lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1nc(S(=O)(=O)Cc2ccccc2)c2ccccc21
InChIKey: NYCUGJXELJBOQX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.53, ALogP 3.67, HBA 5, HBD 0, PSA 72.27, QED 0.45
Compound (SMILES): O=C(O)COc1ccc(C(=O)O)cc1C(=O)/C=C/c1ccc(OCCCCOc2ccc(Cl)cc2)cc1
InChIKey: LIPUVXCUHQLFDX-WLRTZDKTSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human recombinant CysLT2 receptor expressed in human HEK293 cells assessed as reduction in LTD4-induced cytosolic free Ca2+ level after 30 mins by fluorescence assay relative to control
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 524.95, ALogP 5.64, HBA 6, HBD 2, PSA 119.36, QED 0.16
Compound (SMILES): CCCCCCCCCCCCOc1cccc(/C=C/C(=O)c2cc(C(=O)O)ccc2OCC(=O)O)c1
InChIKey: DBSKFJPBQIDDDV-BMRADRMJSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human recombinant CysLT2 receptor expressed in human HEK293 cells assessed as reduction in LTD4-induced cytosolic free Ca2+ level after 30 mins by fluorescence assay relative to control
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.63, ALogP 7.04, HBA 5, HBD 2, PSA 110.13, QED 0.12
Compound (SMILES): CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NNC(N)=S)cc1
InChIKey: IWUDELGJWOPEBX-VBKFSLOCSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as substrate assessed as production of 4-methylumbelliferone measured every 5 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.48, ALogP 1.39, HBA 4, HBD 4, PSA 99.49, QED 0.35
Compound (SMILES): N=C(N/N=C/c1ccco1)N/N=C/c1ccco1
InChIKey: PPEKKYIUEFATFJ-FNCQTZNRSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as substrate assessed as production of 4-methylumbelliferone measured every 5 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 245.24, ALogP 1.35, HBA 5, HBD 3, PSA 98.91, QED 0.43
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: OKJOQJJOXALQOR-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as substrate assessed as production of 4-methylumbelliferone measured every 5 mins by fluorescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.39, ALogP 3.72, HBA 4, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): C=CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: PLNLRLVILCPUHY-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as substrate assessed as production of 4-methylumbelliferone measured every 5 mins by fluorescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 366.42, ALogP 1.78, HBA 6, HBD 3, PSA 113.33, QED 0.55
Compound (SMILES): C=CCN/C(S)=N/N=C/c1cc(OCC)c(O)c([N+](=O)[O-])c1
InChIKey: DJVQTSULYOLUNP-OVCLIPMQSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as substrate assessed as production of 4-methylumbelliferone measured every 5 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 324.36, ALogP 2.09, HBA 6, HBD 3, PSA 109.35, QED 0.18
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)nc(OC)n1
InChIKey: ZGQLGVDZSLJIOC-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as substrate assessed as production of 4-methylumbelliferone measured every 5 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 437.5, ALogP 1.52, HBA 8, HBD 3, PSA 131.54, QED 0.55
Compound (SMILES): CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
InChIKey: NXAHGOGSOIHHRJ-KLTBDXOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 554.81, ALogP 7.72, HBA 4, HBD 2, PSA 83.83, QED 0.21
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
InChIKey: BJFLQQFMBZHWKK-JBJZXSFLSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 554.81, ALogP 7.72, HBA 4, HBD 2, PSA 83.83, QED 0.21
Compound (SMILES): NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)cc1
InChIKey: QOMKEZLUCGAMMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 337.33, ALogP 3.79, HBA 4, HBD 1, PSA 56.98, QED 0.74
Compound (SMILES): N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIKey: RRGORDHJLLMSHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 19220 nM (pChEMBL 4.71999979019165)
Descriptors: MW 392.18, ALogP 5.19, HBA 3, HBD 0, PSA 41.61, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C#N)cc2)cc1
InChIKey: CGIFDCBIWRRZLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.31, ALogP 4.44, HBA 4, HBD 0, PSA 50.84, QED 0.71
Compound (SMILES): NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIKey: UAWUBIOHSLQWDB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 23560 nM (pChEMBL 4.630000114440918)
Descriptors: MW 347.37, ALogP 4.19, HBA 3, HBD 1, PSA 43.84, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=S)cc2)cc1
InChIKey: DLUIPPLWXZORGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.39, ALogP 4.5, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: UWBPJLSLAOHMJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 17430 nM (pChEMBL 4.760000228881836)
Descriptors: MW 365.36, ALogP 4.33, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: BJNCMKBTDSALPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 381.81, ALogP 4.85, HBA 3, HBD 1, PSA 43.84, QED 0.66
Compound (SMILES): NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIKey: WDNPSNKOLYFIGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.26, ALogP 4.95, HBA 3, HBD 1, PSA 43.84, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=S)cc2)cc1
InChIKey: AFARHEIZDYGPLQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.39, ALogP 4.2, HBA 4, HBD 1, PSA 53.07, QED 0.69
Compound (SMILES): N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIKey: YABDXTKSSATXMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.28, ALogP 4.43, HBA 3, HBD 0, PSA 41.61, QED 0.7
Compound (SMILES): [11CH3]N1C(=O)C2(CCCCCN3CCc4sccc4C3)CCCc3cccc1c32
InChIKey: BRMKLGVNYMFSHN-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 (unknown origin)
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 394.58, ALogP 4.92, HBA 3, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): COc1cc(/C=C/c2cc(-c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: UZZQRMKZEWWBQZ-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.36, ALogP 3.68, HBA 5, HBD 3, PSA 87.6, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ncccc3C)OC[C@H]2C)c1
InChIKey: KQIRIHYIACIXAE-QZTJIDSGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 407.47, ALogP 2.59, HBA 7, HBD 0, PSA 82.37, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3nccc4ccccc34)OC[C@H]2C)c1
InChIKey: HIYMXVSQZFCQBY-UYAOXDASSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 443.51, ALogP 3.43, HBA 7, HBD 0, PSA 82.37, QED 0.47
Compound (SMILES): O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1
InChIKey: UOFXNRKZCLVAQG-BTYIYWSLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.46, ALogP 2.7, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1
InChIKey: AIJWSTPDSILCOZ-KXBFYZLASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.45, ALogP 2.16, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2CC[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)[C@H]3C2)n1
InChIKey: FLWWBLDVCVQTRI-BEFAXECRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.45, ALogP 2.16, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1noc(-c2ccccc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)n1
InChIKey: ORQIXYIDXFFJOU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.56, ALogP 4.4, HBA 7, HBD 0, PSA 88.25, QED 0.44
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1
InChIKey: WCBKKIZAULHQSK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.56, ALogP 3.86, HBA 7, HBD 0, PSA 88.25, QED 0.6
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
InChIKey: BOLNPUUFITZYID-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 461.57, ALogP 3.77, HBA 6, HBD 1, PSA 91.42, QED 0.59
Compound (SMILES): CCOc1cccc(C(=O)N(C)[C@H](CCNC(=O)c2cccn2C)Cc2ccccc2)c1
InChIKey: FEEAYUXIGFRTRF-JOCHJYFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.55, ALogP 3.93, HBA 4, HBD 1, PSA 63.57, QED 0.53
Compound (SMILES): CCn1nc(C)cc1C(=O)NCC[C@H](Cc1ccccc1)N(C)C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: HVRDTLXWYSZVKS-HSZRJFAPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.62, ALogP 3.6, HBA 7, HBD 1, PSA 97.94, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1
InChIKey: NZGWWLVLKZCABD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 4.84, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): Cc1c(S(=O)(=O)Cc2ccc(F)cc2)c2ccccn2c1CC(=O)N(C)Cc1ccc(F)cc1
InChIKey: UNXRQEAJSLVXIL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 482.55, ALogP 4.7, HBA 4, HBD 0, PSA 58.86, QED 0.38
Compound (SMILES): [3H]c1cccc([3H])c1-c1nnc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccccc2F)o1
InChIKey: HYBZWVLPALMACV-JQGZANCBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.52, ALogP 5.15, HBA 6, HBD 0, PSA 72.12, QED 0.42
Compound (SMILES): COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1
InChIKey: TWCRHJLMMAYSTE-ZFWWWQNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 436.33, ALogP 4.34, HBA 4, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1
InChIKey: GDIVCKLSNKXINP-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.59, ALogP 5.23, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): CC(C)N(CCOc1ccc(-c2nc3ccccc3[nH]2)cc1)C(C)C
InChIKey: PYQMEKHFZSJYQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.47, ALogP 4.73, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): c1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: GPCCQUBMGXQCPH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 23050 nM (pChEMBL 4.639999866485596)
Descriptors: MW 307.4, ALogP 3.7, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: DQHHGJIDSIEIRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 321.42, ALogP 4.09, HBA 3, HBD 1, PSA 41.15, QED 0.77
Compound (SMILES): c1ccc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: FVWQPWJWXDUYOX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 2.94, HBA 4, HBD 1, PSA 50.38, QED 0.78
Compound (SMILES): c1ccc2cc(Cn3cc(CN(Cc4cn(Cc5ccc6ccccc6c5)nn4)Cc4cn(Cc5ccc6ccccc6c5)nn4)nn3)ccc2c1
InChIKey: RHZRCMIMQMCMJI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 680.82, ALogP 7.27, HBA 10, HBD 0, PSA 95.37, QED 0.13
Compound (SMILES): c1ccc(-c2ccc(Cn3cc(CN(Cc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)Cc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)nn3)cc2)cc1
InChIKey: JSDXGKQQUKXTJO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 758.93, ALogP 8.81, HBA 10, HBD 0, PSA 95.37, QED 0.1
Compound (SMILES): O=C(c1ccccc1)c1ccc(Cn2cc(COCc3cn(Cc4ccc(C(=O)c5ccccc5)cc4)nn3)nn2)cc1
InChIKey: FOOGYSALFGMCFV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of human Hsp90 ATPase activity assessed as inhibition of ATP hydrolysis after 60 mins by fluorimetric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 568.64, ALogP 5.15, HBA 9, HBD 0, PSA 104.79, QED 0.19
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(Cn3cc(COCc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)nn3)ccc21
InChIKey: YTNPZRSFESTBAF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of human Hsp90 ATPase activity assessed as inhibition of ATP hydrolysis after 60 mins by fluorimetric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 620.63, ALogP 4.23, HBA 11, HBD 0, PSA 138.93, QED 0.24
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCn1cc(COCc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1
InChIKey: HIOMQJARFWQBQP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of human Hsp90 ATPase activity assessed as inhibition of ATP hydrolysis after 60 mins by fluorimetric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 554.57, ALogP 1.96, HBA 11, HBD 0, PSA 145.41, QED 0.24
Compound (SMILES): c1ccc2c(Cn3cc(COCc4cn(Cc5cccc6ccccc56)nn4)nn3)cccc2c1
InChIKey: WZOWMZPWMXOWIP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 460.54, ALogP 4.99, HBA 7, HBD 0, PSA 70.65, QED 0.32
Compound (SMILES): c1ccc(-c2ccc(Cn3cc(COCc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)nn3)cc2)cc1
InChIKey: HTQMZPSBXJTABO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 512.62, ALogP 6.02, HBA 7, HBD 0, PSA 70.65, QED 0.22
Compound (SMILES): O=C(c1ccccc1)c1ccc(Cn2cc(CN(Cc3cn(Cc4ccc(C(=O)c5ccccc5)cc4)nn3)Cc3cn(Cc4ccc(C(=O)c5ccccc5)cc4)nn3)nn2)cc1
InChIKey: SLXHSAUDQXBTJJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 842.96, ALogP 7.5, HBA 13, HBD 0, PSA 146.58, QED 0.08
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(Cn3cc(CN(Cc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)Cc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)nn3)ccc21
InChIKey: HRNDPDHRQJANMR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 920.95, ALogP 6.13, HBA 16, HBD 0, PSA 197.79, QED 0.14
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCn1cc(CN(Cc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)Cc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1
InChIKey: RCQDSXFQPIJAAZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 821.86, ALogP 2.72, HBA 16, HBD 0, PSA 207.51, QED 0.11
Compound (SMILES): c1ccc2c(Cn3cc(CN(Cc4cn(Cc5cccc6ccccc56)nn4)Cc4cn(Cc5cccc6ccccc56)nn4)nn3)cccc2c1
InChIKey: XMRIVXVULBGBEB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 680.82, ALogP 7.27, HBA 10, HBD 0, PSA 95.37, QED 0.13
Compound (SMILES): c1ccc2c(Cn3cc(CCCCc4cn(Cc5cccc6ccccc56)nn4)nn3)cccc2c1
InChIKey: GYWBLKRAWMHTAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 472.6, ALogP 5.84, HBA 6, HBD 0, PSA 61.42, QED 0.25
Compound (SMILES): c1ccc2cc(Cn3cc(CCCCc4cn(Cc5ccc6ccccc6c5)nn4)nn3)ccc2c1
InChIKey: WELPEACSBASIAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of human Hsp90 ATPase activity assessed as inhibition of ATP hydrolysis after 60 mins by fluorimetric analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 472.6, ALogP 5.84, HBA 6, HBD 0, PSA 61.42, QED 0.25
Compound (SMILES): O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1cc(Br)cs1
InChIKey: BEGAJSOBXUVZKP-ABAIWWIYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.29, ALogP 2.63, HBA 4, HBD 1, PSA 60.85, QED 0.83
Compound (SMILES): O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1cccc(Br)c1
InChIKey: TVLDNLINZRNKES-PBHICJAKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 401.26, ALogP 2.57, HBA 3, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1ccc(Br)cc1
InChIKey: UTFPDQLPXOXPSM-PBHICJAKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 401.26, ALogP 2.57, HBA 3, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): COc1cc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)c3ccccc32)cc(OC)c1OC
InChIKey: KWJXQSQVOWQQJY-PBHICJAKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.44, ALogP 1.83, HBA 6, HBD 1, PSA 88.54, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccccc1C(O)c1ccccc1
InChIKey: AIHHQWUKHCUKLJ-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Binding affinity to recombinant Pseudomonas aeruginosa PqsD at 298 K by ITC assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 229.24, ALogP 2.68, HBA 3, HBD 1, PSA 63.37, QED 0.65
Compound (SMILES): CCn1c(C)c(C)[n+](CC)c1SCC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.[Br-]
InChIKey: ZMALYLCOOAMZOT-DHBRAOIWSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of recombinant human F13a-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 609.77, ALogP 3.98, HBA 7, HBD 3, PSA 130.61, QED 0.17
Compound (SMILES): CCCc1c(CCC)[n+](C)c(SCC(=O)CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)n1C.[Br-]
InChIKey: NAKSITYQJCGJLC-DHBRAOIWSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of recombinant human F13a-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 637.82, ALogP 4.3, HBA 7, HBD 3, PSA 130.61, QED 0.14
Compound (SMILES): Cc1c(C)[n+](C)c(SCC(=O)CC[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)O)n1C.[Br-]
InChIKey: ANZZIUPUYSBKNN-FYZYNONXSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of recombinant human F13a-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.59, ALogP 1.4, HBA 7, HBD 3, PSA 130.61, QED 0.3
Compound (SMILES): CCC[n+]1c(C)c(C)n(C)c1SCC(=O)CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O.[Br-]
InChIKey: MEDXPCQUIBMONM-BOXHHOBZSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of recombinant human F13a-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 519.64, ALogP 2.28, HBA 7, HBD 3, PSA 130.61, QED 0.26
Compound (SMILES): CCCc1c(CCC)[n+](C)c(SCC(=O)CC[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)O)n1C.[Br-]
InChIKey: NKVRZNXQLGLNPQ-BOXHHOBZSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of recombinant human F13a-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 547.7, ALogP 2.69, HBA 7, HBD 3, PSA 130.61, QED 0.22
Compound (SMILES): CC[S+](CC)CC(=O)CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O.[Br-]
InChIKey: VMQMFQZTTDYWAF-LMOVPXPDSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human tissue transglutaminase-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.53, ALogP 1.49, HBA 5, HBD 3, PSA 121.8, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(O)cc3)nc2c1
InChIKey: CPQLMFZCFVDANN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN(C)C)cc3)nc2c1
InChIKey: LXOFWGQRZZFMFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 3.48, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1
InChIKey: FRSWFNMTSFMEFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.44, ALogP 4.26, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: ULFZHPSKEWCTNR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 321.42, ALogP 4.01, HBA 3, HBD 1, PSA 41.15, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: XVWGGOXBAAKLJP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 335.45, ALogP 4.4, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: JNNLSQKEHIMVGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 3.25, HBA 4, HBD 1, PSA 50.38, QED 0.78
Compound (SMILES): Oc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: GGUHTGJGVJGBEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 244.68, ALogP 3.59, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: UFPXLIINJWSSMV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.8, ALogP 3.82, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: MRCUDDHDPPYVCN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.86, ALogP 4.6, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): CC(C)N(CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1)C(C)C
InChIKey: QEGIKSFQWDYIPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 371.91, ALogP 5.38, HBA 3, HBD 1, PSA 41.15, QED 0.61
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: BBTOCHYFQHOWFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 341.84, ALogP 4.36, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: JWMNDJKJQTZJKT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.87, ALogP 4.75, HBA 3, HBD 1, PSA 41.15, QED 0.72
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: MKCZJPWVOINYIU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.84, ALogP 3.59, HBA 4, HBD 1, PSA 50.38, QED 0.76
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: YOVHNJSQWZOPJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.41, ALogP 3.95, HBA 3, HBD 1, PSA 41.15, QED 0.72
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: LUBUSRLQUIHRJC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 281.36, ALogP 3.17, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: CLQICLOLCAXNFR-IRXDYDNUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenates after 120 mins by liquid scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 261.41, ALogP 3.51, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1OC/C=C/c1ccccc1
InChIKey: HYFJQSQZTSOCBD-BAMWUGHESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenates after 120 mins by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 259.39, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Oc1ccc2cc[nH]c2c1
InChIKey: XAWPKHNOFIWWNZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human HMV-II cell derived tyrosinase using DOPA as substrate incubated for 5 mins by light absorbance method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 133.15, ALogP 1.87, HBA 1, HBD 2, PSA 36.02, QED 0.57
Compound (SMILES): O=C(NC1CCN(CC(=O)c2c[nH]c3ccc(O)cc23)CC1)c1ccc(O)c(O)c1
InChIKey: VEMVXQOWRPHQDS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from Wistar rat cerebral cortex GluN2B after 120 mins
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 409.44, ALogP 2.36, HBA 6, HBD 5, PSA 125.89, QED 0.33
Compound (SMILES): c1cc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1OCCCN1CCCCC1
InChIKey: BJFLXZBZOOYWHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 436.64, ALogP 5.86, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: DJQPPCKJISCIND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 450.67, ALogP 5.79, HBA 4, HBD 0, PSA 24.94, QED 0.38
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: YIPZCNUQIVFNNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 1.212 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.69, ALogP 5.98, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: UECWSKCGHVGSNX-WOJGMQOQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 490.69, ALogP 6.09, HBA 5, HBD 0, PSA 42.01, QED 0.19
Compound (SMILES): c1cc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1OCCCCN1CCCCC1
InChIKey: KJOKCCIMCKAQSF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 450.67, ALogP 6.25, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): c1cc(-c2ccc(OCCN3CCCCC3)cc2)ccc1OCCCN1CCCCC1
InChIKey: VALHVXDJMNJPGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 422.61, ALogP 5.47, HBA 4, HBD 0, PSA 24.94, QED 0.47
Compound (SMILES): FC1(F)CCN(CCCOc2ccc(-c3ccc(OCCCN4CCCCC4)cc3)cc2)CC1
InChIKey: OBQIIHKBRJTTBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 9.31 nM (pChEMBL 8.029999732971191)
Descriptors: MW 472.62, ALogP 6.11, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): c1cc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1CN1CCCCC1
InChIKey: YHEPGTQKCQTSEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 392.59, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): C(=C/c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1)\CN1CCCCC1
InChIKey: VTCNWWJCRSYLPI-VQHVLOKHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.655 nM (pChEMBL 9.180000305175781)
Descriptors: MW 418.63, ALogP 6.11, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(OCCCN4CCCCC4)cc3)cc2)CC1
InChIKey: DEFQVZRYCAWXNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 393.58, ALogP 4.36, HBA 4, HBD 0, PSA 18.95, QED 0.65
Compound (SMILES): C(#Cc1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1)CN1CCCCC1
InChIKey: AFGAQJQQTWMXNX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 416.61, ALogP 5.45, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): C(=C\c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1)\CN1CCCCC1
InChIKey: VTCNWWJCRSYLPI-CLFYSBASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 418.63, ALogP 6.11, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): c1cc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1CCCN1CCCCC1
InChIKey: GXZFJFVWFZQOSX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 420.64, ALogP 6.03, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)c(CN2CCCCC2)c1
InChIKey: REJHWHKAYIUXPP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 392.59, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): c1cc(CN2CCCCC2)cc(-c2ccc(OCCCN3CCCCC3)cc2)c1
InChIKey: LICGJXJKGKUTSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.549 nM (pChEMBL 9.260000228881836)
Descriptors: MW 392.59, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): O=C(CCc1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: REBWTRDQCCIPKR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 492.7, ALogP 6.01, HBA 5, HBD 0, PSA 42.01, QED 0.24
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CCCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: LUHSSVFDEXUDFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from histamine H3 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 478.72, ALogP 6.37, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(=O)O)CC3)cc2c1
InChIKey: QSTRMHABOYMJLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 2.8, HBA 2, HBD 2, PSA 73.4, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: QGUMEWLTIYRZFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by Rb efflux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 3.49, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CC(C)(O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: IINOFUOFXJJMDX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 300.4, ALogP 3.18, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CC(O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: RQIRUEDHDVTKPM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.38, ALogP 2.79, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CC(=O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: AWTNCVWSLWPPIR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.36, ALogP 3, HBA 2, HBD 1, PSA 53.17, QED 0.94