lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCCO)c31)C1CCC(C2)N1
InChIKey: HEXOVKAUKMTFBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.51, ALogP 2.73, HBA 6, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): COCCOc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: ZNMNVYFOHQUMMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 426.54, ALogP 3.39, HBA 6, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): CN(C)C(=O)COc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: IRPSCBADBBYLTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 453.56, ALogP 2.83, HBA 6, HBD 1, PSA 80.64, QED 0.64
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4ccccn4)c31)C1CCC(C2)N1
InChIKey: AZVNHRZEAQFANQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 459.57, ALogP 4.33, HBA 6, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4cccnc4)c31)C1CCC(C2)N1
InChIKey: VNWFRBHWYJEWLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.57, ALogP 4.33, HBA 6, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(N4CCCC4)c31)C1CCC(C2)N1
InChIKey: OFSIIVMOOSZYDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.57, ALogP 3.96, HBA 5, HBD 1, PSA 54.34, QED 0.7
Compound (SMILES): CCN1C2CCC1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2
InChIKey: FLLFTNRDBTYQIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.55, ALogP 4.57, HBA 4, HBD 1, PSA 58.1, QED 0.53
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(Cl)cc54)ccc31)C1CCC(C2)N1
InChIKey: UQHNHXSRDXCQFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 425.94, ALogP 4.37, HBA 5, HBD 1, PSA 56.03, QED 0.52
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5cc(Cl)ccc54)ccc31)C1CCC(C2)N1
InChIKey: ZLASHUVQQKMMEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 425.94, ALogP 4.37, HBA 5, HBD 1, PSA 56.03, QED 0.52
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(F)c4)cc(O)c31)C1CCC(C2)N1
InChIKey: KFEHIMNFWIMKCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 386.45, ALogP 3.21, HBA 5, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(Cl)c4)cc(O)c31)C1CCC(C2)N1
InChIKey: CSWWUSLTFBDNLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 402.9, ALogP 3.72, HBA 5, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)C1CCC(C2)N1
InChIKey: KIQNADMCQROKAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 436.46, ALogP 4.08, HBA 5, HBD 2, PSA 71.33, QED 0.64
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4F)cc(O)c31)C1CCC(C2)N1
InChIKey: NJAUOABWSCKCKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 386.45, ALogP 3.21, HBA 5, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(OC(F)F)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: YBQGQCINTGKIEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.49, ALogP 3.97, HBA 6, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): COc1cc(S(=O)(=O)c2ccccc2F)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: LXEZJBNRKHCPSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.48, ALogP 3.51, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(Cl)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: IFPKQBGRFPZAFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.93, ALogP 4.02, HBA 5, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(F)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: QAMRDZGBKVMJJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 400.48, ALogP 3.51, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): COc1cc(S(=O)(=O)c2cn(C)c3ccccc23)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: DADFLUITEZWZLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 435.55, ALogP 3.86, HBA 6, HBD 1, PSA 65.26, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(Cl)c2)cc2c3c(n(C)c12)CC1CCC3N1C
InChIKey: UVRQUFZUTAJRPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 430.96, ALogP 4.36, HBA 5, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): COc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1C
InChIKey: HTZXRCIYXVRXGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 396.51, ALogP 3.71, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): COc1cc(S(=O)(=O)n2cc(C)c3ccccc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: XRRLICWNHUIUIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.55, ALogP 4.04, HBA 6, HBD 1, PSA 65.26, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)c2cncc3ccccc23)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: IXYHZNSKAQRQHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 433.53, ALogP 3.92, HBA 6, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)n2ccc3ccc(F)cc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: DTGHSARJKVHGJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 439.51, ALogP 3.87, HBA 6, HBD 1, PSA 65.26, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)n2ccc3ccccc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: MYAKLRIXBOSQBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 421.52, ALogP 3.73, HBA 6, HBD 1, PSA 65.26, QED 0.55
Compound (SMILES): [C-]#[N+]c1ccc2ccn(S(=O)(=O)c3cc(OC)c4c(c3)c3c(n4C)CC4CCC3N4)c2c1
InChIKey: MEXDRXJRUIRVSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 446.53, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.48
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(-n5cccn5)c4)ccc31)C1CCC(C2)N1
InChIKey: CMTQVGTYQKSHIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.52, ALogP 3.55, HBA 6, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: STALVGVRTWPADS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 448.55, ALogP 3.55, HBA 7, HBD 1, PSA 78.15, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2ccccc2OC)cc1
InChIKey: XKHNTZZCAORYMH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 437.49, ALogP 3.76, HBA 6, HBD 0, PSA 89.98, QED 0.39
Compound (SMILES): CCC(CC)C1C(C(=O)c2ccc(C(=O)N(C)C)cc2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1
InChIKey: NFBAEMGMHRZVNJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 502.57, ALogP 3.97, HBA 7, HBD 0, PSA 113.68, QED 0.26
Compound (SMILES): CCC(CC)C1C(C(=O)c2ccc(C(=O)N(C)C)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: ZOLTUYLGRNXDDG-UHFFFAOYSA-N
Target: P2X 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 487.56, ALogP 4.26, HBA 6, HBD 0, PSA 100.79, QED 0.27
Compound (SMILES): CCNC(=O)c1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C(CC)CC)cc1
InChIKey: YWOKYOUVNVDYSC-UHFFFAOYSA-N
Target: P2X 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 487.56, ALogP 4.31, HBA 6, HBD 1, PSA 109.58, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1cccc[n+]1[O-]
InChIKey: QCVPDJLEOGRDIR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 419.44, ALogP 3.49, HBA 6, HBD 1, PSA 110.58, QED 0.51
Compound (SMILES): CCCC(CCC)C1C(C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: QKKGAZVBGRKGPO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.56, ALogP 4.83, HBA 6, HBD 1, PSA 100.71, QED 0.26
Compound (SMILES): CCCCC(CCCC)C1C(C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: DLBSADYRTNZKDY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.61, ALogP 5.61, HBA 6, HBD 1, PSA 100.71, QED 0.2
Compound (SMILES): CCC(CC)C1C(C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: FRUGYWQPFGZXNP-UHFFFAOYSA-N
Target: P2X 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 503.56, ALogP 3.28, HBA 7, HBD 2, PSA 129.81, QED 0.25
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2C2CCCCC2)cc1
InChIKey: HIMHXZLIBPKMSI-UHFFFAOYSA-N
Target: P2X 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 478.57, ALogP 4.68, HBA 7, HBD 0, PSA 85.8, QED 0.29
Compound (SMILES): COc1ccccc1C1C(C(=O)C(F)(F)F)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: XYWTWQRTNSXXMQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.37, ALogP 3.75, HBA 6, HBD 0, PSA 89.71, QED 0.44
Compound (SMILES): COc1cc(F)ccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: BOLKBVPKOJPKHD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.47, ALogP 4.38, HBA 6, HBD 0, PSA 89.71, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc4[nH]ccc4c3)C2C2CCCCC2)cc1
InChIKey: HRYFWJRZVDXNGZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.5, ALogP 4.54, HBA 4, HBD 1, PSA 79.47, QED 0.37
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4cccn4C)cc3)C2C2CCCCC2)cc1
InChIKey: CSCKBILTKMGMLO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 470.57, ALogP 5.06, HBA 5, HBD 0, PSA 68.61, QED 0.29
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4ccco4)cc3)C2C2CCCCC2)cc1
InChIKey: IZNRADMKQGVGKI-UHFFFAOYSA-N
Target: P2X 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 457.53, ALogP 5.32, HBA 5, HBD 0, PSA 76.82, QED 0.28
Compound (SMILES): O=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)C1C(=O)c1ccc(Br)cc1
InChIKey: LGLKQEOSBZQPJD-UHFFFAOYSA-N
Target: P2X 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 507.38, ALogP 5.47, HBA 5, HBD 0, PSA 80.48, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OC(F)(F)F
InChIKey: AYFVDIRYASJJSV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 486.45, ALogP 5.13, HBA 6, HBD 0, PSA 89.71, QED 0.37
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)C2C2CCCCC2)cc1
InChIKey: MTFCHTQRYHVELT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.53, ALogP 4.42, HBA 7, HBD 0, PSA 102.6, QED 0.3
Compound (SMILES): COc1ccc(F)cc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: MKGGSNRMAQDKEQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.47, ALogP 4.38, HBA 6, HBD 0, PSA 89.71, QED 0.42
Compound (SMILES): O=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)C1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: AEJNJJVEZMZWMV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 512.48, ALogP 5.6, HBA 6, HBD 0, PSA 89.71, QED 0.24
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4cc(C)no4)cc3)C2c2ccccc2OC)cc1
InChIKey: YGFDRVPYXNZANO-UHFFFAOYSA-N
Target: P2X 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 496.52, ALogP 4.82, HBA 7, HBD 0, PSA 98.94, QED 0.21
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(C4=NCCS4)cc3)C2c2ccccc2OC)cc1
InChIKey: DMZDHFRORPFZGT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 500.58, ALogP 4.35, HBA 7, HBD 0, PSA 85.27, QED 0.27
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4nccs4)cc3)C2c2ccccc2OC)cc1
InChIKey: IWHTVHQDOCLOMB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 498.56, ALogP 4.98, HBA 7, HBD 0, PSA 85.8, QED 0.2
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)C2c2ccccc2OC)cc1
InChIKey: GZAQEEMPLBDWAC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.51, ALogP 4.22, HBA 8, HBD 0, PSA 111.83, QED 0.21
Compound (SMILES): COc1ccccc1C1C(C(=O)C2(CO)CCCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: MKNFXMVHPGKFRD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 488.54, ALogP 4.14, HBA 7, HBD 1, PSA 109.94, QED 0.39
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)C2c2ccccc2OC)cc1
InChIKey: KIXSEVQCAAUYQM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.51, ALogP 4.22, HBA 8, HBD 0, PSA 111.83, QED 0.21
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4nnc(C)o4)cc3)C2c2ccccc2OC)cc1
InChIKey: DJMIAGLOFZCBFJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.51, ALogP 4.22, HBA 8, HBD 0, PSA 111.83, QED 0.21
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4cccnc4)cc3)C2c2ccccc2OC)cc1
InChIKey: HYGMRXBNVZEGNS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 492.53, ALogP 4.92, HBA 6, HBD 0, PSA 85.8, QED 0.21
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(C(C)C)cc1
InChIKey: JTNUDEAZOXGMDZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 407.51, ALogP 4.71, HBA 4, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): COc1ccc2sc(N3C(=O)C(=O)C(C(=O)C(C)(C)C)C3c3ccccc3OC)nc2c1
InChIKey: YNAIYBFLAHWADJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 452.53, ALogP 4.2, HBA 7, HBD 0, PSA 85.8, QED 0.43
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4ccoc4)cc3)C2C2CCCCC2)cc1
InChIKey: PBRYAQPYDIKDKV-UHFFFAOYSA-N
Target: P2X 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 457.53, ALogP 5.32, HBA 5, HBD 0, PSA 76.82, QED 0.28
Compound (SMILES): CCCc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2ccccc2OC)cc1
InChIKey: ODTPWOCZVCYFMI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.51, ALogP 4.54, HBA 4, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(C(C)(C)C)cc1
InChIKey: SZWWTIDHPCRSNF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 421.54, ALogP 4.88, HBA 4, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC(F)(F)F)cc1
InChIKey: WQRARCQQTXVKQD-UHFFFAOYSA-N
Target: P2X 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 465.49, ALogP 5.2, HBA 5, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIKey: XUWWBHLMWPQBJJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.43, ALogP 4.6, HBA 4, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): COCc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1
InChIKey: ZXHVYLALSHYKMP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 460.53, ALogP 4.68, HBA 6, HBD 0, PSA 89.71, QED 0.39
Compound (SMILES): COCc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1
InChIKey: OCDRKXTXDXJQBX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 461.52, ALogP 4.08, HBA 7, HBD 0, PSA 102.6, QED 0.4
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: JVBFQJWVXHSZFN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 411.52, ALogP 4.31, HBA 5, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1cccc2c1OCO2
InChIKey: YWSWDBZWSQIFNV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.46, ALogP 3.96, HBA 7, HBD 0, PSA 98.94, QED 0.44
Compound (SMILES): CSc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: IXABOACWKQLJSD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.54, ALogP 4.95, HBA 6, HBD 0, PSA 80.48, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCCO
InChIKey: ZRLMXFBWVIYVAC-UHFFFAOYSA-N
Target: P2X 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 462.5, ALogP 3.6, HBA 7, HBD 1, PSA 109.94, QED 0.42
Compound (SMILES): CCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: FGVLJAQVFYZUDP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.5, ALogP 4.63, HBA 6, HBD 0, PSA 89.71, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OC(F)F
InChIKey: PUPOXPGISMEVTO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 468.46, ALogP 4.83, HBA 6, HBD 0, PSA 89.71, QED 0.38
Compound (SMILES): COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: FOVHZEYFEFEMLU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 412.51, ALogP 3.7, HBA 6, HBD 0, PSA 76.57, QED 0.42
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)CO)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: MYWMQEBETXCPSE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.52, ALogP 3.28, HBA 6, HBD 1, PSA 83.91, QED 0.41
Compound (SMILES): CN(C)c1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: CSCQYKSWRGHIBK-UHFFFAOYSA-N
Target: P2X 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 445.52, ALogP 4.3, HBA 6, HBD 0, PSA 83.72, QED 0.43
Compound (SMILES): COc1ccccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: XCMNERNWDVDWIX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 446.5, ALogP 4.63, HBA 6, HBD 0, PSA 89.71, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCCO
InChIKey: UYHZJWBZHLZLFQ-UHFFFAOYSA-N
Target: P2X 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 477.58, ALogP 4.67, HBA 6, HBD 1, PSA 83.91, QED 0.39
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: VHKPIPAKRFLIBJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.49, ALogP 4.84, HBA 5, HBD 0, PSA 76.82, QED 0.43
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: ONPOYOVKOBUGTR-UHFFFAOYSA-N
Target: P2X 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 447.56, ALogP 5.31, HBA 5, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: QLQNSLWSLJGHJZ-UHFFFAOYSA-N
Target: P2X 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 447.56, ALogP 5.31, HBA 5, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1ccccc1OCCO
InChIKey: DVRFHVSHZQINEG-UHFFFAOYSA-N
Target: P2X 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 477.58, ALogP 4.67, HBA 6, HBD 1, PSA 83.91, QED 0.39
Compound (SMILES): CSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2ccccc2OCCO)cc1
InChIKey: SUFJDWJGTMFJTQ-UHFFFAOYSA-N
Target: P2X 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 441.55, ALogP 3.67, HBA 6, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3nccs3)cc2)C1c1ccccc1OCCO
InChIKey: MQRJXZJKZGQVCQ-UHFFFAOYSA-N
Target: P2X 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 478.57, ALogP 4.07, HBA 7, HBD 1, PSA 96.8, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)C1c1ccccc1OCCO
InChIKey: SKEXRBMITBEXBW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 461.51, ALogP 4.21, HBA 6, HBD 1, PSA 97.05, QED 0.42
Compound (SMILES): Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)no1
InChIKey: MGJSEZZFSOTNSR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.52, ALogP 3.3, HBA 8, HBD 1, PSA 122.83, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)on1
InChIKey: ZIDAKXDCAWWKJK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 476.53, ALogP 3.91, HBA 7, HBD 1, PSA 109.94, QED 0.41
Compound (SMILES): CCc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: MKHYPVJGCJKOBX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.5, ALogP 4.79, HBA 5, HBD 0, PSA 80.48, QED 0.43
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: VHEMYVJLGFHTCK-UHFFFAOYSA-N
Target: P2X 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 431.49, ALogP 4.84, HBA 5, HBD 0, PSA 76.82, QED 0.43
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)nc1
InChIKey: FDHAYSXROXWARS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.48, ALogP 4.24, HBA 6, HBD 0, PSA 89.71, QED 0.44
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1
InChIKey: LLSQMHHWFSTKIE-UHFFFAOYSA-N
Target: P2X 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 430.5, ALogP 4.58, HBA 4, HBD 1, PSA 79.47, QED 0.47
Compound (SMILES): COc1ccccc1C1C2C(=O)C(C)(C)COC2(O)C(=O)N1c1ccc(-c2ccsc2)cn1
InChIKey: LHTPNMKBQSMAPX-UHFFFAOYSA-N
Target: P2X 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 464.54, ALogP 3.84, HBA 7, HBD 1, PSA 88.96, QED 0.63
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: BSMAFXDAUPICOA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 476.53, ALogP 4.26, HBA 7, HBD 0, PSA 98.94, QED 0.27
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)=C(N)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: OEAWDJCECNRYGY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 431.49, ALogP 4.27, HBA 6, HBD 1, PSA 98.66, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCC#N
InChIKey: RJDSCJGURDCQFI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 457.49, ALogP 4.13, HBA 7, HBD 0, PSA 113.5, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccc[n+]1[O-]
InChIKey: MISGVPYITHFBLI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 434.52, ALogP 4.56, HBA 5, HBD 1, PSA 84.55, QED 0.48
Compound (SMILES): CC(C)Oc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: AIJHJHDJVOVJQG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.53, ALogP 5.02, HBA 6, HBD 0, PSA 89.71, QED 0.38
Compound (SMILES): COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)nc1
InChIKey: KUEHHYWBXIVVJF-UHFFFAOYSA-N
Target: P2X 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 449.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.46, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1S(C)(=O)=O
InChIKey: UDCXPUZLQMFRFI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 480.54, ALogP 3.63, HBA 7, HBD 0, PSA 114.62, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1cccc[n+]1[O-]
InChIKey: USYMWIOXJSMHKD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.52, ALogP 3.94, HBA 5, HBD 0, PSA 81.39, QED 0.27
Compound (SMILES): COC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: ZFRZTMGSTVTHGF-UHFFFAOYSA-N
Target: P2X 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 505.59, ALogP 4.86, HBA 7, HBD 0, PSA 89.98, QED 0.26
Compound (SMILES): COC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: JNOPUACFKNUWKK-UHFFFAOYSA-N
Target: P2X 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 505.59, ALogP 4.86, HBA 7, HBD 0, PSA 89.98, QED 0.26
Compound (SMILES): COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: PBLWBFXYPFTGGY-UHFFFAOYSA-N
Target: P2X 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 448.54, ALogP 4.71, HBA 6, HBD 0, PSA 76.57, QED 0.42
Compound (SMILES): COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: XYQUSFSJSKTUIS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 448.54, ALogP 4.71, HBA 6, HBD 0, PSA 76.57, QED 0.42
Compound (SMILES): COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: NHUFTWRRJSHXFE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 432.48, ALogP 4.24, HBA 6, HBD 0, PSA 89.71, QED 0.44
Compound (SMILES): COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: LUDKIARNWOLDIR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.48, ALogP 4.24, HBA 6, HBD 0, PSA 89.71, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1ccccc1OCC(=O)O
InChIKey: ZQVMLJYLJAUYHT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 491.57, ALogP 4.77, HBA 6, HBD 1, PSA 100.98, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(=O)O
InChIKey: CPKFYCNPRLIMOP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 491.57, ALogP 4.77, HBA 6, HBD 1, PSA 100.98, QED 0.38
Compound (SMILES): COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)nc1
InChIKey: SLFAUUBWUXTUJK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.46, QED 0.43
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: XRLZWVMZVVNSFO-UHFFFAOYSA-N
Target: P2X 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 491.61, ALogP 5.33, HBA 6, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: CLVOUMBEQSSRFP-UHFFFAOYSA-N
Target: P2X 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 491.61, ALogP 5.33, HBA 6, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3nc4cc(OC)ccc4s3)C2c2ccccc2OCCO)cc1
InChIKey: BNFWNIHEMYQOBE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.57, ALogP 3.84, HBA 9, HBD 1, PSA 115.26, QED 0.2
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccccc2OCCO)cc1
InChIKey: MILBEHPYZMEKGY-UHFFFAOYSA-N
Target: P2X 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 532.57, ALogP 3.84, HBA 9, HBD 1, PSA 115.26, QED 0.2