lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OC(C)C)cc2)cs1
InChIKey: VSCWXXLSQWHNDQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.64, ALogP 6.4, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)cs1
InChIKey: CFQMAXKBAWBIDJ-UHFFFAOYSA-N
Target: P2X 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 491.61, ALogP 4.98, HBA 6, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1
InChIKey: QEWQEZIOKXTKMW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.64, ALogP 5.64, HBA 6, HBD 0, PSA 72.91, QED 0.2
Compound (SMILES): COCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1
InChIKey: LXVXKAMSOJFKLN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.61, ALogP 5.76, HBA 5, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OC(F)F)cc2)cs1
InChIKey: HIMPGSYBADBROJ-UHFFFAOYSA-N
Target: P2X 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 497.56, ALogP 6.21, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OC(F)(F)F)cc2)cs1
InChIKey: ARKSTEFJRVTLLL-UHFFFAOYSA-N
Target: P2X 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 515.55, ALogP 6.51, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): COc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1
InChIKey: YTEFPZPGMFQTBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 461.58, ALogP 5.62, HBA 5, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): COCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1
InChIKey: IQTKFZLBFRXVFW-UHFFFAOYSA-N
Target: P2X 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 459.54, ALogP 5.29, HBA 5, HBD 0, PSA 76.82, QED 0.34
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1
InChIKey: ZTVYUCKLNPZVGG-UHFFFAOYSA-N
Target: P2X 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 489.57, ALogP 5.17, HBA 6, HBD 0, PSA 86.05, QED 0.22
Compound (SMILES): COCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1
InChIKey: BUHSHKJMVJBYJI-UHFFFAOYSA-N
Target: P2X 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 475.54, ALogP 5.13, HBA 6, HBD 0, PSA 86.05, QED 0.24
Compound (SMILES): COc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1
InChIKey: OHFWYOWLZCLVNL-UHFFFAOYSA-N
Target: P2X 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 445.52, ALogP 5.15, HBA 5, HBD 0, PSA 76.82, QED 0.37
Compound (SMILES): Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)o1
InChIKey: AYOWMFKCJUYFKH-UHFFFAOYSA-N
Target: P2X 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 475.54, ALogP 4.51, HBA 6, HBD 1, PSA 97.05, QED 0.36
Compound (SMILES): COCc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc2sc(C)nc2c1
InChIKey: DJMKCXKCKZTOAV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.53, ALogP 4.25, HBA 6, HBD 0, PSA 76.57, QED 0.43
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2coc(C)n2)cc1
InChIKey: QQNISZJEZSGSOP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 490.56, ALogP 4.56, HBA 7, HBD 0, PSA 98.94, QED 0.23
Compound (SMILES): COCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2coc(C)n2)cc1
InChIKey: FVJSDMZRKNWBMA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 460.53, ALogP 4.68, HBA 6, HBD 0, PSA 89.71, QED 0.36
Compound (SMILES): COCc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1
InChIKey: BYRMHEMRSOPNRI-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.58, ALogP 5.37, HBA 5, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): COCc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: GGVOWCTWTHVJOQ-OZAIVSQSSA-N
Target: P2X 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 447.56, ALogP 5.06, HBA 5, HBD 0, PSA 63.68, QED 0.38
Compound (SMILES): COCCOc1ncccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: IWWLAXGNKQEFNJ-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.57, ALogP 4.33, HBA 7, HBD 0, PSA 85.8, QED 0.26
Compound (SMILES): Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3OC(C)C)cc2)o1
InChIKey: YJUKXUCMZSELFE-UHFFFAOYSA-N
Target: P2X 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 459.54, ALogP 5.54, HBA 5, HBD 0, PSA 76.82, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3C(=O)N(C)C)cc2)o1
InChIKey: QMRUQNAGEQMQEW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 472.54, ALogP 4.46, HBA 5, HBD 0, PSA 87.9, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OC(C)C)cc2)o1
InChIKey: HMRKWTLXVNNMRN-UHFFFAOYSA-N
Target: P2X 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 473.57, ALogP 5.93, HBA 5, HBD 0, PSA 76.82, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3C(=O)N(C)C)cc2)o1
InChIKey: SGLPUJBJAFWJHW-UHFFFAOYSA-N
Target: P2X 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 486.57, ALogP 4.85, HBA 5, HBD 0, PSA 87.9, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3OC(C)C)cc2)s1
InChIKey: ZZVSBVBMKNATDX-UHFFFAOYSA-N
Target: P2X 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 475.61, ALogP 6.01, HBA 5, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3C(=O)N(C)C)cc2)s1
InChIKey: IHZDDHUPFPGNLX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.61, ALogP 4.92, HBA 5, HBD 0, PSA 74.76, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OC(C)C)cc2)s1
InChIKey: QRAZEXVOQXQOEZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.64, ALogP 6.4, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3C(=O)N(C)C)cc2)cs1
InChIKey: TXDPMWWXOKDALZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 502.64, ALogP 5.31, HBA 5, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): CC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1C(=O)N(C)C
InChIKey: KKAQMIVGIKEKPW-UHFFFAOYSA-N
Target: P2X 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 488.61, ALogP 5.01, HBA 5, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3C(=O)N(C)C)cc2)s1
InChIKey: KPEGKBZAPGWVBV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.64, ALogP 5.31, HBA 5, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): CC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1ccccc1OC(C)C
InChIKey: CJHOCOWNJSYCMX-UHFFFAOYSA-N
Target: P2X 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 459.54, ALogP 5.62, HBA 5, HBD 0, PSA 76.82, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3C(=O)N(C)C)cc2)cs1
InChIKey: BZZFYJGYSGATEG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 488.61, ALogP 4.92, HBA 5, HBD 0, PSA 74.76, QED 0.36
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1
InChIKey: OOHZIIPXCQADAM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.61, ALogP 4.09, HBA 7, HBD 0, PSA 85.27, QED 0.28
Compound (SMILES): COc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1
InChIKey: CSPPXPIENWGPNS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.56, ALogP 4.08, HBA 6, HBD 0, PSA 76.04, QED 0.47
Compound (SMILES): CC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(C3=NCCS3)cc2)C1c1ccccc1OC(C)C
InChIKey: DUACVKBUNMEQDX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.61, ALogP 4.86, HBA 6, HBD 0, PSA 76.04, QED 0.4
Compound (SMILES): COCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1
InChIKey: CWLPUGYCZCEVRS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 464.59, ALogP 4.21, HBA 6, HBD 0, PSA 76.04, QED 0.43
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1
InChIKey: BCRXJTZFNGBVMI-UHFFFAOYSA-N
Target: P2X 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 434.52, ALogP 4.32, HBA 6, HBD 0, PSA 76.57, QED 0.43
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1
InChIKey: GAEYDCLJIYMQRU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 478.57, ALogP 4.33, HBA 7, HBD 0, PSA 85.8, QED 0.26
Compound (SMILES): COCc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1
InChIKey: ASXCZCGWGYHYBW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 448.54, ALogP 4.45, HBA 6, HBD 0, PSA 76.57, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3OC(C)C)cc2)cs1
InChIKey: VCQRTADDQXZHAI-UHFFFAOYSA-N
Target: P2X 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 475.61, ALogP 6.01, HBA 5, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): COc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1
InChIKey: OFNMSFCYDODDPE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 448.54, ALogP 4.71, HBA 6, HBD 0, PSA 76.57, QED 0.39
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1
InChIKey: ISUPSOOWBJINCB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.6, ALogP 4.72, HBA 7, HBD 0, PSA 85.8, QED 0.23
Compound (SMILES): COCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1
InChIKey: UBMKPAGMXVDTPO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 462.57, ALogP 4.84, HBA 6, HBD 0, PSA 76.57, QED 0.35
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1
InChIKey: YVEFGWILWQLGAP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 492.6, ALogP 4.64, HBA 7, HBD 0, PSA 85.8, QED 0.25
Compound (SMILES): COCc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1
InChIKey: OTFZAARQPOJRMX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 462.57, ALogP 4.76, HBA 6, HBD 0, PSA 76.57, QED 0.37
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1
InChIKey: SNBJCOWKKNKKJK-UHFFFAOYSA-N
Target: P2X 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 506.62, ALogP 5.03, HBA 7, HBD 0, PSA 85.8, QED 0.22
Compound (SMILES): COCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1
InChIKey: DJKGFDNQMSISGE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.6, ALogP 5.15, HBA 6, HBD 0, PSA 76.57, QED 0.33
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCCCO
InChIKey: JMQHHVMETYWQGS-UHFFFAOYSA-N
Target: P2X 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 4.67, HBA 6, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): CC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1ccccc1C(=O)N(C)C
InChIKey: QCWGSHWSXHKGAR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.54, ALogP 4.54, HBA 5, HBD 0, PSA 87.9, QED 0.37
Compound (SMILES): COCCOc1ncccc1[C@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: IWWLAXGNKQEFNJ-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 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478.57, ALogP 4.33, HBA 7, HBD 0, PSA 85.8, QED 0.26
Compound (SMILES): COc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: KBXXEARFOZLUON-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.52, ALogP 4.31, HBA 5, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: APBOMCDETILEPU-UHFFFAOYSA-N
Target: P2X 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 455.58, ALogP 4.32, HBA 6, HBD 0, PSA 72.91, QED 0.23
Compound (SMILES): CSc1ccc(N2C(=O)C(=O)C(C(=O)CC(C)C)C2c2ccccc2OC(C)C)cc1
InChIKey: GMKAXOPFVURWTM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 439.58, ALogP 5.08, HBA 5, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): COCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: YCIYEYVXMRFOCL-UHFFFAOYSA-N
Target: P2X 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 425.55, ALogP 4.44, HBA 5, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC4CCCC4)C3C3CCCCC3)cc2)no1
InChIKey: RPQZEADKFQYLGF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 449.55, ALogP 4.68, HBA 6, HBD 0, PSA 93.37, QED 0.47
Compound (SMILES): COCc1ccccc1C1C(C(=O)CC2CCCC2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: KFGRQEOIYVDVRS-UHFFFAOYSA-N
Target: P2X 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 487.62, ALogP 5.98, HBA 5, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): CCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: CJQDMJPMOCTECT-UHFFFAOYSA-N
Target: P2X 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 462.57, ALogP 5.1, HBA 6, HBD 0, PSA 76.57, QED 0.34
Compound (SMILES): CCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: QDWXFWDYDWKIAZ-UHFFFAOYSA-N
Target: P2X 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 448.54, ALogP 4.71, HBA 6, HBD 0, PSA 76.57, QED 0.39
Compound (SMILES): CC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1N1CCOCC1
InChIKey: IWRZFDVRNKFXFJ-UHFFFAOYSA-N
Target: P2X 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 502.64, ALogP 5.14, HBA 6, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1N1CCOCC1
InChIKey: IYWNJXHUNVRFQZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.61, ALogP 4.75, HBA 6, HBD 0, PSA 66.92, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3OCCCO)cc2)no1
InChIKey: NWMQIOZGEVKNNX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 477.52, ALogP 3.3, HBA 8, HBD 1, PSA 122.83, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCCO)cc2)no1
InChIKey: SXUHOKFZHAUVIZ-UHFFFAOYSA-N
Target: P2X 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 491.54, ALogP 3.69, HBA 8, HBD 1, PSA 122.83, QED 0.26
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC(F)(F)F)cc1
InChIKey: HQLGEJDRWNHBBU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 509.55, ALogP 5.21, HBA 6, HBD 0, PSA 72.91, QED 0.19
Compound (SMILES): CC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(SC(F)(F)F)cc2)C1c1ccccc1OC(C)C
InChIKey: VEYOYGMFNRBSKR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.55, ALogP 5.97, HBA 5, HBD 0, PSA 63.68, QED 0.26
Compound (SMILES): COCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC(F)(F)F)cc1
InChIKey: IXTIHLWQKCMIRZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 479.52, ALogP 5.33, HBA 5, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): CC(C)COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: BPZPEKSNXWEDGV-UHFFFAOYSA-N
Target: P2X 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 475.61, ALogP 5.95, HBA 5, HBD 0, PSA 63.68, QED 0.3
Compound (SMILES): CC(C)COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: LFORNFBTRMDYJX-UHFFFAOYSA-N
Target: P2X 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 460.53, ALogP 4.87, HBA 6, HBD 0, PSA 89.71, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3OCC(C)C)cc2)no1
InChIKey: LDPUCBSBIPMURW-UHFFFAOYSA-N
Target: P2X 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 475.55, ALogP 4.58, HBA 7, HBD 0, PSA 102.6, QED 0.35
Compound (SMILES): COc1ccc(F)cc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: QKISPEOQHCDZQD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.52, ALogP 5.06, HBA 5, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): COc1ccc(F)cc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1
InChIKey: JEMFTPKGCWUJPB-UHFFFAOYSA-N
Target: P2X 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 465.55, ALogP 5.37, HBA 5, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): COc1ccc(F)cc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1
InChIKey: IICAFSQOSKIMNC-UHFFFAOYSA-N
Target: P2X 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 449.48, ALogP 4.9, HBA 5, HBD 0, PSA 76.82, QED 0.4
Compound (SMILES): COCc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1
InChIKey: QCJAWEIJBAFKJA-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 461.58, ALogP 5.37, HBA 5, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(CO)CO
InChIKey: HESLXJADZGNEMT-UHFFFAOYSA-N
Target: P2X 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 507.61, ALogP 3.89, HBA 7, HBD 2, PSA 104.14, QED 0.32
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1
InChIKey: OHDWAYWKEYWGBW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 432.48, ALogP 4.16, HBA 6, HBD 0, PSA 89.71, QED 0.43
Compound (SMILES): COCc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1
InChIKey: SOSVPCYKPHAMSP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.5, ALogP 4.29, HBA 6, HBD 0, PSA 89.71, QED 0.4
Compound (SMILES): CC(C)Oc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(N2CCCC2)cc1
InChIKey: JZRKCVKMAIYJOI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.56, ALogP 4.57, HBA 5, HBD 0, PSA 66.92, QED 0.46
Compound (SMILES): COc1ccccc1C1C(C(=O)c2cccnc2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: XPQHKSKFYZWFPG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 468.53, ALogP 4.97, HBA 6, HBD 0, PSA 76.57, QED 0.23
Compound (SMILES): COCc1ccccc1C1C(C(=O)c2cccnc2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: RKOPZJSEYKISDN-UHFFFAOYSA-N
Target: P2X 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 482.56, ALogP 5.11, HBA 6, HBD 0, PSA 76.57, QED 0.21
Compound (SMILES): COc1ncccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: HBQMRGINWSPKKL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.57, ALogP 5.1, HBA 6, HBD 0, PSA 76.57, QED 0.38
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: GGEJOOVCJBQBPQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 506.62, ALogP 5.11, HBA 7, HBD 0, PSA 85.8, QED 0.23
Compound (SMILES): CCc1nc2cc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3OC(C)C)ccc2o1
InChIKey: CCNQHDIWJQDMEY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 448.52, ALogP 4.68, HBA 6, HBD 0, PSA 89.71, QED 0.39
Compound (SMILES): COCCOc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1
InChIKey: MJLQIYJLZJBNBG-WUBHUQEYSA-N
Target: P2X 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 491.61, ALogP 5.25, HBA 6, HBD 0, PSA 72.91, QED 0.23
Compound (SMILES): CCOC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIKey: XJJHPWWXXUJROI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 587.71, ALogP 4.5, HBA 9, HBD 3, PSA 148.09, QED 0.18
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIKey: RKMSZAGOXGILKT-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.59, ALogP 3.65, HBA 8, HBD 2, PSA 122.65, QED 0.31
Compound (SMILES): CCOC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChIKey: LMFZBCFZUPGXRB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 587.71, ALogP 4.5, HBA 9, HBD 3, PSA 148.09, QED 0.18
Compound (SMILES): Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OCc4ccccc4)c3)s2)nn1
InChIKey: UCIUZSBHDQZRMX-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.59, ALogP 4.24, HBA 8, HBD 2, PSA 115.91, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)OCc3ccccc3)s2)nn1
InChIKey: AQFZZHOXUPAXEI-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 502.6, ALogP 4.82, HBA 8, HBD 2, PSA 118.99, QED 0.28
Compound (SMILES): COC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: BBZILCAVYQRPSS-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.53, ALogP 3.31, HBA 9, HBD 2, PSA 118.99, QED 0.5
Compound (SMILES): CCCCOC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: CUAKYKHPAIICGY-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.61, ALogP 4.48, HBA 9, HBD 2, PSA 118.99, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(OC(=O)CCN3CCOCC3)c3cccc(Cl)c3)s2)nn1
InChIKey: AIIZCODOYXZUAY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 678.22, ALogP 4.67, HBA 11, HBD 2, PSA 148.53, QED 0.13
Compound (SMILES): CN(Cc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)c1)C(=O)OC(C)(C)C
InChIKey: MFNFAECIIXTWHL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 635.82, ALogP 5.68, HBA 10, HBD 2, PSA 139.3, QED 0.18
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(Cn4cccn4)c3)s2)s1
InChIKey: PGZACYCYXMWIMA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 572.72, ALogP 4.56, HBA 10, HBD 2, PSA 127.58, QED 0.2
Compound (SMILES): CNCc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)c1
InChIKey: VZBSGJHKCZEZHS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 535.7, ALogP 4.04, HBA 9, HBD 3, PSA 121.79, QED 0.22
Compound (SMILES): CN(C)Cc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)c1
InChIKey: CEKZRHMYGHDKMI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 549.73, ALogP 4.38, HBA 9, HBD 2, PSA 113, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(Cn4cccn4)c3)s2)nn1
InChIKey: CODBEKBRCVGESO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 566.69, ALogP 4.5, HBA 9, HBD 2, PSA 127.58, QED 0.2
Compound (SMILES): CN(Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1)C(=O)OC(C)(C)C
InChIKey: WNQUJQRXLDDBIP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 629.79, ALogP 5.62, HBA 9, HBD 2, PSA 139.3, QED 0.18
Compound (SMILES): COc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1OC
InChIKey: SWRIWOVIDOBCKJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.65, ALogP 4.27, HBA 9, HBD 2, PSA 128.22, QED 0.24
Compound (SMILES): COc1cc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc(OC)c1
InChIKey: GJLYBUCQNVZWDJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 546.65, ALogP 4.27, HBA 9, HBD 2, PSA 128.22, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIKey: BMTOTVRGXABICX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 601.73, ALogP 5.6, HBA 9, HBD 3, PSA 148.09, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1
InChIKey: WXHYOIONIHRKTD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 601.73, ALogP 5.6, HBA 9, HBD 3, PSA 148.09, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1
InChIKey: KXSPXIKEYPJGFQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 615.76, ALogP 5.28, HBA 9, HBD 3, PSA 148.09, QED 0.17
Compound (SMILES): CCCC(=O)OCN(C(=O)Cc1ccccc1)c1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1
InChIKey: SXYGIOGVIVZUCG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 586.72, ALogP 4.95, HBA 9, HBD 1, PSA 127.27, QED 0.12
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)NC3CCCC3)s2)nn1
InChIKey: JHZFRIYSULUXQK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.61, ALogP 4.14, HBA 7, HBD 3, PSA 121.79, QED 0.38
Compound (SMILES): COc1cccc(C(OC(=O)CCN2CCOCC2)C(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIKey: MHHQIIIXFBKWGQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 673.8, ALogP 4.03, HBA 12, HBD 2, PSA 157.76, QED 0.13