lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1
InChIKey: LSBMYKIAIHFUIH-SOFGYWHQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: KTBMAYJEAQEYNY-RMKNXTFCSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 227.26, ALogP 2.92, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: KHGLUQBJFCWTSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 334.8, ALogP 3.72, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): O=C(NCCc1ccccn1)Nc1ccc(Cl)cc1
InChIKey: IPJBDZBGMSYJGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.74, ALogP 3.1, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)NCc2cccc(CNC(=S)Nc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: BQTQVOFLKFIVMF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.57, ALogP 4.48, HBA 6, HBD 4, PSA 134.4, QED 0.2
Compound (SMILES): S=C(NCc1cccc(CNC(=S)Nc2ccc(Cl)cc2)c1)Nc1ccc(Cl)cc1
InChIKey: QMQYQHIBCGSYNC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 475.47, ALogP 5.97, HBA 2, HBD 4, PSA 48.12, QED 0.33
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: FIKIFWWGHOWYTK-NTEUORMPSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.24, ALogP 5.93, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIKey: RAIZYXKXJHLQPE-RJRBAZHUSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.5, ALogP 5.34, HBA 5, HBD 1, PSA 79.2, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: KDRUERVLJQMQQW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 489.34, ALogP 5.18, HBA 6, HBD 3, PSA 121.28, QED 0.34
Compound (SMILES): CC(C)C[C@H](NCC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: QEBUUXJKTCTVFE-GCUQHTCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE (unknown origin)
Measurement: Ki = 7998.34 nM (pChEMBL 5.099999904632568)
Descriptors: MW 768.03, ALogP 2.87, HBA 10, HBD 6, PSA 209.1, QED 0.1
Compound (SMILES): CC(C)C[C@H](NCC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIKey: GYJMWEKMEOODAY-RFVBRMQKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE (unknown origin)
Measurement: Ki = 61376.2 nM (pChEMBL 4.210000038146973)
Descriptors: MW 690.88, ALogP 1.68, HBA 9, HBD 7, PSA 218.05, QED 0.11
Compound (SMILES): CC(C)C[C@H](NCC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: DJWXQNYNGDPUDP-GGZGKKHWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE (unknown origin)
Measurement: Ki = 5902.01 nM (pChEMBL 5.230000019073486)
Descriptors: MW 718.94, ALogP 2.31, HBA 9, HBD 7, PSA 218.05, QED 0.1
Compound (SMILES): CSC[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)CN[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: YUBJNSWGAWKVDK-IGPHDTQZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE (unknown origin)
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 722.01, ALogP 3.8, HBA 9, HBD 6, PSA 174.96, QED 0.11
Compound (SMILES): CC(C)C[C@H](NCC(=O)[C@H](CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: IBFYLVRYLLTZQL-KXORHRCJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE (unknown origin)
Measurement: Ki = 9397.23 nM (pChEMBL 5.03000020980835)
Descriptors: MW 754, ALogP 2.48, HBA 10, HBD 6, PSA 209.1, QED 0.11
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1
InChIKey: XDZKBRJLTGRPSS-BGZQYGJUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.68, ALogP 1, HBA 13, HBD 4, PSA 197.4, QED 0.13
Compound (SMILES): CO[C@H]1O[C@@H](C(=O)O)[C@H](S[C@H]2O[C@@H](C(=O)O)[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: PENLGABHPQSPDZ-ZQXRIBQRSA-N
Target: Endopolygalactyuronase (SINGLE PROTEIN), Chondrostereum purpureum
UniProt: P79074
Assay: Dissociation constant against endo-polygalacturonase 1
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 576.48, ALogP -5.93, HBA 16, HBD 10, PSA 299.66, QED 0.13
Compound (SMILES): C/C(=C\C=C\CC(C)C(CC(=O)O)O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: WHRWRZSKZMYJOX-LYSFKNCBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.41, ALogP -0.74, HBA 8, HBD 6, PSA 173.98, QED 0.2
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
InChIKey: SRRUPDPTTGLICG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]-(+)-3-PPP binding to sigma of guinea pig brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-QUYKADENSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): CN(C(=O)Cc1ccc2ccccc2c1)C1CCCCC1N1CCCC1
InChIKey: KILKAFDVKRZHIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: MHOSUIMBPQVOEU-WAQYZQTGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards recombinant human alpha-1A adrenergic receptor
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(C)(C)CCC1
InChIKey: UVITUJIIRZWOPU-IKHKGIBASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoic acid receptor RAR alpha
Measurement: Ki > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 567.68, ALogP 4.43, HBA 7, HBD 5, PSA 145.55, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: LHTQNDXIYIUWMV-JJCLBSHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against COX- 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.49, ALogP -0.21, HBA 10, HBD 4, PSA 176.89, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)OC2)cc1
InChIKey: PVWMFNOEZMRTFY-BCYLSMINSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against COX- 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.49, ALogP -0.17, HBA 10, HBD 4, PSA 176.89, QED 0.38
Compound (SMILES): CC(=O)N[C@@H]1[C@H](Oc2ccc3cc(Br)ccc3c2)O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIKey: BRFDZKHHLNQIBD-MBQUBCGXSA-N
Target: N-acetyllactosaminide alpha-1,3-galactosyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: P50127
Assay: Compound was tested for the inhibition porcine alpha -1,3 -galactosyl transferase (alpha-1,3-GalT)
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 588.4, ALogP -1.25, HBA 11, HBD 7, PSA 187.4, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-FPFJYUFZSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Displacement of sialyl Lewis X (sLex) from selectin E
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): OC[C@H]1O[C@H](Oc2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OEUGQYOMKCJJLJ-LCSWDSHXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 433.46, ALogP -0.29, HBA 9, HBD 7, PSA 151.87, QED 0.32
Compound (SMILES): CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCSCCCN(C(C)=O)[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIKey: ICMMNBBJDDHDJD-ICAOKRACSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against Selectin P IgG chimera binding to HL-60 cells, by binding to Selectin P
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1061.34
Compound (SMILES): CO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@H](O[C@H]3O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](C[C@H]5O[C@@H](COS(=O)(=O)O)[C@@H](OC)[C@H](OC)[C@@H]5OC)[C@H](OC)[C@@H]4OC)[C@H](OS(=O)(=O)O)[C@@H]3OS(=O)(=O)O)[C@H](OC)[C@H]2OC)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIKey: BBKTVBFCVPHGNY-WNKIIXOISA-N
Target: Antithrombin-III (SINGLE PROTEIN), Homo sapiens
UniProt: P01008
Assay: In vitro binding affinity against antithrombin III (AT III) was determined by fluorescence spectroscopy
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1527.38
Compound (SMILES): CO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@H](O[C@H]3O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O[C@H]5O[C@@H](COS(=O)(=O)O)[C@@H](OC)[C@H](OC)[C@@H]5OC)[C@H](OC)[C@@H]4OC)[C@H](OS(=O)(=O)O)[C@@H]3OS(=O)(=O)O)[C@H](OC)[C@H]2OC)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIKey: AJBMORBNKXNZSF-RMQIDDQESA-N
Target: Antithrombin-III (SINGLE PROTEIN), Homo sapiens
UniProt: P01008
Assay: In vitro binding affinity against antithrombin III (AT III) was determined by fluorescence spectroscopy
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1529.35
Compound (SMILES): O=S(=O)(O)OC[C@@H]1O[C@H](OS(=O)(=O)O)[C@H](OC2O[C@@H](COS(=O)(=O)O)[C@@H](S(=O)(=O)O)[C@H](O[C@H]3O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIKey: KVYDWRMFMRIGNW-HQWXTBENSA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Dissociation constant for Fibroblast growth factor 1
Measurement: Kd = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1369.14
Compound (SMILES): O=S(=O)(O)C[C@@H]1[C@H](OS(=O)(=O)O)O[C@H](OS(=O)(=O)O)[C@H](O[C@H]2O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: IFTUIGCYCIOJRM-SDHADKMQSA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Dissociation constant for Fibroblast growth factor 1
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 966.81, ALogP -6.51, HBA 26, HBD 8, PSA 527.26, QED 0.06
Compound (SMILES): CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIKey: ISENTZUNAVYMBX-VQDUSVNMSA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Dissociation constant for Fibroblast growth factor 1
Measurement: Kd = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 916.77, ALogP -5.95, HBA 25, HBD 7, PSA 482.12, QED 0.06
Compound (SMILES): O=S(=O)(O)OC[C@@H]1O[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIKey: RRZOMYHUSSAQTC-DSOBHZJASA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Dissociation constant for Fibroblast growth factor 1
Measurement: Kd = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 580.48, ALogP -4.09, HBA 16, HBD 5, PSA 327.23, QED 0.14
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: GNTJIZLFEURZBX-QXCIXJJKSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibitory activity against selectin E was determined
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 578.65, ALogP -0.59, HBA 12, HBD 7, PSA 204.83, QED 0.17
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H](OS(=O)(=O)O)[C@H]1NS(=O)(=O)O
InChIKey: XTOSKUWVIRIKJD-LUQVCBTISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Equilibrium dissociation constant of factor Xa inhibition
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 930.8, ALogP -8.55, HBA 24, HBD 12, PSA 497.2, QED 0.06
Compound (SMILES): CO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@H]2OC(COS(=O)(=O)O)=C[C@H](OS(=O)(=O)O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
InChIKey: IPQPDAVGKFYCKY-MGPPVRRBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Equilibrium dissociation constant of factor Xa inhibition
Measurement: Kd = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 671.56, ALogP -4.61, HBA 17, HBD 7, PSA 351.65, QED 0.09
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(CO[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)nc2)cc1
InChIKey: UJWKCNOGFMSHNK-VZGLXOSZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.97, ALogP 1.28, HBA 10, HBD 4, PSA 176.37, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](OC(=O)C3CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O
InChIKey: LMOXAXPTZVFWCV-AXJRCSNGSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibitory concentration against blocking of Selectin L during migration of inflammatory cells to inflammatory site
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1225.56
Compound (SMILES): O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1
InChIKey: RYWCQJDEHXJHRI-PDKFAMIPSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Tested in vitro for the concentration to inhibit sLex bearing HL-60 cells binding to Selectin P-IgG fusion proteins
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 862.92, ALogP 1.98, HBA 14, HBD 10, PSA 273.36, QED 0.06
Compound (SMILES): O=C(CI)Nc1cc(CCC(=O)c2c(O)cc(O)c(I)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O
InChIKey: VVIILLAPCAUHAQ-YFJNJSKQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 745.26, ALogP 0.78, HBA 11, HBD 8, PSA 206.24, QED 0.08
Compound (SMILES): O=C(CCc1cc(Br)c(O)c(Br)c1)c1c(O)c(Br)c(O)c(Br)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: FINNPFQSLRPSQZ-LIGXHYNYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 93100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 752, ALogP 2.85, HBA 10, HBD 7, PSA 177.14, QED 0.21
Compound (SMILES): CO[C@@H]1[C@H](O)[C@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)O[C@@H](CO)[C@H]1O
InChIKey: QFUQUZDKFKPDFP-WFMNFSIZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.44, ALogP 0.45, HBA 10, HBD 6, PSA 166.14, QED 0.31
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: KOTXSQPZNZHNFC-DARKYYSBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 420.41, ALogP 0.09, HBA 9, HBD 6, PSA 156.91, QED 0.34
Compound (SMILES): O=C(CBr)Nc1cc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O
InChIKey: CUFHFMHHSMPJBW-MPQLGERFSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 572.36, ALogP 0.13, HBA 11, HBD 8, PSA 206.24, QED 0.12
Compound (SMILES): O=C(CI)Nc1cc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O
InChIKey: RYURKHGRTNSWQX-MPQLGERFSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 619.36, ALogP 0.17, HBA 11, HBD 8, PSA 206.24, QED 0.08
Compound (SMILES): O=C(CCc1ccc(O)c(/N=C/c2ccc([N+](=O)[O-])cc2)c1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: JOSOKKYWSZKIDM-YJIXKAJKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 584.53, ALogP 1.46, HBA 13, HBD 7, PSA 232.64, QED 0.08
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: GOTAZLUFLPHQJU-WFMNFSIZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.44, ALogP 0.1, HBA 10, HBD 6, PSA 166.14, QED 0.3
Compound (SMILES): Nc1cc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O
InChIKey: ZLMFBIABOBCOTJ-DARKYYSBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.43, ALogP -0.62, HBA 11, HBD 8, PSA 203.16, QED 0.15
Compound (SMILES): O=C(CCc1ccc(O)c([N+](=O)[O-])c1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NOKZJFBVZXGXAN-DARKYYSBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 481.41, ALogP -0.29, HBA 12, HBD 7, PSA 220.28, QED 0.15
Compound (SMILES): O=C(CCc1cc(Br)c(O)c(Br)c1)c1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)c(Br)c1O
InChIKey: RFZGXHLLXXDQJN-ZWGZVERISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 673.1, ALogP 2.09, HBA 10, HBD 7, PSA 177.14, QED 0.22
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cc(CCC(=O)c4c(O)cc(O)cc4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3O)cccc12
InChIKey: KSNMDWBWETXRGZ-BOYVGMIQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 94300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 684.72, ALogP 1.82, HBA 13, HBD 8, PSA 226.55, QED 0.08
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N[C@H](C(=O)N(C)c1ccccn1)[C@@H](C)O
InChIKey: GONBJGUFKXBNPK-XFPCHGGASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV-1 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 745.96, ALogP 4.76, HBA 8, HBD 5, PSA 170.19, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)[C@@H](C)O)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: SUAZWJQYWCFWLY-UWBRHEQDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV-1 protease
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 759.99, ALogP 5.15, HBA 8, HBD 5, PSA 170.19, QED 0.11
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)N[C@H](C(=O)N(C)c1ccccn1)[C@@H](C)O
InChIKey: NJSZKRXICYBPBK-BAJKRILQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV-1 protease
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 783.97, ALogP 4.07, HBA 9, HBD 6, PSA 198.87, QED 0.08
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: NLGQWRJSXIHWEY-MGCKMXKFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 624.74, ALogP 1.14, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): O=C(O)C[C@H]1NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OBNJEEOFTPJHQY-RPEQPCMISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 699.6, ALogP 1.49, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: AFWWJMMDFGQPEJ-FRINSPPISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 636.75, ALogP 1.28, HBA 6, HBD 6, PSA 189.8, QED 0.28
Compound (SMILES): CSC(C)(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: QHUWNASQBGUQBQ-OJKLRCKNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 721.68, ALogP 1.69, HBA 7, HBD 6, PSA 189.8, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: PVNIWDHSTCBNLI-SKWRHMBASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 675.58, ALogP 1.2, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CSC(C)(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Cl)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: HPPWWHKGYGQMCU-OJKLRCKNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 677.22, ALogP 1.58, HBA 7, HBD 6, PSA 189.8, QED 0.25
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: QCARBOMWSZPHJX-RPEQPCMISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 608.7, ALogP 0.5, HBA 6, HBD 6, PSA 189.8, QED 0.28
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC1=O
InChIKey: HDYLJSQDZSOERS-HQLPGYIISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 701.62, ALogP 1.74, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC1=O
InChIKey: RJJRJXVEARHGKW-OJKLRCKNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 689.61, ALogP 1.59, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(C#N)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: BFPMHXBUFKGOAP-CLOLZIAHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 621.7, ALogP 0.31, HBA 7, HBD 6, PSA 213.59, QED 0.26
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: DURQGRPWKJTJCL-YTFMROOWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 634.73, ALogP 1.04, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Cl)[nH]c3ccccc23)NC1=O
InChIKey: KUGRNFHLGVKKNX-OJKLRCKNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 645.16, ALogP 1.48, HBA 6, HBD 6, PSA 189.8, QED 0.28
Compound (SMILES): CSC(C)(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(C#N)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: ZAKOLOWBBBGFHG-YHWCJKPGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 667.79, ALogP 0.8, HBA 8, HBD 6, PSA 213.59, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Cl)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: DLCXMDVICFLWKF-SKWRHMBASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 631.13, ALogP 1.09, HBA 6, HBD 6, PSA 189.8, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: HFYXIJPNTYGTQI-ZKZAADFESA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 3345.84
Compound (SMILES): COC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC(C)C)SCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
InChIKey: AZDORURTTKCMBP-PXMZMECKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Histamine releasing activity of Substance P from isolated rat peritoneal mast cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1634
Compound (SMILES): COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)SCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
InChIKey: AZDORURTTKCMBP-NUZVAGGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Histamine releasing activity of Substance P from isolated rat peritoneal mast cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 1634
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: YPSLJMJXIPQDLV-MDZZQZJRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV-1 protease
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 745.96, ALogP 4.76, HBA 8, HBD 5, PSA 170.19, QED 0.12
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N[C@@H](CO)C(=O)N(C)c1ccccn1
InChIKey: ZFCPOHSGLGJMAN-HNGBYXJBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV-1 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 731.93, ALogP 4.37, HBA 8, HBD 5, PSA 170.19, QED 0.13
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CO)C(=O)N(C)c1ccccn1
InChIKey: LSVYRWMQXUQHFZ-XYPUQJIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV-1 protease
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 769.94, ALogP 3.68, HBA 9, HBD 6, PSA 198.87, QED 0.08
Compound (SMILES): O=C1C(Sc2ccccc2)=C[C@@]2(O)CC[C@@H](O)[C@]1(Sc1ccccc1)[C@H]2O
InChIKey: SNQTVVDLJPSGSV-BVOGOJNSSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91262 nM (pChEMBL 4.039999961853027)
Descriptors: MW 400.52, ALogP 3.02, HBA 6, HBD 3, PSA 77.76, QED 0.73
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-UOBNMDJFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccn1
InChIKey: LAIUGBHVMZNIFM-LJGBMXNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 500.64, ALogP 4.77, HBA 4, HBD 3, PSA 96.11, QED 0.42
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-ATRBHWFKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): Cn1nnnc1C(C=C=C[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: ALKKRNBHHPWJBP-RZWUGRJCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 468.46, ALogP 2.75, HBA 7, HBD 3, PSA 121.36, QED 0.33
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
InChIKey: KJESWOOVJRGQST-AWMWDWCXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Histamine releasing activity of Substance P from isolated rat peritoneal mast cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1774.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: XJHGRTRQZDPHKW-GFFZQGPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Histamine releasing activity of Substance P from isolated rat peritoneal mast cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1516.84
Compound (SMILES): COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
InChIKey: WANZYUNNKZWPKD-GUTWEWJGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Histamine releasing activity of Substance P from isolated rat peritoneal mast cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1658.99
Compound (SMILES): COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
InChIKey: BPDYNWCBFWOORV-HZNGFKRSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Histamine releasing activity of Substance P from isolated rat peritoneal mast cells
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 1644.96
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: SGMVYPVSXSIVCB-XKGALFKQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Histamine releasing activity of Substance P from isolated rat peritoneal mast cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1760.1
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)C(O)C(O)[C@H](CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: VFXBGUYEVNSPLY-PECIIYJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 495.45 nM (pChEMBL 6.300000190734863)
Descriptors: MW 785.99, ALogP 3.83, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1
InChIKey: ZFPHKXNPMLFGIA-SSVQIJOPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the mouse cerebral cortex (CCK-B);value ranges from 62 to 98
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 717.81, ALogP 4.82, HBA 6, HBD 5, PSA 158.49, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCc1nnn[nH]1)c1ccccc1
InChIKey: YJQINHPCTZLUMY-ZABPBAJSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the mouse cerebral cortex (CCK-B);value ranges from 3.0 to 8.1
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 638.77, ALogP 4.14, HBA 7, HBD 5, PSA 166.78, QED 0.16
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCNC(=O)C(F)(F)F)c1ccccc1
InChIKey: WMOBXDNVCGRSLN-RPWKACTMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the mouse cerebral cortex (CCK-B);value ranges from 63 to 170
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 681.76, ALogP 5.06, HBA 5, HBD 5, PSA 141.42, QED 0.18
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1
InChIKey: GFBTWANHBBFKAB-SSVQIJOPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the mouse cerebral cortex (CCK-B);value ranges from 22 to 24
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 650.71, ALogP 4.56, HBA 5, HBD 6, PSA 169.85, QED 0.16
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)NO)c1ccccc1
InChIKey: MIGKPJKHGGNIHG-ZABPBAJSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the mouse cerebral cortex (CCK-B);value ranges from 8.6 to 32
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 629.76, ALogP 4.28, HBA 6, HBD 6, PSA 161.65, QED 0.13
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)Nc1nn[nH]n1)c1ccccc1
InChIKey: DHCPCOHAOIIJNV-WHIQUKMESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the mouse cerebral cortex (CCK-B);value ranges from 5.3 to 7.7
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 681.8, ALogP 3.93, HBA 8, HBD 6, PSA 195.88, QED 0.12
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C/CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WFGDXVZGFMAXNH-VMHVOBJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 452.52, ALogP 1.2, HBA 9, HBD 4, PSA 148.41, QED 0.37
Compound (SMILES): CC(O)[C@@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21
InChIKey: VHRKITOGRLSBJD-VVXQKDJTSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitor constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined after heating to 100 degrees celsius
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.26, ALogP -0.93, HBA 9, HBD 2, PSA 133.22, QED 0.65
Compound (SMILES): C[C@@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21
InChIKey: QVQNVZKEOBKPNJ-BQBZGAKWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined before heating
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.23, ALogP -0.29, HBA 8, HBD 1, PSA 112.99, QED 0.72
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](OCOCc3ccccc3)C34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O
InChIKey: ATAYLENYWYIQNW-DZQZXAQMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound was evaluated for anti-platelet activating factor potency
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 544.55, ALogP 0.83, HBA 11, HBD 2, PSA 147.05, QED 0.24
Compound (SMILES): CC1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6OCOCc3ccccc3)O[C@@]4(C(=O)O5)[C@@]12O
InChIKey: UMHJCILTNURHKG-AUXSEIDFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound was evaluated for anti-platelet activating factor potency
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 544.55, ALogP 0.83, HBA 11, HBD 2, PSA 147.05, QED 0.24
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](OCc3ccc(Cl)cc3)C34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O
InChIKey: JFGFWEQZGPVYIM-ZCSDDIRMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound was evaluated for anti-platelet activating factor potency
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 548.97, ALogP 1.51, HBA 10, HBD 2, PSA 137.82, QED 0.42
Compound (SMILES): CCNC(O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIKey: DJIRZTDTCJSYLW-JETRDCLMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 519.69, ALogP 2.71, HBA 5, HBD 5, PSA 123.48, QED 0.26