lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)ccc1=O
InChIKey: CRMSINMAJOZLNY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 340.43, ALogP 2.24, HBA 6, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): Cn1nc(-c2ccc(OC3CCN(C4CCCC4)CC3)nc2)ccc1=O
InChIKey: HTFPNFFVMNUPNX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.45, ALogP 2.63, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): CC(C)n1nc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)ccc1=O
InChIKey: AZFRDBSLRWKFPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 368.48, ALogP 3.28, HBA 6, HBD 0, PSA 60.25, QED 0.81
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)nn1-c1ccccn1
InChIKey: XORDKZQUPKXDPX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 403.49, ALogP 3.09, HBA 7, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): O=C1CCC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN1
InChIKey: UYWAHPMVNASMBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 327.43, ALogP 2.7, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O
InChIKey: AUNMHWAGSWQKHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.48, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)nc2)=NNC1=O
InChIKey: HAZFQOBHDUWTML-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 356.47, ALogP 2.73, HBA 5, HBD 1, PSA 66.82, QED 0.9
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)c(F)c2)=NNC1=O
InChIKey: YDPKOPVWGHCUAF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 373.47, ALogP 3.47, HBA 4, HBD 1, PSA 53.93, QED 0.88
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: CSSVMZXGVYOUCF-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 341.46, ALogP 2.94, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): C[C@H]1CC(=O)NN=C1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: CSSVMZXGVYOUCF-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 341.46, ALogP 2.94, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cn1c2c(c3cccc(S(=O)(=O)c4ccccc4)c31)C1CCC(C2)N1
InChIKey: OUVSIXANZHJSBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.46, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): Cn1c2c(c3ccc(S(=O)(=O)c4ccccc4)cc31)C1CCC(C2)N1
InChIKey: KJKURLQGTARUPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 352.46, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCC(C2)N1
InChIKey: LKNYHWXHAONTOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 352.46, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): CN1C2CCC1c1c(n(C)c3ccc(S(=O)(=O)c4ccccc4)cc13)C2
InChIKey: IFBOMCGSZBBKMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 366.49, ALogP 3.7, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): CCN1C2CCC1c1c(n(C)c3ccc(S(=O)(=O)c4ccccc4)cc13)C2
InChIKey: UTRZRTWCKQEHFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 380.51, ALogP 4.09, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2[nH]c3c(c2c1)C1CCC(C3)N1
InChIKey: QKOFDMKHVZSPIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 338.43, ALogP 3.35, HBA 3, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): CCn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCC(C2)N1
InChIKey: FCPDVNONMCOEMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.49, ALogP 3.84, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): CC(C)n1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCC(C2)N1
InChIKey: LFEAFGOATXWVAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.51, ALogP 4.4, HBA 4, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4F)ccc31)C1CCC(C2)N1
InChIKey: VNXPNBKXJFLXQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 370.45, ALogP 3.5, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(F)c4)ccc31)C1CCC(C2)N1
InChIKey: GTPXAZMVRSAQCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 370.45, ALogP 3.5, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc(F)cc4)ccc31)C1CCC(C2)N1
InChIKey: DYIARSQFUAIKJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 370.45, ALogP 3.5, HBA 4, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4Cl)ccc31)C1CCC(C2)N1
InChIKey: DCRNVIQIHXGGBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 386.9, ALogP 4.01, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(Cl)c4)ccc31)C1CCC(C2)N1
InChIKey: DCGVXRIATHGRTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 386.9, ALogP 4.01, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc(Cl)cc4)ccc31)C1CCC(C2)N1
InChIKey: VOFKAUFBGMAVBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.9, ALogP 4.01, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)ccc31)C1CCC(C2)N1
InChIKey: WSRBKUJVSSSBNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 420.46, ALogP 4.38, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)(F)F)c4)ccc31)C1CCC(C2)N1
InChIKey: MXQRYUKHQQGBEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 436.46, ALogP 4.26, HBA 5, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(N)c4)ccc31)C1CCC(C2)N1
InChIKey: FMGVKMYXCXDASO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 367.47, ALogP 2.94, HBA 5, HBD 2, PSA 77.12, QED 0.68
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(O)c4)ccc31)C1CCC(C2)N1
InChIKey: JEYBNNVZHSMLCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.46, ALogP 3.07, HBA 5, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(C#N)c4)ccc31)C1CCC(C2)N1
InChIKey: SRJDLGFCKJGRDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 377.47, ALogP 3.23, HBA 5, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccn4)ccc31)C1CCC(C2)N1
InChIKey: ICSWGEYUPVMDJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.45, ALogP 2.76, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccnc4)ccc31)C1CCC(C2)N1
InChIKey: XGOQVTSRPAIGHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 353.45, ALogP 2.76, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccncc4)ccc31)C1CCC(C2)N1
InChIKey: ZYXCONLULJQDHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 2.76, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccsc4)ccc31)C1CCC(C2)N1
InChIKey: IAZXBSIMCBQTFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 358.49, ALogP 3.42, HBA 5, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): Cn1ccc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)n1
InChIKey: GTRGUNZMBJAFED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 356.45, ALogP 2.09, HBA 6, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4cccc4)ccc31)C1CCC(C2)N1
InChIKey: UJWBECOMJZTGRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 341.44, ALogP 2.57, HBA 5, HBD 1, PSA 56.03, QED 0.78
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccccc54)ccc31)C1CCC(C2)N1
InChIKey: UBEQSQLTEHXJHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 391.5, ALogP 3.72, HBA 5, HBD 1, PSA 56.03, QED 0.57
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4c[nH]c5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: BESNZYMZQGHFDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 391.5, ALogP 3.84, HBA 4, HBD 2, PSA 66.89, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIKey: VTQVACSHPOPMES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 391.5, ALogP 3.84, HBA 4, HBD 2, PSA 66.89, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4csc5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: MEFVQAOSGXKVKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 408.55, ALogP 4.58, HBA 5, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): Cn1cc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c2ccccc21
InChIKey: SMBXZRPOITXFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 405.52, ALogP 3.85, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Nc1cc(-c2ccccc2-c2ccccc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: HRMZAIBRKUDTCG-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 8264 nM (pChEMBL 5.079999923706055)
Descriptors: MW 500.43, ALogP 7.52, HBA 4, HBD 2, PSA 70.83, QED 0.27
Compound (SMILES): Nc1cc(-c2cccc(-c3ccccc3)c2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: RVYBFSBFZMKPKF-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.43, ALogP 7.52, HBA 4, HBD 2, PSA 70.83, QED 0.27
Compound (SMILES): Nc1cc(-c2ccc(-c3ccccc3)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: UERYIBXZKVQDJW-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 500.43, ALogP 7.52, HBA 4, HBD 2, PSA 70.83, QED 0.27
Compound (SMILES): Nc1cc(-c2ccc(OCC(F)(F)F)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: DXVJLIKDWGNXEH-NRFANRHFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 3623 nM (pChEMBL 5.440000057220459)
Descriptors: MW 522.36, ALogP 6.8, HBA 5, HBD 2, PSA 80.06, QED 0.3
Compound (SMILES): CC(C)(N)C(=O)Nc1cc(-c2ccc(OCC(F)(F)F)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: BAUOIBKYDAJGMV-QHCPKHFHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 2553 nM (pChEMBL 5.590000152587891)
Descriptors: MW 607.46, ALogP 6.89, HBA 6, HBD 3, PSA 109.16, QED 0.21
Compound (SMILES): Nc1c(N2CCN(Cc3ccccc3)CC2)ncnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: OCEHIXGDNPFBMF-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 3882 nM (pChEMBL 5.409999847412109)
Descriptors: MW 523.47, ALogP 4.91, HBA 7, HBD 2, PSA 90.2, QED 0.38
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCN(Cc5ccccc5)CC4)ncn3)[nH]c2cc1Cl
InChIKey: RSWAXFJUHZPQHD-QHCPKHFHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 508.46, ALogP 5.32, HBA 6, HBD 1, PSA 64.18, QED 0.39
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(NCc4ccccc4)ncn3)[nH]c2cc1Cl
InChIKey: UHQQRAGZDMALFK-IBGZPJMESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 3449 nM (pChEMBL 5.460000038146973)
Descriptors: MW 439.35, ALogP 5.61, HBA 5, HBD 2, PSA 69.73, QED 0.42
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(NCCc4ccccc4)ncn3)[nH]c2cc1Cl
InChIKey: ADPYAKUONWETJV-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.38, ALogP 5.66, HBA 5, HBD 2, PSA 69.73, QED 0.39
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(NCC4CCCCC4)ncn3)[nH]c2cc1Cl
InChIKey: KIMWEHQKUGORFU-IBGZPJMESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.4, ALogP 5.99, HBA 5, HBD 2, PSA 69.73, QED 0.5
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(F)ccc3c2)[C@H]1C(=O)O
InChIKey: NMMLGUQOAAMDIH-UONOGXRCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 346.31, ALogP 0.93, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)ccc3c2)[C@H]1C(=O)O
InChIKey: SIRMMAWSCSENGB-UONOGXRCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.22, ALogP 1.55, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)ccc3c2)[C@H]1C(=O)O
InChIKey: ZTLAEJCVKCGGDN-UONOGXRCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.22, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(-c4ccccc4)ccc3c2)[C@H]1C(=O)O
InChIKey: WMGWFXOUJQIMSL-VQTJNVASSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.42, ALogP 2.46, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)CCc2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: NBUCTWIXCOYPEG-DLBZAZTESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 356.38, ALogP 1.11, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): O=C(O)c1ccc2cc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)ccc2c1
InChIKey: GOFFUPQTVAPLMS-UONOGXRCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.33, ALogP 0.49, HBA 5, HBD 4, PSA 144.24, QED 0.61
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: QRJSONBPAALFIP-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 398.37, ALogP 1, HBA 5, HBD 4, PSA 144.24, QED 0.58
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TVNLKZYBKGEOFT-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.38, ALogP 1.04, HBA 4, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(/N=N/c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: OWLCQDZNALVPKV-BQLLGCRXSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 382.38, ALogP 2.05, HBA 6, HBD 3, PSA 131.66, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(CCc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: INAKTDQXBPZAQJ-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 1.42, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Cl)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: IZUWZAUWGBOBHK-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.83, ALogP 2.6, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: HUVFBBHRFWAJAA-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: OETACQDMBICFOM-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 504.28, ALogP 2.55, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc4ccccc4cc3c2)[C@H]1C(=O)O
InChIKey: HFLLLNMKIQKDKS-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: IWWXIZOMXGOTPP-MSOLQXFVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-CYBMUJFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): COCCCNc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: OAGUACDMKFCQII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 500.67, ALogP 4.44, HBA 8, HBD 1, PSA 95.34, QED 0.43
Compound (SMILES): COCCCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: KCFUIARDPPWZRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 501.65, ALogP 4.4, HBA 8, HBD 0, PSA 92.54, QED 0.4
Compound (SMILES): COCCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: KCLWHSMQNYGDHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 487.62, ALogP 4.01, HBA 8, HBD 0, PSA 92.54, QED 0.44
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(OCCCO)c3)ccc2n1CC1CCOCC1
InChIKey: PALXBJLRVCZZDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 487.62, ALogP 3.75, HBA 8, HBD 1, PSA 103.54, QED 0.48
Compound (SMILES): COCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: VDWODMZVUHYEHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 485.65, ALogP 4.57, HBA 7, HBD 0, PSA 83.31, QED 0.43
Compound (SMILES): CC(=O)NCCCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: VGUGWQIQYFHRIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 540.73, ALogP 4.84, HBA 7, HBD 1, PSA 103.18, QED 0.37
Compound (SMILES): CC(=O)NCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: BQVOMBBRESRGRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 498.65, ALogP 3.67, HBA 7, HBD 1, PSA 103.18, QED 0.53
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCNCC1
InChIKey: FGXSFAPEIMHFJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.55, ALogP 4.45, HBA 5, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C=O)CC1
InChIKey: LFAUVYPVNHRQIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 473.56, ALogP 4.32, HBA 5, HBD 0, PSA 72.27, QED 0.56
Compound (SMILES): CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1
InChIKey: YSRPUVLRLQPVGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.59, ALogP 4.71, HBA 5, HBD 0, PSA 72.27, QED 0.59
Compound (SMILES): CCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1
InChIKey: DBZDXLVCZLZWKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.62, ALogP 5.1, HBA 5, HBD 0, PSA 72.27, QED 0.53
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C(=O)C(F)(F)F)CC1
InChIKey: OMBJIPQFOFIAMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 541.56, ALogP 5.25, HBA 5, HBD 0, PSA 72.27, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCCN(CCc2ccccc2)C1)C1CCCCC1
InChIKey: CAFLULIZDAEVDZ-OYDLWJJNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.65, ALogP 2.87, HBA 4, HBD 3, PSA 73.47, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C(C)(C)C
InChIKey: FGMGPEMCJNZRKA-YSIASYRMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.58, ALogP 1.95, HBA 4, HBD 3, PSA 73.47, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@H]1CCCN(CCc2ccccc2)C1)C1CCCCC1
InChIKey: RWKIHDWZCLNFLG-OYDLWJJNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.65, ALogP 2.82, HBA 4, HBD 2, PSA 64.68, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CC(c2ccccc2)c2ccccc2)C1)C1CCCCC1
InChIKey: GQJLIRHSQMGXCE-HTZJHERLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 504.72, ALogP 4.07, HBA 4, HBD 3, PSA 73.47, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN([C@@H]2CCCc3ccccc32)C1)C1CCCCC1
InChIKey: HSPPIBVGDAZBBT-UGZNWAIPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.66, ALogP 3.32, HBA 4, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(C)(C)C
InChIKey: MIAPTUPYMQWRAF-XYJFISCASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 438.59, ALogP 1.09, HBA 5, HBD 3, PSA 107.61, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1)C(C)(C)C
InChIKey: SZUDGASAKVXRDH-YTQUADARSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 452.62, ALogP 1.24, HBA 5, HBD 3, PSA 107.61, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2F)C1)C1CCCCC1
InChIKey: DWCMJOABGJQOPI-HARLFGEKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 446.61, ALogP 2.62, HBA 4, HBD 3, PSA 73.47, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(F)c2)C1)C1CCCCC1
InChIKey: FVHUOYRFKRONMN-TZYHBYERSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.61, ALogP 2.62, HBA 4, HBD 3, PSA 73.47, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C1CCCCC1
InChIKey: IELLGYJMVPHBIT-TZYHBYERSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.61, ALogP 2.62, HBA 4, HBD 3, PSA 73.47, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C
InChIKey: AYWNCKNJOIZDHZ-FFZOFVMBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.57, ALogP 2.09, HBA 4, HBD 3, PSA 73.47, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2OC)C1)C(C)(C)C
InChIKey: UYPSMBAVTSRKEO-HFSMHLIXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 432.61, ALogP 1.96, HBA 5, HBD 3, PSA 82.7, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(C)(C)C
InChIKey: MAJXWKOVYWMCLN-HFSMHLIXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 432.61, ALogP 1.96, HBA 5, HBD 3, PSA 82.7, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(OC)cc2)C1)C(C)(C)C
InChIKey: ATHKJBIDRCZNEI-HFSMHLIXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.61, ALogP 1.96, HBA 5, HBD 3, PSA 82.7, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(C)(C)C
InChIKey: NRCKEKHBXPOXNH-FFZOFVMBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 437.03, ALogP 2.6, HBA 4, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Br)cc2)C1)C(C)(C)C
InChIKey: WXJRCVBUKYXHLD-FFZOFVMBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 481.48, ALogP 2.71, HBA 4, HBD 3, PSA 73.47, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C
InChIKey: SDGMUWHPAOSSST-SESVDKBCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.61, ALogP 2.26, HBA 4, HBD 3, PSA 73.47, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(O)cc2)C1)C(C)(C)C
InChIKey: ORLJFZJKOXJMPA-XKGZKEIXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 418.58, ALogP 1.65, HBA 5, HBD 4, PSA 93.7, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc([N+](=O)[O-])cc2)C1)C(C)(C)C
InChIKey: QAEZJDXRJBVTSY-XKGZKEIXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.58, ALogP 1.86, HBA 6, HBD 3, PSA 116.61, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C(F)(F)F)cc2)C1)C(C)(C)C
InChIKey: ALFIBOPSIAUNIQ-FFZOFVMBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.58, ALogP 2.97, HBA 4, HBD 3, PSA 73.47, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccn2)C1)C(C)(C)C
InChIKey: PVWUDIJTUZCOMT-YTQUADARSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 > 370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 403.57, ALogP 1.34, HBA 5, HBD 3, PSA 86.36, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccncc2)C1)C(C)(C)C
InChIKey: QHBDOQQBLXFBQV-YTQUADARSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 > 370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 403.57, ALogP 1.34, HBA 5, HBD 3, PSA 86.36, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2c[nH]c3ccccc23)C1)C(C)(C)C
InChIKey: YUXKBKWDURSUJP-LQBOVUBWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 441.62, ALogP 2.43, HBA 4, HBD 4, PSA 89.26, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C[C@@H]2CC[C@H]1N(CCc1ccccc1)C2)C1CCCCC1
InChIKey: GBQXNBCXOOCMBG-GILAWRQCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to GST-tagged BIR3 domain of XIAP by isothermal titration calorimetry
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.66, ALogP 2.87, HBA 4, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cn2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: HZPMUTPHALEEEE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 552.44, ALogP 5.14, HBA 6, HBD 3, PSA 134.69, QED 0.28
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)nc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: RSCMJNRGRJPGKI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 552.44, ALogP 5.14, HBA 6, HBD 3, PSA 134.69, QED 0.28
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc3c(CC(=O)O)c[nH]c3c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: ZFLFAKSJIZMXBZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 590.49, ALogP 6.22, HBA 5, HBD 4, PSA 137.59, QED 0.15
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc3c(ccn3CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: WPAOLAILIROHNR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.49, ALogP 6.16, HBA 6, HBD 3, PSA 126.73, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc3c(c2)OCC3CC(=O)O)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: VAKABXSYVOUWBA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 593.49, ALogP 6.07, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc3c(CC(=O)O)coc3c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: XVXNUJYPJKAXJS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 591.47, ALogP 6.49, HBA 6, HBD 3, PSA 134.94, QED 0.17
Compound (SMILES): CCCCNC(=O)c1ccc(Cc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: SEFUUBHRADLDJQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 579.5, ALogP 5.55, HBA 5, HBD 3, PSA 121.8, QED 0.24