.02, HBA 4, HBD 1, PSA 58.22, QED 0.42
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OCC[S+](C)[O-])N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: CUXHNVOSINIFPX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.67, ALogP 5.77, HBA 5, HBD 1, PSA 81.28, QED 0.31
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1N)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: SMGDZPVXWRFQIZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.53, ALogP 5.59, HBA 4, HBD 2, PSA 75.01, QED 0.43
Compound (SMILES): CC(=O)N(C)c1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: RTEPNEPDVWGNFR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.6, ALogP 5.99, HBA 4, HBD 1, PSA 69.3, QED 0.39
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C2CC2)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: AQUTUFGFJLCBPZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.53, ALogP 5.77, HBA 4, HBD 1, PSA 58.22, QED 0.44
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1CN(C)C)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: NXNZWHDHFFXHOJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.62, ALogP 6.07, HBA 4, HBD 1, PSA 52.23, QED 0.38
Compound (SMILES): CC(=O)Nc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: HVXHQUYUNMTUGG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 456.57, ALogP 5.97, HBA 4, HBD 2, PSA 78.09, QED 0.39
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1CO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: NOYKQNZKAJDOJG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.55, ALogP 5.5, HBA 4, HBD 2, PSA 69.22, QED 0.44
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1NC(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: RFNCKXSIOPEZIU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.56, ALogP 5.5, HBA 4, HBD 3, PSA 104.11, QED 0.37
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1NS(C)(=O)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: YJRUZNCQTSGJNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.63, ALogP 5.38, HBA 5, HBD 2, PSA 95.16, QED 0.38
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1C(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: YRJSKMMHUPVTKA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 443.53, ALogP 5.71, HBA 4, HBD 2, PSA 86.29, QED 0.41
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1C(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: DSQQPWKIIKFGHE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.54, ALogP 5.11, HBA 4, HBD 2, PSA 92.08, QED 0.45
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1C(=O)NCCO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: RCFYYASKAVHZDW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.6, ALogP 4.73, HBA 5, HBD 3, PSA 98.32, QED 0.35
Compound (SMILES): CNC(=O)c1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: DSCOIBVZANWSKU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.57, ALogP 5.37, HBA 4, HBD 2, PSA 78.09, QED 0.42
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1C(=O)N(C)C)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: ISGGDMRGCDKPJX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.6, ALogP 5.71, HBA 4, HBD 1, PSA 69.3, QED 0.41
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1CC(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: XVJYEHITWWUQQF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.56, ALogP 5.64, HBA 4, HBD 2, PSA 86.29, QED 0.39
Compound (SMILES): COC(=O)Nc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: YGTCAQPCCOMLKZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.57, ALogP 6.19, HBA 5, HBD 2, PSA 87.32, QED 0.36
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIKey: VKSJTQBDRNQZMX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 429.44, ALogP 5.48, HBA 3, HBD 1, PSA 58.22, QED 0.6
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIKey: VFOVBHAOXBOJFO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 445.44, ALogP 5.36, HBA 4, HBD 1, PSA 67.45, QED 0.59
Compound (SMILES): COc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIKey: KMBGLBYJMAKWHP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.47, ALogP 4.47, HBA 4, HBD 1, PSA 67.45, QED 0.71
Compound (SMILES): CSc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: YJJCGORFWUJNGD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.56, ALogP 5.83, HBA 5, HBD 1, PSA 75.02, QED 0.4
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: KULIBONXHNHSRK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.52, ALogP 4.48, HBA 6, HBD 2, PSA 104.48, QED 0.44
Compound (SMILES): CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: UFOSBJIKHIBKKU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.52, ALogP 5.51, HBA 5, HBD 1, PSA 84.25, QED 0.44
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OC(F)F)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: GQPLVHZLHUCXTB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.47, ALogP 5.71, HBA 5, HBD 1, PSA 84.25, QED 0.41
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCCO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: CCSOXNWHQHQFNO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.6, ALogP 5.56, HBA 5, HBD 2, PSA 78.45, QED 0.38
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCCO)N(c1ccc(-c3ccco3)cc1)C2=O
InChIKey: BUURJHHBTKPWAL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.53, ALogP 5.09, HBA 5, HBD 2, PSA 91.59, QED 0.42
Compound (SMILES): CCc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: WTWTVBWYWPXEPN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 426.52, ALogP 5.67, HBA 4, HBD 1, PSA 75.02, QED 0.46
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1O)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: HMGGXXSYTOSHMX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 414.47, ALogP 4.82, HBA 5, HBD 2, PSA 95.25, QED 0.5
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC#N)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: AALOCCXFNCWWFK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.5, ALogP 5.01, HBA 6, HBD 1, PSA 108.04, QED 0.45
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: KWKGJUMLJHHNHN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.56, ALogP 4.56, HBA 6, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: NIUCMAZZRREORL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.56, ALogP 4.56, HBA 6, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): CC(C(=O)Nc1ccc(CCCCc2nnc(NC(=O)C(C)c3ccccc3)s2)nn1)c1ccccc1
InChIKey: PSULIFQDEMOYMS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.66, ALogP 5.38, HBA 7, HBD 2, PSA 109.76, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1OC(F)(F)F)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIKey: RNBFZCUEZCEVSE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 570.6, ALogP 5.15, HBA 8, HBD 2, PSA 118.99, QED 0.23
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIKey: DHMIAMOTWINKLX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 570.6, ALogP 5.15, HBA 8, HBD 2, PSA 118.99, QED 0.23
Compound (SMILES): CC(C(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1)c1ccccc1
InChIKey: CNASVEIJSMEVSH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.63, ALogP 4.82, HBA 7, HBD 2, PSA 109.76, QED 0.29
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1
InChIKey: ZCRAUEPFJUVPFW-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 600.62, ALogP 5.16, HBA 9, HBD 2, PSA 128.22, QED 0.2
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1
InChIKey: DREDBJZWYAJQRS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 605.04, ALogP 5.81, HBA 8, HBD 2, PSA 118.99, QED 0.2
Compound (SMILES): CC(N)c1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)C(C)c3ccccc3)s2)c1
InChIKey: GQZIVMKDJPOFMT-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.73, ALogP 5.15, HBA 8, HBD 5, PSA 157.7, QED 0.11
Compound (SMILES): CC(C)C(=O)NC(C)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChIKey: PMFDGWHONMEGQA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 599.76, ALogP 5.09, HBA 8, HBD 3, PSA 138.86, QED 0.17
Compound (SMILES): CCC(=O)NC(C)c1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChIKey: WNVRWVQIFDEZCR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 589.77, ALogP 5.16, HBA 8, HBD 5, PSA 160.78, QED 0.09
Compound (SMILES): CC(NC(=O)C(F)(F)F)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChIKey: YHCFJDHOCLZHNL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 625.68, ALogP 5, HBA 8, HBD 3, PSA 138.86, QED 0.18
Compound (SMILES): CS(=O)(=O)CCCOc1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChIKey: ZZAJINAWOBFPRF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 626.81, ALogP 4.38, HBA 10, HBD 4, PSA 175.05, QED 0.09
Compound (SMILES): CC(NC(=O)CC(F)(F)F)c1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChIKey: CVCGLNQVOVUMKD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 643.74, ALogP 5.7, HBA 8, HBD 5, PSA 160.78, QED 0.08