lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCCO)N(c1ccc(-c3ccoc3)cc1)C2=O
InChIKey: JJICKBNLZQIFLK-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 457.53, ALogP 5.09, HBA 5, HBD 2, PSA 91.59, QED 0.42
Compound (SMILES): COCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: VLPNEZPEXSQOFN-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 471.56, ALogP 5.74, HBA 5, HBD 1, PSA 80.59, QED 0.35
Compound (SMILES): COCc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: FZEUJUURRSQMNT-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 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.59, ALogP 5.73, HBA 5, HBD 1, PSA 71.11, QED 0.41
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OCC#N)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: HKPAJFOFYHKKOW-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 454.56, ALogP 5.91, HBA 5, HBD 1, PSA 82.01, QED 0.39
Compound (SMILES): COC(=O)COCc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: XDVBZOBDIKEWLI-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 516.62, ALogP 5.27, HBA 7, HBD 1, PSA 97.41, QED 0.34
Compound (SMILES): COCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: POCNVSJBRFTFHL-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 503.62, ALogP 5.18, HBA 6, HBD 2, PSA 87.68, QED 0.31
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1C(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: ISMCPEVLAKCDII-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.56, ALogP 5.88, HBA 4, HBD 2, PSA 86.29, QED 0.4
Compound (SMILES): COCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: YNWWYVMHHXNAGJ-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.54, ALogP 4.11, HBA 7, HBD 2, PSA 113.71, QED 0.34
Compound (SMILES): COCc1ncccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: PXTONIJFNVUFLN-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 444.56, ALogP 5.55, HBA 5, HBD 1, PSA 71.11, QED 0.42
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cc(C)no2)cc1
InChIKey: RRGVDRVUDCUKHI-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 458.52, ALogP 4.4, HBA 6, HBD 2, PSA 104.48, QED 0.44
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2noc(C)n2)cc1
InChIKey: RYDPAQSRYQSWJJ-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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 459.51, ALogP 3.8, HBA 7, HBD 2, PSA 117.37, QED 0.45
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2nc(C)no2)cc1
InChIKey: AYBDPRBWSXRQEE-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 459.51, ALogP 3.8, HBA 7, HBD 2, PSA 117.37, QED 0.45
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1nc2ccccc2s1
InChIKey: HDEXQVWSOCKBNV-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 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.52, ALogP 4.05, HBA 6, HBD 2, PSA 91.34, QED 0.49
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2nccs2)cc1
InChIKey: PHAKDAHZFLAFIN-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 460.56, ALogP 4.56, HBA 6, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): COc1ccc2nc(N3C(=O)c4n[nH]c(C(C)(C)CO)c4C3c3ccccc3OC)sc2c1
InChIKey: WTIVHFPUPJVWIN-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 464.55, ALogP 4.06, HBA 7, HBD 2, PSA 100.57, QED 0.45
Compound (SMILES): CCC(CC)(CO)c1[nH]nc2c1C(c1ccccc1OC)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: CPRIYILBXUAUBQ-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 472.55, ALogP 4.87, HBA 6, HBD 2, PSA 104.48, QED 0.38
Compound (SMILES): CNc1cc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4C3c3ccccc3OC)cc2)on1
InChIKey: NQNPIFHZFZCZCS-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 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.53, ALogP 5.16, HBA 6, HBD 2, PSA 96.28, QED 0.43
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cc(NC(C)=O)no2)cc1
InChIKey: PCPRTCJOTAPBEV-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 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 485.54, ALogP 5.08, HBA 6, HBD 2, PSA 113.35, QED 0.41
Compound (SMILES): COc1ccccc1C1c2c(C(F)(F)F)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: CRHARBBGOHVXEO-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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.38, ALogP 4.84, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): C=C(C)c1[nH]nc2c1C(c1ccccc1OC)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: VWIZIEQYYHQKQM-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 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.45, ALogP 4.86, HBA 5, HBD 1, PSA 84.25, QED 0.51
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C(C)(C)O)cc1
InChIKey: ILUZOIBPEBHOQH-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 419.53, ALogP 4.69, HBA 4, HBD 2, PSA 78.45, QED 0.64
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C(C)=O)cc1
InChIKey: FCVIPWKIFDNAMQ-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 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 403.48, ALogP 4.67, HBA 4, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): CO/N=C(/C)c1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIKey: SUSXTKKRRKSDCU-MBTHVWNTSA-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 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.52, ALogP 4.84, HBA 5, HBD 1, PSA 79.81, QED 0.46
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C(=O)O)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: DDOPVGMUOWTKNK-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 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 458.47, ALogP 4.19, HBA 6, HBD 2, PSA 121.55, QED 0.44
Compound (SMILES): CNC(=O)C(C)(C)c1n[nH]c2c1C(c1ccccc1OC)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: JVMACEIIAGASHP-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.52, ALogP 3.85, HBA 6, HBD 2, PSA 113.35, QED 0.44
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C(=O)N(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: ICHJYVZRVXNKCH-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 485.54, ALogP 4.19, HBA 6, HBD 1, PSA 104.56, QED 0.44
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C(=O)O)n[nH]c2C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: SNOCJUWHSZHBSZ-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 473.55, ALogP 5.26, HBA 5, HBD 2, PSA 95.52, QED 0.4
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1cccc[n+]1[O-])N(c1ccc(-c3cccs3)cc1)C2=O
InChIKey: ZTFNFNRVSHTOCP-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 430.53, ALogP 4.82, HBA 4, HBD 1, PSA 75.93, QED 0.37
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C(=O)O)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: OUCSBKHLAPPJKF-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 473.55, ALogP 5.26, HBA 5, HBD 2, PSA 95.52, QED 0.4
Compound (SMILES): CN(C)C(=O)COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: RPDMWVRCIMYXQN-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 514.65, ALogP 5.65, HBA 5, HBD 1, PSA 78.53, QED 0.36
Compound (SMILES): CNC(=O)COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: VOFGOKVYRRNVAA-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 500.62, ALogP 5.31, HBA 5, HBD 2, PSA 87.32, QED 0.38
Compound (SMILES): C[S+]([O-])CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: IQPORZKSIUGYLE-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 = 101 nM (pChEMBL 7)
Descriptors: MW 504.61, ALogP 4.87, HBA 6, HBD 1, PSA 107.31, QED 0.36
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: SZQXBQNWIQDXPC-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 486.6, ALogP 5.05, HBA 5, HBD 2, PSA 101.31, QED 0.4
Compound (SMILES): CNC(=O)C(C)(C)c1n[nH]c2c1C(c1ccccc1OC)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: FNLVQWMLAOTHFC-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 486.6, ALogP 4.92, HBA 5, HBD 2, PSA 87.32, QED 0.41
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCCNS(C)(=O)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: TXMNFPYPGLEXQP-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 550.71, ALogP 5.11, HBA 6, HBD 2, PSA 104.39, QED 0.3
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C(=O)N(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: XJDCIMZLASNJIE-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 500.62, ALogP 5.26, HBA 5, HBD 1, PSA 78.53, QED 0.39
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC#N)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: YBJLWRFYSBDGMC-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 468.58, ALogP 6.09, HBA 5, HBD 1, PSA 82.01, QED 0.38
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCc1nnn[nH]1)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: ODRDXISBDWRQIB-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 511.61, ALogP 5.28, HBA 7, HBD 2, PSA 112.68, QED 0.32
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OCc1nnn[nH]1)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: MGOSAUNYFOBIMR-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 497.58, ALogP 5.1, HBA 7, HBD 2, PSA 112.68, QED 0.32
Compound (SMILES): CC(=O)NCCOc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: MUGSMTPEWDAYCM-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 500.62, ALogP 5.53, HBA 5, HBD 2, PSA 87.32, QED 0.31
Compound (SMILES): COc1ccccc1C1c2c(-c3ccco3)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: CFAHOOMYUWGZCG-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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 453.52, ALogP 6.16, HBA 5, HBD 1, PSA 71.36, QED 0.35
Compound (SMILES): COc1ccccc1C1c2c(C(=O)N(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: FNYZKTQJNRCIFV-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 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.54, ALogP 4.6, HBA 5, HBD 1, PSA 78.53, QED 0.47
Compound (SMILES): CNC(=O)c1n[nH]c2c1C(c1ccccc1OC)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: ONUWLLJMHDGJQP-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.52, ALogP 4.26, HBA 5, HBD 2, PSA 87.32, QED 0.48
Compound (SMILES): COc1ccccc1C1c2c(CO)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: WMZYLHLHTSBKPW-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.49, ALogP 4.39, HBA 5, HBD 2, PSA 78.45, QED 0.5
Compound (SMILES): CCOC(=O)C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: FCYQUHJPWLCGAB-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.48, ALogP 4.53, HBA 5, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OCC(C)(C)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: JIXBBGQQGKPOBZ-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 487.63, ALogP 6.16, HBA 5, HBD 2, PSA 78.45, QED 0.33
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OCC(=N)NO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: DNMIHHCPGLMLJL-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 487.59, ALogP 5.35, HBA 6, HBD 4, PSA 114.33, QED 0.16
Compound (SMILES): COc1ccccc1C1c2c(C(C)=O)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: ARNNHNIPNHKWHN-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.5, ALogP 5.1, HBA 5, HBD 1, PSA 75.29, QED 0.45
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)C)CN1C(=O)Nc1ccc(-c2ccsc2)cc1
InChIKey: XYPAWMBGBRFICK-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 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.59, ALogP 6.41, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cc(C)no2)cc1
InChIKey: QDQNBHXVLBPGGG-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 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 443.51, ALogP 4.82, HBA 6, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C2=NCCS2)cc1
InChIKey: ALJZSPJFCTZKJK-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 447.56, ALogP 4.35, HBA 6, HBD 1, PSA 83.47, QED 0.64
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2nccs2)cc1
InChIKey: NITBIKGZLOSRIX-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 445.55, ALogP 4.98, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2noc(C)n2)cc1
InChIKey: AKXTXVFUHJCOLA-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 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 444.5, ALogP 4.22, HBA 7, HBD 1, PSA 110.03, QED 0.5
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2nc(C)no2)cc1
InChIKey: DLGLUTUWPMORCF-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 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.5, ALogP 4.22, HBA 7, HBD 1, PSA 110.03, QED 0.5
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C)cc1
InChIKey: NLLIPZAMDOVPBL-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 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.47, ALogP 4.77, HBA 3, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C(C)C)cc1
InChIKey: FYEUFXSBGXVIFB-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 403.53, ALogP 5.59, HBA 3, HBD 1, PSA 58.22, QED 0.62
Compound (SMILES): COc1ccc(C2(c3[nH]nc4c3C(c3ccccc3OC)N(c3ccc(-c5ccon5)cc3)C4=O)CC2)cc1
InChIKey: GKIWWGQPYVIAHH-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 518.57, ALogP 5.91, HBA 6, HBD 1, PSA 93.48, QED 0.29
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)c2ccccc2)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: AWPBWVLEIVSJAU-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 490.56, ALogP 6.15, HBA 5, HBD 1, PSA 84.25, QED 0.31
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(C2CCCCC2)N(Cc2cc(C)on2)C3=O)cc1
InChIKey: OKAAPLDBZGJDAG-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 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.49, ALogP 4.66, HBA 5, HBD 1, PSA 84.25, QED 0.67
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(SC)cc1
InChIKey: IUQRETOXVYWLAA-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 407.54, ALogP 5.19, HBA 4, HBD 1, PSA 58.22, QED 0.61
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(N(C)C)cc1
InChIKey: XNOYSEZNLJXOGH-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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.51, ALogP 4.53, HBA 4, HBD 1, PSA 61.46, QED 0.69
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: ZBGOUGRLAHUUQI-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.5, ALogP 5.73, HBA 4, HBD 1, PSA 71.36, QED 0.45
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: IJIRNLYMFCQLQL-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 443.57, ALogP 6.19, HBA 4, HBD 1, PSA 58.22, QED 0.41
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccn2C)cc1
InChIKey: JQYMLKCSVZQTPC-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 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 440.55, ALogP 5.47, HBA 4, HBD 1, PSA 63.15, QED 0.46
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: AXUZDWAYBCAXLE-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 437.54, ALogP 6.13, HBA 3, HBD 1, PSA 58.22, QED 0.42
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ncco2)cc1
InChIKey: LWHAQVIKMODEMM-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 428.49, ALogP 5.12, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cc1
InChIKey: JCWBTVPDEBKHMV-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 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.33, ALogP 4.62, HBA 4, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)nn(C(=O)OC(C)(C)C)c2C(=O)N1c1ccc(Br)cc1
InChIKey: YHVVVUUKCWSVQF-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 540.46, ALogP 6.48, HBA 6, HBD 0, PSA 73.66, QED 0.38
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cc1
InChIKey: SFDLZQOWHIXMER-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.34, ALogP 5.23, HBA 3, HBD 1, PSA 58.22, QED 0.61
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: DRVADFAYXAOOKM-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 443.57, ALogP 6.19, HBA 4, HBD 1, PSA 58.22, QED 0.41
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: LMQYOZHEGQIRAZ-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 443.5, ALogP 4.7, HBA 5, HBD 2, PSA 91.59, QED 0.45
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(Br)cc1
InChIKey: DGMVNSUVNQWTDU-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 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.34, ALogP 4.2, HBA 4, HBD 2, PSA 78.45, QED 0.6
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: LOUCUHNCGCXYRF-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 459.57, ALogP 5.17, HBA 5, HBD 2, PSA 78.45, QED 0.42
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: DPTCSHBJFKDBDZ-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 459.57, ALogP 5.17, HBA 5, HBD 2, PSA 78.45, QED 0.42
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: WERHYZDXUWDKJM-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 443.5, ALogP 4.7, HBA 5, HBD 2, PSA 91.59, QED 0.45
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: NFVFXFSBPPIFRH-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.49, ALogP 5.12, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: LSSUSQHCQGYITH-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 444.56, ALogP 5.59, HBA 5, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: UVPNUKVCVOTRBQ-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 444.56, ALogP 5.59, HBA 5, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(c2ccccc2OC)N(CCc2ccco2)C3=O)cc1
InChIKey: GOAZOMQLBVFWJP-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 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 429.48, ALogP 4.47, HBA 5, HBD 1, PSA 80.59, QED 0.47
Compound (SMILES): COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: FZHVSOARDFCKBS-JOCHJYFZSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 444.49, ALogP 4.09, HBA 6, HBD 2, PSA 104.48, QED 0.46
Compound (SMILES): COC(=O)n1nc(C(C)(C)C)c2c1C(=O)N(c1ccc(Br)cc1)C2c1ccccc1OC
InChIKey: OHWKLOJVIJDUNM-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 498.38, ALogP 5.32, HBA 6, HBD 0, PSA 73.66, QED 0.49
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(c2ccccc2OC)N(CCCc2ccco2)C3=O)cc1
InChIKey: VPIORGQQTUCDAT-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 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 443.5, ALogP 4.86, HBA 5, HBD 1, PSA 80.59, QED 0.42
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cc[nH]c2)cc1
InChIKey: MESOWKYWFARCJO-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 442.52, ALogP 4.43, HBA 4, HBD 3, PSA 94.24, QED 0.41
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccn1)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: ZLTKSWVKSNFZRX-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 400.51, ALogP 5.41, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CC(C)(CO)c1[nH]nc2c1C(c1ccccn1)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: AGUGIXYYNHCLBD-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.53, ALogP 4.55, HBA 5, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): COc1cc(N2C(=O)c3n[nH]c(C(C)C)c3C2c2ccccc2OC)ccc1-c1ccsc1
InChIKey: ZVNNDSSYZMNCAG-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 459.57, ALogP 6.03, HBA 5, HBD 1, PSA 67.45, QED 0.38
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OC(CO)CO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: ORYUFZWTSCZXOY-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 489.6, ALogP 4.74, HBA 6, HBD 3, PSA 98.68, QED 0.33
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(NC(C)=O)c1
InChIKey: KSQVGFPVKMSAMF-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 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486.6, ALogP 5.98, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(F)c1
InChIKey: PIFKEMFZXUIVTR-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 447.54, ALogP 6.16, HBA 4, HBD 1, PSA 58.22, QED 0.4
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(C)c1
InChIKey: QCHDCGSWGJDCBU-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 443.57, ALogP 6.33, HBA 4, HBD 1, PSA 58.22, QED 0.39
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(N)c1
InChIKey: VWFDSJHVQDPLLO-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 444.56, ALogP 5.6, HBA 5, HBD 2, PSA 84.24, QED 0.39
Compound (SMILES): COC(=O)c1cc(N2C(=O)c3n[nH]c(C(C)C)c3C2c2ccccc2OC)ccc1-c1ccsc1
InChIKey: CBJFCYPAYLSOHC-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 487.58, ALogP 5.81, HBA 6, HBD 1, PSA 84.52, QED 0.35
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(C(N)=O)c1
InChIKey: KNSMRLFZPWFOIS-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.57, ALogP 5.12, HBA 5, HBD 2, PSA 101.31, QED 0.41
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(CO)c1
InChIKey: RUVAAUVNDXHTED-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 459.57, ALogP 5.51, HBA 5, HBD 2, PSA 78.45, QED 0.4
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(N(C)C)c1
InChIKey: ZZSOJMVNNWGVTK-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 472.61, ALogP 6.09, HBA 5, HBD 1, PSA 61.46, QED 0.37
Compound (SMILES): CC(C)c1[nH]nc2c1C(c1ccccc1OCCS(C)(=O)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIKey: IQEUQZTZOVJAAI-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 521.66, ALogP 5.43, HBA 6, HBD 1, PSA 92.36, QED 0.33
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cn1
InChIKey: MOUQUSSXULGVJU-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 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.33, ALogP 4.62, HBA 4, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccoc2)cn1
InChIKey: JHHFZULEBXULFH-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 428.49, ALogP 5.12, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cn1
InChIKey: ZIPVULUFMGAYPE-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 444.56, ALogP 5.59, HBA 5, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccoc2)cn1
InChIKey: IALCMYQRORYJCE-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 444.49, ALogP 4.09, HBA 6, HBD 2, PSA 104.48, QED 0.46
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccsc2)cn1
InChIKey: NJXAWZWSXFWAJD-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 460.56, ALogP 4.56, HBA 6, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccoc2)nc1
InChIKey: DNPNEEZHBAHQJD-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.49, ALogP 5.12, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)nc1
InChIKey: OIYJBJCEAHVBNG-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 444.56, ALogP 5.59, HBA 5, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)nc1
InChIKey: PLRRCNGFAOUNCE-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 444.56, ALogP 5.59, HBA 5, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cn1
InChIKey: CYBSKVGCUZMFRA-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 444.56, ALogP 5.59, HBA 5, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccco2)cn1
InChIKey: LFNKDZAFKFIZNX-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 428.49, ALogP 5.12, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(CO)CO)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: JUOGKKFFOPMFTH-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 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.49, ALogP 3.07, HBA 7, HBD 3, PSA 124.71, QED 0.39
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cn1
InChIKey: ADWNQHSDAGSUJD-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.32, ALogP 4.02, HBA 5, HBD 1, PSA 84, QED 0.66
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cn1
InChIKey: HLJVKGCDNMYOEF-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 445.55, ALogP 4.98, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccoc2)cn1
InChIKey: HIJQYWQBFFPIBP-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.48, ALogP 4.52, HBA 6, HBD 1, PSA 97.14, QED 0.51
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cn1
InChIKey: HBNSFXDJZJODHG-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 445.55, ALogP 4.98, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccco2)cn1
InChIKey: XRMCSIFZVBXVPE-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 429.48, ALogP 4.52, HBA 6, HBD 1, PSA 97.14, QED 0.51
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cccs2)cn1
InChIKey: AEDXKDWHWKKOBY-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 460.56, ALogP 4.56, HBA 6, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccco2)cn1
InChIKey: RQTQJXFACSGKJS-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 444.49, ALogP 4.09, HBA 6, HBD 2, PSA 104.48, QED 0.46
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(CO)CO)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: OWILRKBPDYZTKU-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 475.57, ALogP 4.14, HBA 6, HBD 3, PSA 98.68, QED 0.37
Compound (SMILES): COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)nc1
InChIKey: VQVTVRRFKOKARY-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 445.55, ALogP 4.98, HBA 6, HBD 1, PSA 84, QED 0.48