lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: AXQBEPVIJABGNW-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.55, ALogP 4.64, HBA 7, HBD 2, PSA 80.62, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: AXQBEPVIJABGNW-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.55, ALogP 4.64, HBA 7, HBD 2, PSA 80.62, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCSCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: PYORKCIXTGLRQL-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCSCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: PYORKCIXTGLRQL-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): CN1CCN(CCOc2ccc([C@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)cc2)CC1
InChIKey: MTMBGVPCVUHLQO-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): CN1CCN(CCOc2ccc([C@@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)cc2)CC1
InChIKey: MTMBGVPCVUHLQO-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): O=C1CCC(=O)N1CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OFYCPZYSYANJMI-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.52, ALogP 4.45, HBA 7, HBD 2, PSA 105.53, QED 0.5
Compound (SMILES): O=C1CCC(=O)N1CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OFYCPZYSYANJMI-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.52, ALogP 4.45, HBA 7, HBD 2, PSA 105.53, QED 0.5
Compound (SMILES): O=C1CCC(=O)N1CCCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: BAQUULQYEAYXFF-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.55, ALogP 4.84, HBA 7, HBD 2, PSA 105.53, QED 0.36
Compound (SMILES): O=C1CCC(=O)N1CCCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: BAQUULQYEAYXFF-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.55, ALogP 4.84, HBA 7, HBD 2, PSA 105.53, QED 0.36
Compound (SMILES): OCCOc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: ZWJVWQRDPFBRFW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.45, ALogP 4.3, HBA 6, HBD 3, PSA 88.38, QED 0.59
Compound (SMILES): OCCCOc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: DVEXRUSVKFNKTJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 4.69, HBA 6, HBD 3, PSA 88.38, QED 0.51
Compound (SMILES): COC(=O)COc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: JTNRUVDDTQIJPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 4.48, HBA 7, HBD 2, PSA 94.45, QED 0.57
Compound (SMILES): O=C(O)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RWWFDZJGSZMIEY-AREMUKBSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 4.78, HBA 6, HBD 3, PSA 105.45, QED 0.52
Compound (SMILES): O=C(O)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RWWFDZJGSZMIEY-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 4.78, HBA 6, HBD 3, PSA 105.45, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: YLXFTHBZFPHABL-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: YLXFTHBZFPHABL-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1cccc(OCCN3CCCCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: XGYIXXBEYYYIGU-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1cccc(OCCN3CCCCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: XGYIXXBEYYYIGU-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): CN1CCN(CCOc2cccc([C@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)c2)CC1
InChIKey: YOSGIAVXRSUEKW-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): CN1CCN(CCOc2cccc([C@@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)c2)CC1
InChIKey: YOSGIAVXRSUEKW-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: IYLBPELTTFJGJQ-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc([C@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OWFHDXINKUZAPM-HHHXNRCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1
InChIKey: DBEOMZGGGVXFHZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.35, ALogP 3.14, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): COc1ccccc1OCCNCC1CSC(c2ccccc2)(c2ccccc2)S1
InChIKey: FGBDGNKVRNLYDB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 437.63, ALogP 5.41, HBA 5, HBD 1, PSA 30.49, QED 0.45
Compound (SMILES): Clc1ccc2c(n1)O[C@@]13CC[C@@H]1NC[C@@H]23
InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nAChR (unknown origin) expressed in HEK cell membranes after 4 hrs by liquid scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCCCC2)c1=O
InChIKey: HKAVWQNLXOMWLR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 2.16, HBA 7, HBD 0, PSA 83.92, QED 0.76
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(F)c(Cl)c1
InChIKey: RITZJRAUYHPYLW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 339.84, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccnc1
InChIKey: SVLJLEACLLUCRC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 288.4, ALogP 2.2, HBA 3, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccncc1
InChIKey: HDJCZKUMAPSZET-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 288.4, ALogP 2.2, HBA 3, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): O=c1n(CCN2CCCCCC2)ccn1-c1cccc(Cl)c1
InChIKey: RHJBKBICPFYODT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.84, ALogP 3.17, HBA 4, HBD 0, PSA 30.17, QED 0.87
Compound (SMILES): O=S1(=O)N(CCN2CCCCCC2)CCN1c1cccc(Cl)c1
InChIKey: VRQBYXDBZXNLRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 357.91, ALogP 2.58, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): O=c1n(CCCN2CCCCCC2)ccn1-c1cccc(Cl)c1
InChIKey: RHSCKLKHJPKZNP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 333.86, ALogP 3.56, HBA 4, HBD 0, PSA 30.17, QED 0.84
Compound (SMILES): CN1CCc2ccccc2Cc2c[nH]c3cccc(c23)CC1
InChIKey: MSXGPWPTXORIBR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]radioligand from human recombinant dopamine D3 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CN1CCc2ccccc2Cc2c([nH]c3ccccc23)CC1
InChIKey: CYMMDQPIVHDAPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CCCC1
InChIKey: QSICSVCKHDCRGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.35, ALogP 1.8, HBA 7, HBD 3, PSA 138.44, QED 0.71
Compound (SMILES): CC(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: QYBCKBVSSSDGAB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.38, ALogP 2.04, HBA 7, HBD 3, PSA 138.44, QED 0.7
Compound (SMILES): CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: CJHXBFSJXDUJHP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.41, ALogP 2.43, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: XRTCZMPGERZCKE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1cccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: WNJWFQHRCYRXOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): COc1ccccc1CCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: YKCXYNCLHSMBJV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.52, ALogP 4.53, HBA 4, HBD 1, PSA 39.72, QED 0.53
Compound (SMILES): CCCc1cc(-c2cccc(C(C)(C)C)c2)nc(C#N)n1
InChIKey: UFQYUTMOGQOOFL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 4.27, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cccc(C3CCCC3)c2)nc(C#N)n1
InChIKey: ASFRYMKNZGDSTP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.4, ALogP 4.63, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2cccc(S(C)(=O)=O)c2)nc(C#N)n1
InChIKey: UXVCQUAZYFJMPX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.37, ALogP 2.37, HBA 5, HBD 0, PSA 83.71, QED 0.87
Compound (SMILES): CCCc1cc(-c2cccc(C)c2)nc(C#N)n1
InChIKey: LWTLVKKUNGVFHE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 237.31, ALogP 3.28, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccc(Cl)c1
InChIKey: HVSRNYNPOUFDNJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 293.8, ALogP 2.72, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCCNC2)CCN1c1cccc(Cl)c1
InChIKey: FRYFTASOYSPSFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 293.8, ALogP 2.58, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCNCC2)CCN1c1cccc(Cl)c1
InChIKey: GBXGGFJVHZPNGD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 293.8, ALogP 2.58, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccc(C(F)(F)F)c1
InChIKey: AREYZFZATPKFNP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.35, ALogP 3.09, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccnc1
InChIKey: GDBWCGSXGHDTJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 260.34, ALogP 1.47, HBA 3, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): c1ccc(N2CCN(CC3CCCCN3)C2)cc1
InChIKey: HVBAGGJDXDXSAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 245.37, ALogP 1.91, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12
InChIKey: VCIZMGNKKFEEHA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 295.34, ALogP 3.67, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): c1ccc2c(c1)CCN1Cc3cccc4[nH]cc(c34)C21
InChIKey: VAGUGVHWYBXLRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]radioligand from human recombinant dopamine D3 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 3.63, HBA 1, HBD 1, PSA 19.03, QED 0.65
Compound (SMILES): c1ccc2c(c1)CCN1CCc3[nH]c4ccccc4c3C21
InChIKey: RKVOQFDZLRUOCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cccc4[nH]cc(c34)C21
InChIKey: BOVIKQWJNPOZRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 4458 nM (pChEMBL 5.349999904632568)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2c[nH]c3cccc(c23)C1
InChIKey: IIKPRPQRMUVZMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]radioligand from human recombinant dopamine D3 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): O=C(O)C1=C(NC(=O)C2(Cc3nc(-c4ccc(O)cn4)no3)CCC2)CCCC1
InChIKey: OXJBHWIYUACCSQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.42, ALogP 2.58, HBA 7, HBD 3, PSA 138.44, QED 0.67
Compound (SMILES): O=C(O)C1=C(NC(=O)C(O)Cc2nc(-c3ccc(O)cn3)no2)CCCC1
InChIKey: CZFNZXDSUAWMJO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.35, ALogP 0.77, HBA 8, HBD 4, PSA 158.67, QED 0.57
Compound (SMILES): CC(CC(=O)NC1=C(C(=O)O)CCCC1)c1nc(-c2ccc(O)cn2)no1
InChIKey: KSENNMCETJAXHC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.38, ALogP 2.36, HBA 7, HBD 3, PSA 138.44, QED 0.7
Compound (SMILES): CC(C)(CC(=O)NC1=C(C(=O)O)CCCC1)c1nc(-c2ccc(O)cn2)no1
InChIKey: HCDVHIWBTBWYFA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 386.41, ALogP 2.53, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): Cc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: GTSXERKGHGFELV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 389.5, ALogP 4.28, HBA 4, HBD 1, PSA 39.72, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: ODHPQKBPZNUARX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: NNVMIQMBTAAZFU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: PEVLAFDVQRAQGN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 421.56, ALogP 4.7, HBA 5, HBD 1, PSA 39.72, QED 0.51
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XGXDWBUGQKHTSH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.41, ALogP 4.45, HBA 4, HBD 0, PSA 52.81, QED 0.78
Compound (SMILES): CCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ZOCPXKXAOXQZSF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 376.43, ALogP 4.74, HBA 4, HBD 1, PSA 61.6, QED 0.68
Compound (SMILES): CC(C)(C)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ADOJZMMSYUTJST-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 9772 nM (pChEMBL 5.010000228881836)
Descriptors: MW 362.4, ALogP 4.35, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(C2CCCCCC2)n1
InChIKey: UTNIKRVBYGTXDR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.49, ALogP 4.2, HBA 4, HBD 0, PSA 52.81, QED 0.76
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12
InChIKey: RDFXBYJUHGEYHA-VOTSOKGWSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.59, ALogP 4.8, HBA 6, HBD 2, PSA 83.87, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DOVQDWVPKGHVME-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.47, ALogP 3.51, HBA 4, HBD 3, PSA 74.25, QED 0.53
Compound (SMILES): Cc1ccc(C)c(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIKey: STJHLKDYKRBSBU-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.5, ALogP 3.82, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: QGVWMOAEDUUCES-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.47, ALogP 3.13, HBA 4, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): O=C(Cc1nc2ccccc2[nH]1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: VLJQWCRIKPDSPC-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): O=C(Cc1n[nH]c2ccccc12)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: TUKCAJLEDYYBNF-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: GZZVZWYVRPVSBJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 515.64, ALogP 3.34, HBA 7, HBD 3, PSA 141.59, QED 0.41
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCC(=O)O)cc2C)ncn1
InChIKey: DYXSXMCLMXPWDO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 475.57, ALogP 2.42, HBA 7, HBD 3, PSA 141.59, QED 0.42
Compound (SMILES): Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: SJXBGLPWBJFAFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 529.66, ALogP 3.73, HBA 7, HBD 3, PSA 141.59, QED 0.35
Compound (SMILES): N#Cc1nc(NC2CCCCC2)nc(N2CCNCC2)n1
InChIKey: ZBLLHXCRPWKVCY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 287.37, ALogP 0.9, HBA 7, HBD 2, PSA 89.76, QED 0.85
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12
InChIKey: BVIWKIBBSPTOPO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta by kinetic assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 279.34, ALogP 3.97, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(Cl)cc3C2=O)(c2ccc(F)cc2)N1
InChIKey: CNUCYIDHDPTDOD-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.77, ALogP 2.17, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C(Cn1ncc2ccccc21)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: UIOBEPIHDFFNNW-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.5, ALogP 2.94, HBA 6, HBD 3, PSA 92.07, QED 0.37
Compound (SMILES): O=C(Cn1cc2ccccc2n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: PDCGVSFZLBZTJK-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.5, ALogP 2.94, HBA 6, HBD 3, PSA 92.07, QED 0.37
Compound (SMILES): O=C(Cn1nc2ccccc2n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: YFPNDOUEDIRYBY-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.49, ALogP 2.33, HBA 7, HBD 3, PSA 104.96, QED 0.36
Compound (SMILES): O=C(Cc1nc2ccccc2o1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: XYCBBUPJVQZGNT-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.48, ALogP 3.27, HBA 6, HBD 3, PSA 100.28, QED 0.36
Compound (SMILES): O=C(O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: ORHOSJNREFXVLJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.57, ALogP 3.84, HBA 6, HBD 3, PSA 107.45, QED 0.45
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12
InChIKey: ZXFLCNBGECGYQK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 2894 nM (pChEMBL 5.539999961853027)
Descriptors: MW 315.32, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIKey: WGVVIVGNBSSANI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccoc3)cc12
InChIKey: KOUMERRMZIVPFK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 303.75, ALogP 4.21, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]([C@@H](NC(C)=O)C(C)C)C1
InChIKey: YCKCGNOTIFRWCX-BLBYSKFESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.74, ALogP 3.98, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): O=C(Cn1cncn1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: MWMXMJXDBMIQEO-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.43, ALogP 1.18, HBA 7, HBD 3, PSA 104.96, QED 0.49
Compound (SMILES): Nc1ncn(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: QAJQFWYRAMOYGX-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.44, ALogP 0.76, HBA 8, HBD 4, PSA 130.98, QED 0.4
Compound (SMILES): Cc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: KYTVXLDJXMOWPN-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 2.89, HBA 6, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: OGIIQRCJSHVATM-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 397.5, ALogP 2.17, HBA 7, HBD 4, PSA 113.16, QED 0.41
Compound (SMILES): O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DSOVYVWRWSGRSN-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.59, ALogP 4.25, HBA 6, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: PSYRPGKNBHSBJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 477.61, ALogP 4.1, HBA 6, HBD 2, PSA 98.66, QED 0.56
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QPXHKYIKGXEZLU-GDOIFUFOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 491.4, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(N)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AAMSRIRJJDBNAA-ISIYWYIMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(F)cc3)cc12
InChIKey: NJIZXSCJRDEYGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 331.78, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIKey: AXHVEQQLKVIZLO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.5, ALogP 5.54, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1
InChIKey: NGUMIHCAWWHVPZ-MTKOPPBXSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 501.71, ALogP 3.74, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C2(NC(C)=O)CCCC2)C1
InChIKey: GHBPZWZTVLXXSE-RFSBGUOESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.75, ALogP 4.27, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): Cc1csc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: SJDBLIZTGQTKNC-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 2.89, HBA 6, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): O=C(Cc1nc(-c2ccccc2)cs1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: FEZCEVIDMRCUGC-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.59, ALogP 4.25, HBA 6, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): O=C(Cc1nnc(-c2ccccc2)[nH]1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: HVYNHYHXIQXJLN-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 2.91, HBA 6, HBD 4, PSA 115.82, QED 0.28
Compound (SMILES): Cc1nnc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)[nH]1
InChIKey: UBDGGBIFKXIMIP-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.45, ALogP 1.56, HBA 6, HBD 4, PSA 115.82, QED 0.42
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(C)(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GDTPPOVBSGSQJY-HEYNYXLNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 505.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(n3cnnc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GCUALAPXLAAJSL-UAWOKRSRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 542.46, ALogP 5.54, HBA 5, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIKey: JKZUWZCUDKMAKA-RYTSNQFKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 521.75, ALogP 4.71, HBA 4, HBD 4, PSA 90.46, QED 0.33