lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c2ccccc12
InChIKey: LHEAAXNLFNVCGK-NDENLUEZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.46, ALogP 4.75, HBA 7, HBD 1, PSA 90.93, QED 0.46
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2OC)cc1C(F)(F)F
InChIKey: DHASDHHNGFZARQ-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.41, ALogP 4.19, HBA 7, HBD 1, PSA 90.93, QED 0.65
Compound (SMILES): N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1C(F)(F)F
InChIKey: SPUTVTJOEJRNBM-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 390.34, ALogP 4.69, HBA 5, HBD 1, PSA 79.19, QED 0.77
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SYOCFVXSOGJJLT-APSNUPSMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.37, ALogP 5, HBA 5, HBD 1, PSA 79.19, QED 0.73
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RKQWYTCBNBITFM-IUXPMGMMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.4, ALogP 5.09, HBA 6, HBD 1, PSA 88.42, QED 0.66
Compound (SMILES): COc1cc(Oc2ccc(C#N)c(C(F)(F)F)c2)ccc1/C=C1\SC(=O)NC1=O
InChIKey: OFHMHEXLLMJZTE-SOFYXZRVSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: VZIIWAONOJFYIG-APSNUPSMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.39, ALogP 4.71, HBA 7, HBD 1, PSA 97.65, QED 0.66
Compound (SMILES): N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)c3ccccc23)cc1C(F)(F)F
InChIKey: CIRQREHSLLSRKH-OCKHKDLRSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.4, ALogP 5.85, HBA 5, HBD 1, PSA 79.19, QED 0.52
Compound (SMILES): Cc1ccc(C)c(-c2cc(-c3ccc(O)cc3)nn2C)c1
InChIKey: IWYRPUOYJMGGCY-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.36, ALogP 4.08, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): Cc1cccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIKey: XIHYKDLGZJGNNS-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.4, HBA 4, HBD 2, PSA 72.19, QED 0.53
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(C(F)(F)F)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: XWXBWOXCLOZHNC-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.41, ALogP 4.05, HBA 6, HBD 3, PSA 126.56, QED 0.31
Compound (SMILES): CCc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: KALILXOQOUAXBI-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.46, ALogP 3.6, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1cc(C)cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: VWNCUXDSJPRQNU-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): COc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: JPTNNWGUNYMLDB-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): COc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc(OC)c1.[Na+]
InChIKey: UVDQUKJEPREIOX-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.46, ALogP 3.05, HBA 8, HBD 3, PSA 145.02, QED 0.31
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(F)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JHVHVHURZSEWBN-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.4, ALogP 3.17, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): CC1=CC(=O)C(C(C)C)=CC1=O
InChIKey: KEQHJBNSCLWCAE-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) by western blot analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 164.2, ALogP 1.67, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C(Cl)=C(CO)[C@@H](O)[C@H]1O
InChIKey: VPPZNGNUHCKCJC-HLTSFMKQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109
Measurement: IC50 = 36460 nM (pChEMBL 4.440000057220459)
Descriptors: MW 297.7, ALogP -0.83, HBA 8, HBD 4, PSA 130.31, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C(Br)=C(CO)[C@@H](O)[C@H]1O
InChIKey: LIUSJZUZERLEQH-HLTSFMKQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109
Measurement: IC50 = 60170 nM (pChEMBL 4.21999979019165)
Descriptors: MW 342.15, ALogP -0.67, HBA 8, HBD 4, PSA 130.31, QED 0.57
Compound (SMILES): NC(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIKey: WGDBJUJJRWABLD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells after 15 to 20 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.33, ALogP 2.26, HBA 5, HBD 1, PSA 62.94, QED 0.94
Compound (SMILES): NC(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
InChIKey: NYEIPJXITMQMTK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells after 15 to 20 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 280.2, ALogP 4.11, HBA 1, HBD 1, PSA 26.02, QED 0.9
Compound (SMILES): c1ccc2cc3c(Nc4cc[nH]n4)nnc(Nc4cc[nH]n4)c3cc2c1
InChIKey: CJERBWFIRUBKBS-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of human Cu-Zn superoxide dismutase assessed as inhibition of NADPH reduction
Measurement: IC50 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 342.37, ALogP 3.72, HBA 6, HBD 4, PSA 107.2, QED 0.37
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)CN1CCN(C2CCCCC2)CC1
InChIKey: JWRYZMCPPMCZRQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 385.55, ALogP 3.14, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1cccc2c1CCC[C@H]2NC(=O)CN1CCN(C2CCCCC2)CC1
InChIKey: JWRYZMCPPMCZRQ-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 385.55, ALogP 3.14, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1cccc2c1CCC[C@@H]2NC(=O)CN1CCN(C2CCCCC2)CC1
InChIKey: JWRYZMCPPMCZRQ-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 385.55, ALogP 3.14, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1cccc2c1CCCC2NCCN1CCN(C2CCCCC2)CC1
InChIKey: KNLPSXLZGRXFGB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 371.57, ALogP 3.61, HBA 4, HBD 1, PSA 27.74, QED 0.83
Compound (SMILES): COc1cccc2c1CCC[C@H]2NCCN1CCN(C2CCCCC2)CC1
InChIKey: KNLPSXLZGRXFGB-JOCHJYFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 371.57, ALogP 3.61, HBA 4, HBD 1, PSA 27.74, QED 0.83
Compound (SMILES): COc1cccc2c1CCC[C@@H]2NCCN1CCN(C2CCCCC2)CC1
InChIKey: KNLPSXLZGRXFGB-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 371.57, ALogP 3.61, HBA 4, HBD 1, PSA 27.74, QED 0.83
Compound (SMILES): COc1cccc2c1CCCC2N(C)CCN1CCN(C2CCCCC2)CC1
InChIKey: SSAJSQOSJKNLHZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.6, ALogP 3.95, HBA 4, HBD 0, PSA 18.95, QED 0.74
Compound (SMILES): COc1cccc2c1CCCC2OCCN1CCN(C2CCCCC2)CC1
InChIKey: UFLGEEOGQFUFKG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 372.55, ALogP 4.04, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): COc1cccc2c1CCC[C@H]2OCCN1CCN(C2CCCCC2)CC1
InChIKey: UFLGEEOGQFUFKG-HSZRJFAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 372.55, ALogP 4.04, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): COc1cccc2c1CCC[C@@H]2OCCN1CCN(C2CCCCC2)CC1
InChIKey: UFLGEEOGQFUFKG-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 372.55, ALogP 4.04, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): COc1cccc2c1OCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: OFHQJGZDDSMQBQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 372.55, ALogP 4.29, HBA 4, HBD 0, PSA 24.94, QED 0.74
Compound (SMILES): COc1cccc2c(NC(=O)CN3CCN(C4CCCCC4)CC3)cccc12
InChIKey: BICKWTLGNVACLU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 381.52, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1cccc2c(NCCN3CCN(C4CCCCC4)CC3)cccc12
InChIKey: VWZXLABWDKMFBY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 367.54, ALogP 4.21, HBA 4, HBD 1, PSA 27.74, QED 0.83
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@@H](N(C)C)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LPEAGSAYLJMKRG-RBBKRZOGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 519.51, ALogP 6.49, HBA 2, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@@H](N(C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HVRBWBAGGZQXPZ-XORNHQRDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 533.53, ALogP 7.05, HBA 2, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@H](N(C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HVRBWBAGGZQXPZ-FQQGMQMYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 533.53, ALogP 7.05, HBA 2, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCC2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FPWCNBSUXRQTLF-JTHBVZDNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 531.52, ALogP 6.63, HBA 2, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DEVSGOOMIYSMNC-OUPRXKBMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 545.54, ALogP 7.2, HBA 2, HBD 0, PSA 26.79, QED 0.38
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@H](N2CCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DEVSGOOMIYSMNC-CUHUQNRHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 545.54, ALogP 7.2, HBA 2, HBD 0, PSA 26.79, QED 0.38
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCCC2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XACOBIOIYOTECX-LADGPHEKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 545.54, ALogP 7.03, HBA 2, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VFQCOOQOMVQYEV-FMNCTDSISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 559.57, ALogP 7.59, HBA 2, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@H](N2CCCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VFQCOOQOMVQYEV-DVKBMCPXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 559.57, ALogP 7.59, HBA 2, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: XHZRREUKUVJSDC-AZGAKELHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 602.59, ALogP 6.09, HBA 3, HBD 0, PSA 47.1, QED 0.4
Compound (SMILES): CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: XGGTZCKQRWXCHW-WMTVXVAQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 616.62, ALogP 6.65, HBA 3, HBD 0, PSA 47.1, QED 0.36
Compound (SMILES): CC(=O)N1CCN([C@@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: XGGTZCKQRWXCHW-DSSGHVNRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 616.62, ALogP 6.65, HBA 3, HBD 0, PSA 47.1, QED 0.36
Compound (SMILES): CN[C@H]1CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIKey: QXLDKHMFTCJJTH-PZJWPPBQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 505.48, ALogP 6.15, HBA 2, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@@H](NC2CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VPSGABLRZGFPPI-CFJRQAHESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 545.54, ALogP 7.24, HBA 2, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@@H](NC2CCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZRNRBAIQIBQHNF-WSNNEZGNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 559.57, ALogP 7.63, HBA 2, HBD 1, PSA 35.58, QED 0.38
Compound (SMILES): COCCN[C@H]1CCN(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIKey: PBEASVYBIYWASR-OUPRXKBMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 563.56, ALogP 6.73, HBA 3, HBD 1, PSA 44.81, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: FARGPDWBASZQBS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 336.35, ALogP 4.56, HBA 3, HBD 0, PSA 62.45, QED 0.69
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(-c5ccccc5)cc4)ccc2c13
InChIKey: BRYQRJBYNBYHAH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.42, ALogP 5.92, HBA 3, HBD 0, PSA 62.45, QED 0.43
Compound (SMILES): COc1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: MTVXIMCLUYDUHS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 352.35, ALogP 4.26, HBA 4, HBD 0, PSA 71.68, QED 0.71
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: LQPUNUIMIHGZEE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 364.4, ALogP 5.38, HBA 3, HBD 0, PSA 62.45, QED 0.63
Compound (SMILES): CN(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: JMXGHXAEFGLVRZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 365.39, ALogP 4.32, HBA 4, HBD 0, PSA 65.69, QED 0.69
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: JWYGLQPJXUFCTO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 392.46, ALogP 5.94, HBA 3, HBD 0, PSA 62.45, QED 0.55
Compound (SMILES): Cc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: LBKGRTQSOMJWJJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.42, ALogP 4.92, HBA 3, HBD 0, PSA 53.22, QED 0.66
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(-c5ccccc5)cc4)ccc2c13
InChIKey: BQKPLJHLJLIZCH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 414.49, ALogP 6.28, HBA 3, HBD 0, PSA 53.22, QED 0.4
Compound (SMILES): COc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: UQVOXUZIGHRSOD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.42, ALogP 4.62, HBA 4, HBD 0, PSA 62.45, QED 0.68
Compound (SMILES): CC(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: XDEBKMIEFZVMFB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380.47, ALogP 5.73, HBA 3, HBD 0, PSA 53.22, QED 0.58
Compound (SMILES): CN(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: XVVZVKUEVUGNGO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.46, ALogP 4.68, HBA 4, HBD 0, PSA 56.46, QED 0.66
Compound (SMILES): CCC(C)(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: HFPAJOBPOFBWTH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 408.53, ALogP 6.3, HBA 3, HBD 0, PSA 53.22, QED 0.51
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(Br)cc4)ccc2c13
InChIKey: CUHJCLMNTIZWTC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 417.29, ALogP 5.37, HBA 3, HBD 0, PSA 53.22, QED 0.56
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: FNSJVQXUTIKAPS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.41, ALogP 4.19, HBA 4, HBD 1, PSA 79.24, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: YLXOHYYZBORDAJ-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 433.55, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.73
Compound (SMILES): CO[C@@]12CC[C@H](NCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YHKUQEWICWSOTO-BSCZKGNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.44, ALogP 0.87, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): CO[C@@]12CC[C@@H](NCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YHKUQEWICWSOTO-SWJKATBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 374.44, ALogP 0.87, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NCC(=O)OC(C)(C)C)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: OGJKCDKDZJMBOT-MINMQMFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.7, ALogP 4.13, HBA 7, HBD 2, PSA 80.26, QED 0.39
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NCC(=O)OC(C)(C)C)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: OGJKCDKDZJMBOT-XMCDHTSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 534.7, ALogP 4.13, HBA 7, HBD 2, PSA 80.26, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)CN[C@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ITGCFKQZXLLSPY-DFHLVPMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 574.76, ALogP 4.91, HBA 7, HBD 2, PSA 80.26, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)CN[C@@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ITGCFKQZXLLSPY-YVIDWFBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 574.76, ALogP 4.91, HBA 7, HBD 2, PSA 80.26, QED 0.31
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Br)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: DUNBUPMREGAXTH-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.3, ALogP 3.8, HBA 6, HBD 3, PSA 126.56, QED 0.31
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc(F)cc(F)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: WBOASFCKBZUSCG-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.39, ALogP 3.31, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Cc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: WPEBHFBKRCKQPE-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.53, ALogP 4.63, HBA 6, HBD 3, PSA 126.56, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Oc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: IVOATEIGKYHDTK-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.51, ALogP 4.83, HBA 7, HBD 3, PSA 135.79, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)c(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MCKJYYAMHDVPNB-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.42, ALogP 2.44, HBA 8, HBD 5, PSA 184.09, QED 0.17
Compound (SMILES): Cc1c(N)cccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: LTMOSACQMZBZDT-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.45, ALogP 2.93, HBA 7, HBD 4, PSA 152.58, QED 0.29
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: DHHMYWVFMSHEIP-UHFFFAOYSA-L
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: FZKKCSCTZRPZIE-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 557.38, ALogP 4.27, HBA 10, HBD 4, PSA 177.26, QED 0.18
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(O)nc(O)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: GJMBLLXANUDGDH-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 520.48, ALogP 2.37, HBA 12, HBD 6, PSA 217.72, QED 0.14
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(O)nc(O)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: GVOXJNFFTBQRER-UHFFFAOYSA-L
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 600.55, ALogP 1.62, HBA 14, HBD 7, PSA 272.09, QED 0.11
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: QAALSTRPFRCOGF-WJRMKIIVSA-J
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): CCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1CC(=O)O.O
InChIKey: AHWOGMYVGNUCOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.49, ALogP 4.29, HBA 3, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): COc1cccc2c1CC(C(=O)N[C@H]1C[C@@H]1c1ccccc1)CC2
InChIKey: GWFJJCPRJHUFIT-QIONWKSUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.47, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)c1ccc2nonc2c1
InChIKey: XLYDBSIMZKYIRB-OCCSQVGLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.51, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1nc2cc(NC(=O)N[C@H]3C[C@@H]3c3ccccc3)ccc2o1
InChIKey: HVLSJQKDRGRVML-CABCVRRESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in cell free system
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 307.35, ALogP 3.81, HBA 3, HBD 2, PSA 67.16, QED 0.77
Compound (SMILES): CN(C)c1ccc(CNC(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: TZFDVQWMLQOJIG-MSOLQXFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.11, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): O=C(NC1CCN(c2ccccc2)CC1)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OKBCQVXLHZLMAA-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in cell free system
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 335.45, ALogP 3.51, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CN(CCc3ccccc3)CC[C@H]21)C1CCCCC1
InChIKey: DLXZVKWMYKRVCU-OXCBMLQPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 454.66, ALogP 2.82, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)NC1CCC[C@H]2SC[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O
InChIKey: YYBUDMKKCZIZQP-TZLDQEOQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP by FP assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 470.6, ALogP 1.67, HBA 7, HBD 3, PSA 108.36, QED 0.59
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-COPXMSODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-OSKDUBLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C/C=C\c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-UHIGXLHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C/C=C\c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-AHVZZWSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-NKLOVNSTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-NRGKQQJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-KSLSOLTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-IXLCJGDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-IYRWTZQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-WYQCVQSYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-VIEYARBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-XJAGKKIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@H]1CN(CC2CC2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ZBKMHZDNQWQSNM-MBIJVFHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 335.49, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1cc(NC(=O)C2CCCO2)ccc1NC(=O)c1ccccc1Cl
InChIKey: IMVLLDUKTUXHTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.82, ALogP 3.72, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): COc1cc(NC(=O)c2nccs2)ccc1NC(=O)c1ccccc1Cl
InChIKey: JXIFIARMNWESKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.85, ALogP 4.31, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2cscn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: XMPKEIYDTXWNTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 387.85, ALogP 4.31, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: RZZCVJKQCRSTKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): COc1cc(NC(=O)c2cnccn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: BGCVQXIDOHQTKF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 382.81, ALogP 3.64, HBA 5, HBD 2, PSA 93.21, QED 0.7