lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIKey: VTNIUHPPRHPOSS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.29, ALogP 4.35, HBA 4, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): CCCN(CCC)C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIKey: NGUGUHKJDYAZIS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.35, ALogP 5.13, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): CCCCN(CCCC)C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIKey: RMEMYXFOBLZUSU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.4, ALogP 5.91, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)c(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: XYDHHTQFZABPJP-OYRHEFFESA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.64, ALogP 4.93, HBA 5, HBD 2, PSA 60.5, QED 0.48
Compound (SMILES): COc1ccc(NC2CCN(C(=O)c3ncccc3-c3ccc(CN4C[C@@H](C)N[C@@H](C)C4)cc3)CC2)cc1
InChIKey: QUZMHKMZOAKUDI-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.69, ALogP 4.66, HBA 6, HBD 2, PSA 69.73, QED 0.48
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2F)C[C@H](C)N1
InChIKey: OUIDMDHPFBRWMF-OYRHEFFESA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.64, ALogP 4.93, HBA 5, HBD 2, PSA 60.5, QED 0.48
Compound (SMILES): COc1ccc([C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1O
InChIKey: NEAQPVOYHYPSER-BVALORAHSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using sucrose as substrate incubated for 30 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 255.27, ALogP -0.87, HBA 6, HBD 5, PSA 102.18, QED 0.48
Compound (SMILES): CC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1
InChIKey: CNBNNBHPCJWJQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 439.45, ALogP 5.26, HBA 4, HBD 2, PSA 63.25, QED 0.6
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCCC1
InChIKey: PGANSUZFUPXVME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 371.91, ALogP 5.52, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCC3)cn2)c1
InChIKey: ADRKPMOHIQQDOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 337.47, ALogP 4.79, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1
InChIKey: HRFSPRYAKFJJPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 397.88, ALogP 5.67, HBA 3, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NC1CCOCC1
InChIKey: GTWAEQRGBKIVJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.88, ALogP 4.51, HBA 4, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): CCCCCCCCOC(c1cccc2ccccc12)P(=O)(O)O
InChIKey: RNQQAOXGNBOQNJ-UHFFFAOYSA-N
Target: Fe(3+)-Zn(2+) purple acid phosphatase (SINGLE PROTEIN), Phaseolus vulgaris
UniProt: P80366
Assay: Inhibition of red kidney bean PAP at pH 6.2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP 5.39, HBA 2, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCCCCCCCCCOC(c1cccc2ccccc12)P(=O)(O)O
InChIKey: UYVBTXDBWASNCD-UHFFFAOYSA-N
Target: Fe(3+)-Zn(2+) purple acid phosphatase (SINGLE PROTEIN), Phaseolus vulgaris
UniProt: P80366
Assay: Inhibition of red kidney bean PAP at pH 6.2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.45, ALogP 6.17, HBA 2, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): Nc1nc2[nH]c(=O)cnc2c(=O)[nH]1
InChIKey: GLKCOBIIZKYKFN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 179.14, ALogP -1.41, HBA 5, HBD 3, PSA 117.52, QED 0.46
Compound (SMILES): COCCCNC(=O)CN(CCOc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: FFAFLSARQDFZID-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 515.46, ALogP 3.7, HBA 5, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): O=C(O)CCNC(=O)CN(CCOc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: YLBYDQLROHJFLZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.36, ALogP 2.38, HBA 7, HBD 2, PSA 131.47, QED 0.46
Compound (SMILES): CNC(=O)CN(CCOc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: JLYGXEYIRHGELV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 457.38, ALogP 3.3, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): O=C(O)CCNC(=O)CN(CCOc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: HXFYUYHHKYBJLM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 475.35, ALogP 2.65, HBA 5, HBD 2, PSA 113.01, QED 0.52
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)CC2
InChIKey: YOFHEOGLZMYUJI-GLRZTSSQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.52, ALogP 3.77, HBA 4, HBD 0, PSA 53.51, QED 0.73
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(N)C2
InChIKey: AAZFQYDIHLHKGW-WDOBJEIGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.54, ALogP 2.71, HBA 5, HBD 1, PSA 79.53, QED 0.77
Compound (SMILES): CC(=O)NC1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2(C)C
InChIKey: LAQRUFCYUMUCQF-JNEOBVTJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.58, ALogP 2.88, HBA 5, HBD 1, PSA 82.61, QED 0.69
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(NS(C)(=O)=O)C2
InChIKey: CHNRNPNPBWRGMO-QMBUQHDCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 524.63, ALogP 2.3, HBA 6, HBD 1, PSA 99.68, QED 0.61
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1S(C)(=O)=O
InChIKey: JSLURERBIYFOSA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 589.54, ALogP 2.32, HBA 8, HBD 3, PSA 147.62, QED 0.32
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(Cl)c1
InChIKey: DQHRKUJLSSLNKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 527.91, ALogP 3.43, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(F)c1Cl
InChIKey: NNQFOXGBPPNDPR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.9, ALogP 3.57, HBA 6, HBD 3, PSA 113.48, QED 0.37
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc(Cl)cc1
InChIKey: IQALTGXHTYVRJX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 527.91, ALogP 3.43, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): Cc1c(-c2nnc(C3CCC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: PLSCQJDBUQTFAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 475.83, ALogP 7.59, HBA 5, HBD 0, PSA 43.6, QED 0.31
Compound (SMILES): Cc1c(-c2nnc(C3CCCC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: VSVNWIQQUIWLST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 489.86, ALogP 7.98, HBA 5, HBD 0, PSA 43.6, QED 0.29
Compound (SMILES): Cc1c(-c2nnc(C3CCCCC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: DADBAYIBPHLBBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 503.89, ALogP 8.37, HBA 5, HBD 0, PSA 43.6, QED 0.28
Compound (SMILES): Cc1c(-c2nnc(C3CCCCCC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: JTPZBCVLZHLHOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 517.91, ALogP 8.76, HBA 5, HBD 0, PSA 43.6, QED 0.25
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NC(=O)COc2cccc3[nH]cc(Sc4ccc5ccccc5c4)c23)c1
InChIKey: GLNIFIRXDUKUCS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 548.64, ALogP 5.37, HBA 7, HBD 2, PSA 106.72, QED 0.25
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccccc1Cl
InChIKey: BZYCOFYRDCQMJI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 523.04, ALogP 6.01, HBA 5, HBD 2, PSA 88.26, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccs1
InChIKey: BPWBFGBNTRGBLC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.62, ALogP 5.42, HBA 6, HBD 2, PSA 88.26, QED 0.32
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IMOHUZRSLZWGRT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 557.48, ALogP 6.66, HBA 5, HBD 2, PSA 88.26, QED 0.23
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccccn3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: MEQBRTXTRIAVNK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 546.44, ALogP 3.65, HBA 8, HBD 2, PSA 135.29, QED 0.36
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4n3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: SJHPJGVDTSEOIK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 596.5, ALogP 4.8, HBA 8, HBD 2, PSA 135.29, QED 0.28
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3nc[nH]n3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: CBIXUBXNOLLGBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 236.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 536.4, ALogP 2.37, HBA 9, HBD 3, PSA 163.97, QED 0.32
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: XUCAOVCVTZNGMX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 614.34, ALogP 5.56, HBA 7, HBD 2, PSA 122.4, QED 0.28
Compound (SMILES): COc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: MLOMMXNPHTWWDZ-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.08511 nM (pChEMBL 10.069999694824219)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): NC(=O)c1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): N#Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccncn1
InChIKey: OWKPHMPBNROLMW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.38, ALogP 3.62, HBA 6, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1cnccn1
InChIKey: XDGCTCMTQVAOMK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 366.38, ALogP 3.62, HBA 6, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccc(Cl)cc3)nc12)c1ccco1
InChIKey: LIKAYGSWFCPANL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 388.81, ALogP 5.07, HBA 5, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccc(Cl)cc3)nc12)c1ccncc1
InChIKey: HEQDRFVPVBRJKB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 399.84, ALogP 4.87, HBA 5, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3cccc(C(F)(F)F)c3)nc12)c1ccccc1
InChIKey: RRPZRBCYLJAKJD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.4, ALogP 5.84, HBA 4, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): CCCCCN(CCCCC)C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIKey: HMGXPGMZAJUVKU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.45, ALogP 6.69, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: BDSPBXLOTZAMAJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.28, ALogP 5.12, HBA 4, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): CC1=C(C(=O)NCc2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: BGUSFUGSGSBRQA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.31, ALogP 4.8, HBA 4, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): CC1=C(C(=O)NCCc2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: ZHRWRCCZDJAUCZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.34, ALogP 4.84, HBA 4, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2F)C[C@H](C)N1
InChIKey: FEISRPDXMKTQEL-OYRHEFFESA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.64, ALogP 4.93, HBA 5, HBD 2, PSA 60.5, QED 0.48
Compound (SMILES): COc1cc(-c2cccnc2C(=O)N2CCC(Nc3ccc(F)cc3)CC2)ccc1CN1C[C@@H](C)N[C@@H](C)C1
InChIKey: WQDIEXLMHXLLTH-SZPZYZBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.68, ALogP 4.8, HBA 6, HBD 2, PSA 69.73, QED 0.46
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3CCNCC3)cc2)C(=O)COc2ccccc2)c1
InChIKey: MLLUTAADKDPIIJ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 549.72, ALogP 5.42, HBA 5, HBD 1, PSA 54.04, QED 0.26
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(CN2CCNCC2)cc1)C(=O)COc1ccccc1
InChIKey: MECFZMJBLOFSRI-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.64, ALogP 4.2, HBA 5, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): CC(C)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C
InChIKey: DQIGGVOKTRDGBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 345.87, ALogP 4.99, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC(C)(C)C
InChIKey: DTDBTPMWXYTNHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 359.9, ALogP 5.38, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C1CC1
InChIKey: RSZNJMNZSVCMKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 420.34, ALogP 5.17, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): CCC(CC)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C
InChIKey: BHKIDPZYPBIDBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.93, ALogP 5.77, HBA 3, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C1CCCC1
InChIKey: SCUGHUNYELWZGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.39, ALogP 5.95, HBA 4, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1cc(O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)c1ccccc1
InChIKey: JYSDETLSPPVSOQ-PGMDNKBISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.6, ALogP 3.34, HBA 5, HBD 5, PSA 110.69, QED 0.28
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: GKRKKPGYGQZJMG-JTOILGAVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 2506 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.63, ALogP 3.64, HBA 5, HBD 4, PSA 99.69, QED 0.3
Compound (SMILES): C#Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: RPKVMUQEUBVMQP-SPTGULJVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 495.62, ALogP 3.61, HBA 4, HBD 4, PSA 90.46, QED 0.31
Compound (SMILES): CCCCC1CN(C(=O)C2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CTAMMHHPBUPEQT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 553.79, ALogP 4.64, HBA 6, HBD 0, PSA 78.87, QED 0.51
Compound (SMILES): CCCCC1CN(C(=O)C2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2
InChIKey: ANPTZVJWLKOADS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 577.81, ALogP 5.11, HBA 6, HBD 0, PSA 89.77, QED 0.47
Compound (SMILES): CCCCC1CN(C(=O)OC2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: ABQNGYAYTGTYRC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 569.79, ALogP 5, HBA 7, HBD 0, PSA 88.1, QED 0.48
Compound (SMILES): CCCCC1CN(CC2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: GJIANMVZCSNYHP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 539.81, ALogP 5.11, HBA 6, HBD 0, PSA 61.8, QED 0.48
Compound (SMILES): CCCCC1CN(S(=O)(=O)c2ccccc2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: JWEYWQITSUWJQD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 581.83, ALogP 5.07, HBA 6, HBD 0, PSA 86.71, QED 0.45
Compound (SMILES): CCCC[C@H]1CN(C(=O)NC)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: QVVYORMQDXUEAH-QHCPKHFHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 498.72, ALogP 4.02, HBA 5, HBD 1, PSA 81.67, QED 0.66
Compound (SMILES): CCCCC1CN(S(=O)(=O)c2ccccn2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: QVRQWLWUNXYUTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 582.82, ALogP 4.47, HBA 7, HBD 0, PSA 99.6, QED 0.48
Compound (SMILES): CCNC(=O)NC1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2(C)C
InChIKey: XZPIHDUKWZLYNQ-GOWJYDFKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.62, ALogP 3.07, HBA 5, HBD 2, PSA 94.64, QED 0.61
Compound (SMILES): CCNC1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2(C)C
InChIKey: QHRCPVIDQNJAIN-JNEOBVTJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.59, ALogP 3.36, HBA 5, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: UIILMPGHICZFBB-LRDNONRASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor assessed as human IP10-induced calcium mobilization by FLIPR assay
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.52, ALogP 3.48, HBA 5, HBD 0, PSA 70.58, QED 0.62
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: UIILMPGHICZFBB-ARGWCVDVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.52, ALogP 3.48, HBA 5, HBD 0, PSA 70.58, QED 0.62
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc(F)cc1Cl
InChIKey: HGNBQILCQVDXBU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.9, ALogP 3.57, HBA 6, HBD 3, PSA 113.48, QED 0.37
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: NVQOSFLULKHZHD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 596.8, ALogP 4.74, HBA 6, HBD 3, PSA 113.48, QED 0.33
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccnc1Cl
InChIKey: VGOQOXOCBIQISP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.89, ALogP 2.83, HBA 7, HBD 3, PSA 126.37, QED 0.3
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ncccc1Cl
InChIKey: JRGXELISXJQLFY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.89, ALogP 2.83, HBA 7, HBD 3, PSA 126.37, QED 0.39
Compound (SMILES): Cc1c(-c2nnc(C(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XPHPOWANDNIGEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 463.82, ALogP 7.45, HBA 5, HBD 0, PSA 43.6, QED 0.32
Compound (SMILES): Cc1c(-c2nnc(CC(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: MZKJHKVPFXEYHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.85, ALogP 7.52, HBA 5, HBD 0, PSA 43.6, QED 0.3
Compound (SMILES): CCc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: ADJCXPGWEPCATB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 475.81, ALogP 7.41, HBA 5, HBD 0, PSA 56.74, QED 0.31
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: DHFZQRAOFUHNLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.85, ALogP 7.62, HBA 5, HBD 0, PSA 43.6, QED 0.3
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: YODGWNNBHKVONG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 524.57, ALogP 5.63, HBA 5, HBD 2, PSA 88.26, QED 0.29
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NC(=O)COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12
InChIKey: TXXSCFZTQCFVBA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 122.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 507.59, ALogP 4.96, HBA 7, HBD 2, PSA 114.29, QED 0.32
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: RNRLGYDWAKCWNU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.04, ALogP 6.01, HBA 5, HBD 2, PSA 88.26, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: KWWARHGHMCXBQO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 563.51, ALogP 6.72, HBA 6, HBD 2, PSA 88.26, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)cc1OC
InChIKey: IVNAYMMOFZMQPA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 605.5, ALogP 4.27, HBA 9, HBD 2, PSA 140.86, QED 0.29
Compound (SMILES): NC(=O)Cc1ccc(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)cc1
InChIKey: BHXXLIORSYABJI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 602.5, ALogP 3.28, HBA 8, HBD 3, PSA 165.49, QED 0.26
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc(Cl)cc3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: WHYANGAJSKPFPZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 579.89, ALogP 4.91, HBA 7, HBD 2, PSA 122.4, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)cc1
InChIKey: YRGGSOCXCUICPZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 575.47, ALogP 4.26, HBA 8, HBD 2, PSA 131.63, QED 0.32
Compound (SMILES): COc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: IQCDZVRYLPBQRD-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccc(C(F)(F)F)cc3)nc12)c1ccccc1
InChIKey: YJZJUVWNAUQEGS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.4, ALogP 5.84, HBA 4, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1cccc(C(F)(F)F)c1
InChIKey: IMHUMAVXQPDKFU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.4, ALogP 5.84, HBA 4, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccc(C(F)(F)F)cc1
InChIKey: YNIHCBBKFBEWSW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.4, ALogP 5.84, HBA 4, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)Nc2nc3ccccc3c3cn(-c4ccccc4)nc23)c1
InChIKey: MKXZGGLSDMDQBU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 378.44, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): CC1=C(C(=O)N2CCC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: XRIWGQFZPBIYIK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 363.25, ALogP 3.71, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): CC1=C(C(=O)N2CCCC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: KBBPFRQLSDBMAH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 377.28, ALogP 4.1, HBA 4, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): CC1=C(C(=O)N2CCCCC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: WABOVJSDHQNWID-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.3, ALogP 4.49, HBA 4, HBD 1, PSA 50.16, QED 0.82
Compound (SMILES): CC1=C(C(=O)N2CCCCCC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: YNWVOIRHEAMLEP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.33, ALogP 4.88, HBA 4, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIKey: LIKKKFAHHSRGPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.38, ALogP 5.59, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C1CC1
InChIKey: MRRHXWHDUHGATP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 385.9, ALogP 4.51, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Br)c2)cc1C1CC1
InChIKey: MFMYBHHGKONKNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 430.35, ALogP 4.62, HBA 4, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(C(F)(F)F)c2)cc1C1CC1
InChIKey: SKHKSXCAADVULV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 419.45, ALogP 4.88, HBA 4, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(OC(F)(F)F)c2)cc1C1CC1
InChIKey: QMSZYSVYDVBLRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 435.45, ALogP 4.76, HBA 5, HBD 2, PSA 72.48, QED 0.66
Compound (SMILES): COc1cc(Nc2nc(SC)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: ACJWLOIIUMFWKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.41, ALogP 2.31, HBA 8, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(N)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: DSNBVUZUJZEEOX-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.33, ALogP 1.17, HBA 8, HBD 3, PSA 129.79, QED 0.64
Compound (SMILES): COc1cc(Nc2nc(NCCO)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: QSAQRPDNVTVYQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 372.39, ALogP 0.99, HBA 9, HBD 4, PSA 136.03, QED 0.46
Compound (SMILES): COc1cc(Nc2nc(NCCN)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: XJSCJPRKDAUMHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.4, ALogP 0.96, HBA 9, HBD 4, PSA 141.82, QED 0.46
Compound (SMILES): COc1cc(Nc2nc(NCc3ccccc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: GRRKTGVFONLPOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.46, ALogP 3.2, HBA 8, HBD 3, PSA 115.8, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(-c2ccsc2)c1)c1ccccc1
InChIKey: ZTEDLWSRZQXJSK-QSSDJRQSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 553.73, ALogP 5.36, HBA 5, HBD 4, PSA 90.46, QED 0.19
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(-c2ccc(Cl)cc2)c1)c1ccccc1
InChIKey: BKWNRLGMNHZAMD-UMJMCJBLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 582.14, ALogP 5.95, HBA 4, HBD 4, PSA 90.46, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)c1cc(C#Cc2ccccc2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)c1ccccc1
InChIKey: WBARRWBVYQMDQH-PTWIYLDJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 571.72, ALogP 5.03, HBA 4, HBD 4, PSA 90.46, QED 0.19
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(-c2cn(Cc3ccccc3)nn2)c1)c1ccccc1
InChIKey: YTMYFBOYXMHHME-OUJNJVGLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 628.78, ALogP 4.94, HBA 7, HBD 4, PSA 121.17, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCS2(=O)=O)c1)c1ccccc1
InChIKey: MBKQDBPGZVELFG-ZDERHKTGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 590.75, ALogP 3.17, HBA 6, HBD 4, PSA 127.84, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1)c1ccccc1
InChIKey: BQAAFVLWSABVAL-YYSPBGNDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 604.77, ALogP 3.56, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): Cc1cc2c(C(=O)N[C@H](C)c3ccccc3)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)cc2o1
InChIKey: DULHFOZITVQSGH-SPTGULJVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 525.65, ALogP 4.69, HBA 5, HBD 4, PSA 103.6, QED 0.23
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCO2)c1ccccc1
InChIKey: QVCPGZYJEIDVFT-SPTGULJVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.67, ALogP 3.96, HBA 5, HBD 4, PSA 99.69, QED 0.3