lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1O
InChIKey: LMPGKAHRTFPCEF-YVHWDHLRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1837.96
Compound (SMILES): CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: ZWMHSADWUIOURG-ZFWWWQNUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 283.8, ALogP 3.05, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: KHVUFWSEOLNUFN-IINYFYTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
InChIKey: XVUDIIQDUSBBTF-IINYFYTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CC1NC(C)(C)COC1(O)c1cccnc1
InChIKey: FAQPJNPOZWJWED-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.01, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): CC1NC(C)(C)COC1(O)c1ccccn1
InChIKey: WROCJHDKYNTMKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.01, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(O)cc1
InChIKey: QNLDNZHJFQMGHT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 366.27, ALogP 4.09, HBA 3, HBD 2, PSA 61.85, QED 0.79
Compound (SMILES): c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: DKJLGZJEDGFKIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 241.34, ALogP 2.87, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): Fc1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: IXNINVYBQXUWTR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 259.33, ALogP 3.01, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: UWQJLRSDWKXACT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 286.34, ALogP 2.78, HBA 4, HBD 1, PSA 75.06, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: UUTLATQGKXUVDD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 309.33, ALogP 3.89, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): COS(=O)(=O)[O-].C[N+](C)(C)c1cccc(OC(=O)Nc2ccccc2)c1
InChIKey: CQGHRZNZXOPOFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 271.34, ALogP 3.49, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Clc1ccc([C@]23CCN4CC[C@]2(C4)C3)cc1Cl
InChIKey: URWDPKNAGFZFDK-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.19, ALogP 3.73, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: IDZHTXAQLXVBJW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.42, ALogP 3.07, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RWGXNTUFMXASQV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.79, ALogP 2.27, HBA 6, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)[C@]7(C)CO)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: JQRSXCMDPLDAJV-PARJEWBKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 2162.24
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: LYZNTGCVMWIGPU-YWLSKINTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 2146.24
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: BHHFSNCTZVVISM-GRZVMDJFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 2308.38
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: QDUNASUIHMLOJM-VYEWMGKISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 927.13, ALogP 1.17, HBA 17, HBD 10, PSA 274.75, QED 0.12
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RYHDIBJJJRNDSX-KBGPWGNCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1221.39
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: GROQHEZXWUJYNW-SBYZPOCPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1337.51
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PLQZZVHULIUSEV-FXDKWXKUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1353.51
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: COIHWEMJSUDENE-AQQAMTNWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1499.65
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OPDMMMZEWMDDKL-CILBPKMSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1515.65
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FICAKDVNAHFTMY-JYHFIEJESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1661.79
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RSXCUISJJNMWSU-FMYXLBHYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1677.79
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: KWLDLJHPVBNVLM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.44, ALogP 5.56, HBA 4, HBD 2, PSA 96.61, QED 0.28
Compound (SMILES): Cc1nc(Nc2cccc3c2C[C@H](O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: CHLCWXNTFXVPAL-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at rat TRPV2 receptor
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 388.39, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: VOEBMPAZQQYYGC-BKUYFWCQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 474.52, ALogP 4.79, HBA 4, HBD 5, PSA 132.55, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2cc(NC(=O)Nc3ccccc3)ccc21
InChIKey: DEYLMMAOKCQOMO-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.41, ALogP 4.16, HBA 3, HBD 5, PSA 123.32, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Oc1cccnc1
InChIKey: UPRPNGGSKFBCOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.22, ALogP 2.69, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): C[n+]1cccc(OC(=O)Nc2ccccc2)c1.[Br-]
InChIKey: WZOIYVSATGAMMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 229.26, ALogP 2.12, HBA 2, HBD 1, PSA 42.21, QED 0.8
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2C.[Br-]
InChIKey: DAWQLRURZLXMJG-OIBOYYEISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.39, ALogP 1.92, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CC[N+](C)(C)C12.[Br-]
InChIKey: ZFRHXTXUGNXDGS-ANQAEFHNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.46, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Clc1ccc([C@@H]2CCNC[C@@]23CCCOC3)cc1Cl
InChIKey: FOZZHOLQHJQMRY-SWLSCSKDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 300.23, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C1S/C(=C\c2ccc(OCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1
InChIKey: BRWUZCBSWABPMR-XKZIYDEJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.3
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: RYBIYPPJKCXLPB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competitive binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.87, ALogP 5.01, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C
InChIKey: QUGJQHPXPDKQSU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.42, ALogP 1.91, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cc2c3ccccc3ccc2c2ccccc12
InChIKey: CNGJUUUZGJBLCO-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 467.52, ALogP 7.76, HBA 2, HBD 2, PSA 66.4, QED 0.26
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: OIMNBUIMEWNYHL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type E (SINGLE PROTEIN), Clostridium botulinum
UniProt: Q00496
Assay: Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 474.34, ALogP 7.18, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): COC[C@@]12CN(C(C)C)CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: UOWSMEUBNCLAHO-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.28, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21
InChIKey: IETGYNOUAIXUTD-YBEGLDIGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.86, ALogP 4.81, HBA 3, HBD 5, PSA 123.32, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc(C(=O)O)[nH]2)cc1
InChIKey: RMPQFEZMASYAHZ-YVLHZVERSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.41, ALogP 3.86, HBA 4, HBD 5, PSA 132.55, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: UKMSUNONTOPOIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 340.59, ALogP 7.89, HBA 1, HBD 1, PSA 37.3, QED 0.23
Compound (SMILES): O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OKXFBEYCJRMINR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(N)=S)cc1
InChIKey: DHEZMKZYJNFVFC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 339.46, ALogP 3.71, HBA 3, HBD 1, PSA 50.85, QED 0.87
Compound (SMILES): CCCN(C(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc2[nH]ccc2c1
InChIKey: LBNLMMKARBTIOL-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of human Gli1 expressed in mouse C3H10T1/2 cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.52, ALogP 5.95, HBA 2, HBD 1, PSA 53.17, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: LDRYCDRIKRFDRD-HAHDFKILSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 420.47, ALogP 5.82, HBA 2, HBD 4, PSA 86.02, QED 0.31
Compound (SMILES): O=C(Nc1ccc(-c2ccc3ccccc3c2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: JZCBGMAKTMOCFP-PKAZHMFMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.53, ALogP 6.97, HBA 2, HBD 4, PSA 86.02, QED 0.21
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc32)c(C)c1C(=O)O
InChIKey: XBBZAHDOGBGKGM-BOPFTXTBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 416.44, ALogP 4.47, HBA 3, HBD 5, PSA 123.32, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: GJYUDCNOWIRHBL-WQRHYEAKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 446.46, ALogP 4.48, HBA 4, HBD 5, PSA 132.55, QED 0.37
Compound (SMILES): Nc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: MVDKLMQNQSJYHJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 260.34, ALogP 3.92, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2cccc(N)c2)cc1
InChIKey: ZBBONVVBPSZXJW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.41, ALogP 5.17, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1N
InChIKey: SRXFPSNWVWAMBL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.36, ALogP 3.5, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cc(F)ccc23)C1=O
InChIKey: MUTLEZDXAUDNMD-ZSUDRMHPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 272.28, ALogP 1.99, HBA 2, HBD 2, PSA 63.19, QED 0.78
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(N)c(N)c2)cc1
InChIKey: GHOBTHCFQZXIBK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 315.42, ALogP 4.75, HBA 3, HBD 2, PSA 64.93, QED 0.69
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: CNWICPKRBQBLMF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.45, ALogP 6.45, HBA 2, HBD 1, PSA 33.12, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)nc(O)c1ccccc12
InChIKey: MWPPELUBOBZLKD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.45, ALogP 5.71, HBA 4, HBD 3, PSA 99.52, QED 0.31
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc21
InChIKey: FWBOEFCUNSPGBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 6.43, HBA 3, HBD 2, PSA 71.33, QED 0.33
Compound (SMILES): COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: QHFDSZUYDHUQHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 405.45, ALogP 5.88, HBA 2, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: JCZACUNINNBCHW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  58870 nM (pChEMBL 4.230000019073486)
Descriptors: MW 419.44, ALogP 5.52, HBA 3, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIKey: IVXBCFLWMPMSAP-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using Ub-rhodamine 110 as substrate
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 416.52, ALogP 4.66, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2ccc(Br)cc12
InChIKey: MOUUEZBTGQRNJV-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CCN1C(=N)N(C)/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: ZETKICHIMHKHIO-AWFGBBRASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 268.32, ALogP 2.24, HBA 2, HBD 2, PSA 63.19, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C(=O)O)c2C)cc1
InChIKey: VMAAFUOXTWPYRN-YVLHZVERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.44, ALogP 4.17, HBA 4, HBD 5, PSA 132.55, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: BFAFTEXTXVWPSX-BOPFTXTBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 344.37, ALogP 4.15, HBA 2, HBD 4, PSA 86.02, QED 0.54
Compound (SMILES): O=S(=O)([O-])Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1.[K+]
InChIKey: ZWGAYYADLYCXQH-TYYBGVCCSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep seminal vesicles COX1 assessed as PGE2 production after 10 mins by ELISA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 308.31, ALogP 2.45, HBA 5, HBD 3, PSA 104.06, QED 0.59
Compound (SMILES): COC[C@H]1[C@@H]2CNCC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: CJOKQBSVKKHHCD-COPLHBTASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: OWTIWTHXBDWNDV-HUUCEWRRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.21, ALogP 3.18, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): NC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RFTBXAYWUQYHOQ-CHWSQXEVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.17, ALogP 2.1, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CC#CNC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: QUJMNYWULZSJDX-HZPDHXFCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.22, ALogP 2.71, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): CC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RYHCLMRIRKKHKV-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.19, ALogP 3.2, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1
InChIKey: NKJLYFQDEGKIAY-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.54, ALogP 5.83, HBA 6, HBD 3, PSA 100.28, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: GFTOODFOXIDLNF-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.54, ALogP 5.83, HBA 6, HBD 3, PSA 100.28, QED 0.24
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2C.[Br-]
InChIKey: IRXMYBTYTZBCPY-LCOAMIHASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.49, ALogP 4.12, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2cccc(O)c2)cc1
InChIKey: JKDQWEZESBYNMI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.39, ALogP 5.3, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: SFFLHOMUFWFHRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 279.31, ALogP 4.18, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(F)c2)cc1
InChIKey: MMMNQMIQOUFMSK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.38, ALogP 5.44, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): O=P(O)(O)c1ccccc1S
InChIKey: XUDMIKRWJYMQKD-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 190.16, ALogP 0.78, HBA 2, HBD 3, PSA 57.53, QED 0.45
Compound (SMILES): CC(C)OP(=O)(OC(C)C)c1ccccc1CS
InChIKey: JFZVPWMZPZJUTE-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.35, ALogP 3.78, HBA 4, HBD 1, PSA 35.53, QED 0.64
Compound (SMILES): O=P(O)(O)c1ccccc1CS
InChIKey: MVLYXNMBKWWFNE-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.19, ALogP 0.92, HBA 2, HBD 3, PSA 57.53, QED 0.5
Compound (SMILES): CCC(S)P(=O)(OC(C)C)OC(C)C
InChIKey: SGAGKIQXGMCPPU-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 240.31, ALogP 3.7, HBA 4, HBD 1, PSA 35.53, QED 0.57
Compound (SMILES): CCC(S)P(=O)(O)O
InChIKey: PMCCSSODVYHTNA-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 156.14, ALogP 0.83, HBA 2, HBD 3, PSA 57.53, QED 0.41
Compound (SMILES): Clc1ccc([C@]23CNCC[C@H]2C3)cc1Cl
InChIKey: IWEJGKHITDGZSV-CABZTGNLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): COC[C@@H]1[C@@H]2CNCC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: CJOKQBSVKKHHCD-MISXGVKJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)cc1)C2
InChIKey: RTLOWGFIODTOMO-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.76, ALogP 2.61, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(OC(F)(F)F)cc1)C2
InChIKey: CREVKPZAPMYUJW-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 301.31, ALogP 2.85, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(F)c(Cl)c1)C2
InChIKey: SAIAWHLAJVOTCR-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 269.75, ALogP 2.75, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIKey: LSPLQALBHLTUIH-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.75, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(C(F)(F)F)c(Cl)c1)C2
InChIKey: KXJGGCUESGCVLH-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 319.75, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@]12CN[C@@H](C)C[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: UVVKDTGZBLYAEF-COLVAYQJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)(C)C2N3C)cc1.[Br-]
InChIKey: FTNOIUYXFLLZQD-HOUSFYCTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 394.54, ALogP 4.93, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): C[C@@H]1NN[C@@H](CO)[C@H](O)[C@@H]1O.Cl
InChIKey: XKKYKSUELVHSJA-NHYSEZIISA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha L-fucosidase
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 162.19, ALogP -2.43, HBA 5, HBD 5, PSA 84.75, QED 0.3
Compound (SMILES): C[C@@H]1NN[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]1O.Cl
InChIKey: JPMIFVDTFVHDRW-DVDIQFGZSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha L-fucosidase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 0.67, HBA 5, HBD 5, PSA 93.62, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(N2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: MVEDTVSXAMRDOG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 309.33, ALogP 3.89, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): CC(C)c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: RZCPYANRTWAKSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.42, ALogP 3.99, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): CC(C)c1cccc(N2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: DCPNIDQZXCTZIV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of RAHM-induced [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 283.42, ALogP 3.99, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): COc1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: XGWXPMUNGMSGIF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 271.36, ALogP 2.88, HBA 3, HBD 1, PSA 41.15, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: NBNVWUUSIXACRE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 297.45, ALogP 4.17, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1O
InChIKey: KOYRCBKCALKGKO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.32, ALogP 3.75, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1
InChIKey: STFAHYUUOLTNDD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 37470 nM (pChEMBL 4.429999828338623)
Descriptors: MW 317.39, ALogP 5, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): COC[C@@]12CCNC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: WGLPIGWBBSYDNT-KBPBESRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92