lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OCCO)cc1
InChIKey: QPHUBOVRINGSEE-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 512.52, ALogP 3.88, HBA 8, HBD 1, PSA 119.17, QED 0.2
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2nc(C)no2)cc1
InChIKey: KDKSEGYNWVZVOQ-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 491.54, ALogP 3.96, HBA 8, HBD 0, PSA 111.83, QED 0.26
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1
InChIKey: NHLAJDIFGLMNSC-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.54, ALogP 3.96, HBA 8, HBD 0, PSA 111.83, QED 0.26
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: VZBSVCKVBQOUML-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 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.58, ALogP 4.32, HBA 6, HBD 0, PSA 72.91, QED 0.26
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccc(Br)cc2OC)cc1
InChIKey: VCQDQFUCJBXYPR-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 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 561.39, ALogP 5.28, HBA 7, HBD 0, PSA 98.94, QED 0.17
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: OXFMKOXMQHVKPB-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 475.54, ALogP 4.86, HBA 6, HBD 0, PSA 86.05, QED 0.26
Compound (SMILES): COC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: GASQONKTEMWBOQ-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 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 490.51, ALogP 3.78, HBA 8, HBD 0, PSA 116.01, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCC(=O)O
InChIKey: CVKQUDSUCQHYBN-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 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 476.49, ALogP 3.69, HBA 7, HBD 1, PSA 127.01, QED 0.4
Compound (SMILES): CN(C)CCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: GHSAQFBEVBKLAC-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 504.65, ALogP 5.24, HBA 6, HBD 0, PSA 66.92, QED 0.31
Compound (SMILES): CN(C)CCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: MUHDEJKPFFJEOY-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 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.57, ALogP 4.17, HBA 7, HBD 0, PSA 92.95, QED 0.35
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: DWHHZCDTLINJPJ-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 492.6, ALogP 4.72, HBA 7, HBD 0, PSA 85.8, QED 0.26
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: HKAJDVBSGPKCBX-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 477.52, ALogP 3.65, HBA 8, HBD 0, PSA 111.83, QED 0.27
Compound (SMILES): Cc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: JJEPLHGQQJKUTF-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 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.55, ALogP 5.01, HBA 5, HBD 0, PSA 67.34, QED 0.43
Compound (SMILES): Cc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: JVXCSRKIMVNCIE-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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 416.48, ALogP 4.54, HBA 5, HBD 0, PSA 80.48, QED 0.46
Compound (SMILES): Cc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: FALNGXSBXNZBAC-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 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 432.55, ALogP 5.01, HBA 5, HBD 0, PSA 67.34, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCC(N)=O
InChIKey: ANJIYUHEOKKGMR-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 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 475.5, ALogP 3.09, HBA 7, HBD 1, PSA 132.8, QED 0.41
Compound (SMILES): C[S+]([O-])CCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: DIMBCIACPAMNME-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 523.68, ALogP 5.06, HBA 6, HBD 0, PSA 86.74, QED 0.23
Compound (SMILES): CNC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: MMORPGLUHGAUGV-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 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 489.53, ALogP 3.35, HBA 7, HBD 1, PSA 118.81, QED 0.4
Compound (SMILES): CNC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: NYUJUCLIXKCVEQ-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 504.61, ALogP 4.43, HBA 6, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): CN(C)C(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: JIVITGOBGCDQLY-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 518.64, ALogP 4.77, HBA 6, HBD 0, PSA 83.99, QED 0.33
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: DOEJAYHNWNEGSW-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 492.6, ALogP 4.72, HBA 7, HBD 0, PSA 85.8, QED 0.26
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: CRHJQKCMAHFUPC-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 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.56, ALogP 3.72, HBA 7, HBD 0, PSA 85.8, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(N)=O
InChIKey: QNSMSNWWXJQFGK-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 490.58, ALogP 4.17, HBA 6, HBD 1, PSA 106.77, QED 0.4
Compound (SMILES): C[S+]([O-])CCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: MLSUHQFQPIWHPZ-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 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 508.6, ALogP 3.99, HBA 7, HBD 0, PSA 112.77, QED 0.26
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1
InChIKey: VTCGDJQFSWDBMP-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 474.56, ALogP 4.6, HBA 5, HBD 1, PSA 88.7, QED 0.29
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cc[nH]c3)cc2)C1c1ccccc1OCCO
InChIKey: LTYKDRVVAAFCCQ-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.53, ALogP 3.94, HBA 5, HBD 2, PSA 99.7, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1ccccc1OCCO
InChIKey: GDFIREXKOFQYQS-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 461.51, ALogP 4.21, HBA 6, HBD 1, PSA 97.05, QED 0.42
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: CMZVXOQOJGOXSB-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 475.54, ALogP 4.86, HBA 6, HBD 0, PSA 86.05, QED 0.26
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCCN(C)C
InChIKey: LEKHGLGAPNTVNF-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.63, ALogP 4.85, HBA 6, HBD 0, PSA 66.92, QED 0.32
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: JPZAUDGHXGMCOI-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 433.53, ALogP 4.92, HBA 5, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCCO
InChIKey: LVIQIWFYDXOMFV-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 463.56, ALogP 4.28, HBA 6, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: QLVFSDDQDUQTQP-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 477.58, ALogP 4.94, HBA 6, HBD 0, PSA 72.91, QED 0.25
Compound (SMILES): COCc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: ZHWSHUUPRSHJJO-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.57, ALogP 4.84, HBA 6, HBD 0, PSA 76.57, QED 0.39
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: ASVYEFAALCBOET-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 476.53, ALogP 4.26, HBA 7, HBD 0, PSA 98.94, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCO
InChIKey: PTIQLLBJGHECCZ-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.5, ALogP 3.6, HBA 7, HBD 1, PSA 109.94, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCCO
InChIKey: PLGXUQQCRKXKLB-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 478.57, ALogP 4.07, HBA 7, HBD 1, PSA 96.8, QED 0.41
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC[S+](C)[O-]
InChIKey: GCWKKMVVNFRHLI-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 509.65, ALogP 4.67, HBA 6, HBD 0, PSA 86.74, QED 0.24
Compound (SMILES): COCCOCc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: QSRLPTVHMDFWQP-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.62, ALogP 4.86, HBA 7, HBD 0, PSA 85.8, QED 0.23
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: IWWLAXGNKQEFNJ-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 478.57, ALogP 4.33, HBA 7, HBD 0, PSA 85.8, QED 0.26
Compound (SMILES): CSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2cccnc2OCCO)cc1
InChIKey: UONCJCFRSNZYED-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.54, ALogP 3.06, HBA 7, HBD 1, PSA 96.8, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1cccnc1OCCO
InChIKey: QRUOOAMLMIBOOS-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 478.57, ALogP 4.07, HBA 7, HBD 1, PSA 96.8, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)C1c1cccnc1OCCO
InChIKey: FOHBSWBGONDZEW-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 462.5, ALogP 3.6, HBA 7, HBD 1, PSA 109.94, QED 0.42
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1
InChIKey: OMKACVRXRXJLOW-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 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 478.51, ALogP 2.96, HBA 9, HBD 0, PSA 124.72, QED 0.26
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCCO
InChIKey: ZFKJGMNNHWCJSO-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 464.54, ALogP 3.68, HBA 7, HBD 1, PSA 96.8, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCO)cc2)no1
InChIKey: GLELIAKIQMPREE-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 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.48, ALogP 2.31, HBA 9, HBD 1, PSA 135.72, QED 0.39
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1cccnc1OCCO
InChIKey: JVQJYPZKQIGGJL-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 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 449.46, ALogP 2.61, HBA 8, HBD 1, PSA 122.83, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC#N
InChIKey: MMXNRVMVJKJILL-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 472.57, ALogP 5.21, HBA 6, HBD 0, PSA 87.47, QED 0.36
Compound (SMILES): COC(=O)COCc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: KKEPIHUSMNAPLF-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 520.61, ALogP 4.39, HBA 8, HBD 0, PSA 102.87, QED 0.25
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC#N
InChIKey: HOTAIHKPYKFYBB-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 458.54, ALogP 4.82, HBA 6, HBD 0, PSA 87.47, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1C(=O)O
InChIKey: UNIWCWKTESBTIJ-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.54, ALogP 5, HBA 5, HBD 1, PSA 91.75, QED 0.43
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(=O)O
InChIKey: WJCPRPGVJVFDMX-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.54, ALogP 4.38, HBA 6, HBD 1, PSA 100.98, QED 0.38
Compound (SMILES): COCc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: WZEWWSYBFASMGA-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 447.56, ALogP 5.06, HBA 5, HBD 0, PSA 63.68, QED 0.38
Compound (SMILES): COc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: JZIWNRVCAKYHMR-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.52, ALogP 4.32, HBA 6, HBD 0, PSA 76.57, QED 0.43
Compound (SMILES): CNC(=O)COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: ADEOGMSEYONGTO-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 490.58, ALogP 4.04, HBA 6, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(N)=O
InChIKey: RHZCVBGZRQHMMD-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 476.55, ALogP 3.78, HBA 6, HBD 1, PSA 106.77, QED 0.39
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1ccccc1OCCO
InChIKey: UGPPTQGKXRFYKI-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.49, ALogP 3.82, HBA 6, HBD 1, PSA 97.05, QED 0.42
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCCO
InChIKey: ILSPJTCPWPUOPY-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 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.48, ALogP 3.21, HBA 7, HBD 1, PSA 109.94, QED 0.42
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2Cl)cc1
InChIKey: BUQWYFSGTMXJCV-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 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 482, ALogP 5.97, HBA 5, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cscc2C)cc1
InChIKey: IVUTVUHRHSUUGL-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 = 994 nM (pChEMBL 6)
Descriptors: MW 461.58, ALogP 5.62, HBA 5, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): COCc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: XKJJXLWTHLAQBT-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.54, ALogP 4.45, HBA 6, HBD 0, PSA 76.57, QED 0.39
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCC(=O)O
InChIKey: HBEIHLAWJMQKES-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 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 478.53, ALogP 3.77, HBA 7, HBD 1, PSA 113.87, QED 0.39
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1
InChIKey: YOXLMZIPXKLUEF-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.58, ALogP 5.62, HBA 5, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: JCYYMPXQRKTVFQ-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.46, ALogP 4.45, HBA 5, HBD 0, PSA 76.82, QED 0.44
Compound (SMILES): CNC(=O)COc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: FIFIJRWQIFUUTN-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 491.57, ALogP 3.43, HBA 7, HBD 1, PSA 105.67, QED 0.38
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCC(N)=O
InChIKey: VIRXPEVSCYJREQ-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 477.54, ALogP 3.17, HBA 7, HBD 1, PSA 119.66, QED 0.39
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: JVZUSRZNNQYJGN-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 461.51, ALogP 4.47, HBA 6, HBD 0, PSA 86.05, QED 0.27
Compound (SMILES): COc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: JCYYMPXQRKTVFQ-FOIFJWKZSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.46, ALogP 4.45, HBA 5, HBD 0, PSA 76.82, QED 0.44
Compound (SMILES): COCc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: PQRKLJLOYFWBMY-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.49, ALogP 4.59, HBA 5, HBD 0, PSA 76.82, QED 0.4
Compound (SMILES): COc1ccccc1[C@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: JPZAUDGHXGMCOI-KEKNWZKVSA-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.53, ALogP 4.92, HBA 5, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): COc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: JPZAUDGHXGMCOI-FOIFJWKZSA-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 433.53, ALogP 4.92, HBA 5, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): COCCOc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: JVZUSRZNNQYJGN-XMMISQBUSA-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 461.51, ALogP 4.47, HBA 6, HBD 0, PSA 86.05, QED 0.27
Compound (SMILES): COCCOc1ccccc1[C@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: JVZUSRZNNQYJGN-CGAIIQECSA-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 461.51, ALogP 4.47, HBA 6, HBD 0, PSA 86.05, QED 0.27
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1
InChIKey: PBSLVWJUURDVOM-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 461.58, ALogP 5.62, HBA 5, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccco2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: NIZHMGRAAQADOF-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.51, ALogP 5.17, HBA 6, HBD 0, PSA 76.82, QED 0.23
Compound (SMILES): CC(=O)N(C)c1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: OJUPVJMMWHZIIR-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474.58, ALogP 4.9, HBA 5, HBD 0, PSA 74.76, QED 0.38
Compound (SMILES): COCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: JGVPBWVZQHDUJY-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 463.56, ALogP 4.9, HBA 6, HBD 0, PSA 72.91, QED 0.27
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: PXNVADZFCVEJCW-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 433.53, ALogP 4.92, HBA 5, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): COCc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: GGVOWCTWTHVJOQ-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 447.56, ALogP 5.06, HBA 5, HBD 0, PSA 63.68, QED 0.38
Compound (SMILES): CCOC(=O)C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: NHFDXXPQLBEGNA-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 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.47, ALogP 3.1, HBA 6, HBD 0, PSA 80.75, QED 0.42
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCc1nnn[nH]1
InChIKey: HMOKYPSJOISPSI-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 501.57, ALogP 4.01, HBA 8, HBD 1, PSA 118.14, QED 0.29
Compound (SMILES): COc1ccccc1C1C(C(=O)C2CC2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: FZKBOBXQDJXVGR-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 431.51, ALogP 4.68, HBA 5, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccn1
InChIKey: VHUQCJPWPCRVMF-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 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 404.49, ALogP 4.31, HBA 5, HBD 0, PSA 67.34, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](CO)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CO)NC(=O)OCc3ccccc3)s2)s1
InChIKey: XNSBRRBTSDIFSM-GOTSBHOMSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 728.88, ALogP 2.18, HBA 14, HBD 6, PSA 217.65, QED 0.08
Compound (SMILES): N[C@@H](CO)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](N)CO)s2)s1
InChIKey: ATOYZBIBZMEYBB-YUMQZZPRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 430.52, ALogP -1.53, HBA 12, HBD 6, PSA 202.26, QED 0.23
Compound (SMILES): CC[C@@](O)(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@](O)(CC)c3ccccc3)s2)s1)c1ccccc1
InChIKey: ZJWPMPSMNNBBRN-NSOVKSMOSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 612.8, ALogP 4.38, HBA 11, HBD 4, PSA 150.22, QED 0.15
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CSCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: SRQBVAOTRXZYAR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.64, ALogP 4.19, HBA 9, HBD 2, PSA 109.76, QED 0.34
Compound (SMILES): O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](O)Cc3ccccc3)s2)s1)[C@@H](O)Cc1ccccc1
InChIKey: ZKZYTFIPAKLAES-PMACEKPBSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 552.68, ALogP 3.04, HBA 10, HBD 4, PSA 150.22, QED 0.18
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](OC)c3ccccc3)s2)s1)c1ccccc1
InChIKey: FRBMNEDJSOBHHU-VXKWHMMOSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 552.68, ALogP 4.61, HBA 10, HBD 2, PSA 128.22, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCNCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: HEFOLHXNZZIZFB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 507.65, ALogP 3.13, HBA 9, HBD 3, PSA 121.79, QED 0.25
Compound (SMILES): CCN(C(=O)Cc1ccccc1)c1nnc(CCSCCc2nnc(N(CC)C(=O)Cc3ccccc3)s2)s1
InChIKey: ZLVWETMAKRGMTA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 580.81, ALogP 5.1, HBA 9, HBD 0, PSA 92.18, QED 0.19
Compound (SMILES): CC(CO)(CO)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(C)(CO)CO)s2)s1
InChIKey: MKPFBPCVSRPIFR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.59, ALogP -0.19, HBA 12, HBD 6, PSA 190.68, QED 0.21
Compound (SMILES): CC(CO)(CO)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(F)c3)s2)s1
InChIKey: RLXVREQCAQMACE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 508.6, ALogP 2.2, HBA 10, HBD 4, PSA 150.22, QED 0.27
Compound (SMILES): N#Cc1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cccc(C#N)c4)s3)s2)c1
InChIKey: MAGUSKODRWDOFO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 574.72, ALogP 4.01, HBA 11, HBD 2, PSA 157.34, QED 0.24
Compound (SMILES): COc1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cccc(OC)c4)s3)s2)c1
InChIKey: HCXUZDJSWFZINK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 584.75, ALogP 4.29, HBA 11, HBD 2, PSA 128.22, QED 0.21
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4ccc(OC)c(OC)c4)s3)s2)cc1OC
InChIKey: XEXFHZCQHJENBT-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 644.8, ALogP 4.3, HBA 13, HBD 2, PSA 146.68, QED 0.17
Compound (SMILES): CS(=O)(=O)c1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cccc(S(C)(=O)=O)c4)s3)s2)c1
InChIKey: AMHUCHSFHGYHGE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 680.88, ALogP 3.08, HBA 13, HBD 2, PSA 178.04, QED 0.19
Compound (SMILES): COc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(OC)c4)s3)s2)c1
InChIKey: KTTFQWKVAWFWFZ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.68, ALogP 4.33, HBA 10, HBD 2, PSA 128.22, QED 0.23
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccc(OC)c(OC)c4)s3)s2)cc1OC
InChIKey: NFABZIGKWMSEQA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 612.73, ALogP 4.35, HBA 12, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4ccc(OC)cc4)s3)s2)cc1
InChIKey: XDKWXPTUUKNYNY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 584.75, ALogP 4.29, HBA 11, HBD 2, PSA 128.22, QED 0.21
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4ccc(N(C)C)cc4)s3)s2)cc1
InChIKey: VRMNHQSXLSTQFG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 610.84, ALogP 4.4, HBA 11, HBD 2, PSA 116.24, QED 0.2
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccc(OC)cc4)s3)s2)cc1
InChIKey: MLDNCQRAAFKYKZ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.68, ALogP 4.33, HBA 10, HBD 2, PSA 128.22, QED 0.23
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccc(N(C)C)cc4)s3)s2)cc1
InChIKey: OXOUWOHQQVXDHS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: 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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 578.77, ALogP 4.45, HBA 10, HBD 2, PSA 116.24, QED 0.22