lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: DYXBBOLAFDRFJD-OLZOCXBDSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.45, ALogP 3.11, HBA 4, HBD 1, PSA 64.59, QED 0.82
Compound (SMILES): CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C(C)C)c2O1
InChIKey: HDALWMJUCWFWTK-XNVGXSDDSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 302.42, ALogP 3.49, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CCC)N2
InChIKey: OWXPWWAWLVIWOM-JYCRYNECSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 302.42, ALogP 3.64, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(S)cc2)cc1
InChIKey: SKPGSBUDRRMBHT-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 300.33, ALogP 2.87, HBA 4, HBD 2, PSA 71.44, QED 0.39
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OCTADEKBEAHCGJ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.27, ALogP 2.58, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): O=C1CCCCC1
InChIKey: JHIVVAPYMSGYDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 98.14, ALogP 1.52, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CCCCCCc1nc2c([nH]1)N1CC3(CCCC3)N=C1N(C)C2=O
InChIKey: RSBCLMHCVBZLIE-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 329.45, ALogP 3.11, HBA 4, HBD 1, PSA 64.59, QED 0.84
Compound (SMILES): CCc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)cc1
InChIKey: OYFMHLVBUQOKSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 360.48, ALogP 5.04, HBA 4, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccccc1
InChIKey: LMTOUHLEUVLGSR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 332.43, ALogP 4.48, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: IUQGCASIGSSLDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 328.42, ALogP 3.62, HBA 2, HBD 4, PSA 86.02, QED 0.69
Compound (SMILES): COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: BCJABVRQTWUBDN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.4, ALogP 4.05, HBA 3, HBD 3, PSA 83.22, QED 0.74
Compound (SMILES): COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1
InChIKey: GGSRTLSKGOVWPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.82, ALogP 4.4, HBA 3, HBD 3, PSA 83.22, QED 0.72
Compound (SMILES): O=C1CCCCCCC1
InChIKey: IIRFCWANHMSDCG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 126.2, ALogP 2.3, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): CCC(CC)c1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: GSKSVHOMNJJTSR-MNOVXSKESA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.39, ALogP 2.5, HBA 4, HBD 1, PSA 64.59, QED 0.93
Compound (SMILES): CC(C)CCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: LJFIYGMHKTXCBP-MNOVXSKESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.39, ALogP 2.18, HBA 4, HBD 1, PSA 64.59, QED 0.93
Compound (SMILES): CCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: DYIUKMSMAJWWAT-NEPJUHHUSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.42, ALogP 2.72, HBA 4, HBD 1, PSA 64.59, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: UBHKJRYGKOSQDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 423.54, ALogP 3.88, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: MGZUYPJNZCAWET-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 480.59, ALogP 2.9, HBA 6, HBD 3, PSA 139.57, QED 0.23
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: OWYXLMBYROZKCG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.58, ALogP 2.35, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): CCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: MDOGBVLWCBWUMC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 2364 nM (pChEMBL 5.630000114440918)
Descriptors: MW 495.4, ALogP 3.88, HBA 5, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCNCC1
InChIKey: WNTBTMKJYOUUFC-KAYWLYCHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 2.5, HBA 4, HBD 6, PSA 130.91, QED 0.19
Compound (SMILES): NCc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: YJQFUOPHSUCEMH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 541.76, ALogP 6.39, HBA 6, HBD 2, PSA 61.96, QED 0.24
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIKey: ZFGYWDOYPORYJS-CLJLJLNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 516.65, ALogP 2.84, HBA 4, HBD 5, PSA 122.12, QED 0.21
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: XCHLEGMBTYTUAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.61, ALogP 5.31, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: OCRVXYBQYJBRFX-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 502.62, ALogP 2.63, HBA 4, HBD 6, PSA 144.9, QED 0.19
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(C)(C)N)C(N)=O
InChIKey: RVAXPKJGCHKWJV-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 502.62, ALogP 2.24, HBA 4, HBD 6, PSA 158.89, QED 0.21
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LVEDGSIMCSQNNX-INIZCTEOSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.3, ALogP 3.17, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC(C)C)cc1
InChIKey: WRRCDFGNQSIJIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 374.51, ALogP 5.56, HBA 4, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): NCCc1c[nH]c2cccc(O)c12
InChIKey: FKIRTWDHOWAQGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for the binding affinity to hippocampus striatal membranes at 5-hydroxytryptamine 1A receptor binding site by using [3H]-8-OH- DPAT as a radioligand.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CCCNC(C)Cc1cc(OC)c(Br)cc1OC
InChIKey: UGQKMZIPUUQGHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): C[Si](C)(C)OC(C#N)C1CCCCCCCC1
InChIKey: HIDIISNAMDOLDX-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 253.46
Compound (SMILES): C[Si](C)(C)OC(C#N)C1CCCCCC1
InChIKey: SWWJKYMECKIRPC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.41
Compound (SMILES): O=CC1CCCCCC1
InChIKey: UGBFRCHGZFHSBC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 126.2, ALogP 2.16, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(F)cc1
InChIKey: FUSKIBWHJAWEFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 349.43, ALogP 4.19, HBA 3, HBD 3, PSA 70.23, QED 0.78
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCS1
InChIKey: JECXXFXYJAQVAH-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was evaluated for its affinity towards cannabinoid receptor 1 (CB1) in rat brain
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 432.7, ALogP 7.61, HBA 4, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O
InChIKey: LVEVTMWLRZZDCH-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was evaluated for its affinity towards cannabinoid receptor 1 (CB1) in rat brain
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 432.7, ALogP 7.72, HBA 4, HBD 2, PSA 40.46, QED 0.33
Compound (SMILES): CC(=O)c1cc(OCc2cccc(C(F)(F)F)c2)ccc1OCCCO
InChIKey: FZYJQIYSVPSTKF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.35, ALogP 4.25, HBA 4, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): O=C1NC(=O)c2ccccc21
InChIKey: XKJCHHZQLQNZHY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSM as substrate incubated for 30 mins by luminescence based assay
Measurement: IC50 = 20220 nM (pChEMBL 4.690000057220459)
Descriptors: MW 147.13, ALogP 0.57, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): O=C(c1ccccc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: RJGRIQHRWRGLJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 321.46, ALogP 4.6, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1
InChIKey: JNFDCDGQVIEXPD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 550.48, ALogP 3.6, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NO)cc1
InChIKey: XNSXZLYFBPIUKQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.42, ALogP 2.03, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)NO)cc1
InChIKey: VXXLUYPODYWRKE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 374.42, ALogP 2.32, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): Cc1c[n+](CCN)ccc1/C=C/c1cccc2ccccc12.[Br-]
InChIKey: XSRVTSSJZQCGIG-RRABGKBLSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.4, ALogP 3.56, HBA 1, HBD 1, PSA 29.9, QED 0.73
Compound (SMILES): CC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: GLYANHIUMJTDGR-RRABGKBLSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 288.37, ALogP 3.89, HBA 1, HBD 0, PSA 20.95, QED 0.67
Compound (SMILES): Brc1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: BVLPCBPJCFRUBA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 295.18, ALogP 3.32, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): c1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: WNWALBVQAAIULR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 216.28, ALogP 2.56, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): CC(=O)c1cc(OCc2ccc(C)c(C)c2)ccc1OCCCC#N
InChIKey: YJONCENRYXWJQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.42, ALogP 4.77, HBA 4, HBD 0, PSA 59.32, QED 0.51
Compound (SMILES): CCCCCCC(=O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: QJSPAMOJYVCLHT-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was evaluated for its affinity towards cannabinoid receptor 1 (CB1) in rat brain
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.51, ALogP 6.16, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): COc1cccc(COc2ccc(OCCCC#N)c(C(C)=O)c2)c1
InChIKey: RWFMHQHNWOQIKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.39, ALogP 4.16, HBA 5, HBD 0, PSA 68.55, QED 0.51
Compound (SMILES): CC(=O)c1cc(OCc2ccc(Cl)c(Cl)c2)ccc1OCCCC#N
InChIKey: JTBCPLIQMCUYRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.26, ALogP 5.46, HBA 4, HBD 0, PSA 59.32, QED 0.45
Compound (SMILES): CC(=O)c1cc(OCc2cccc(C(F)(F)F)c2)ccc1OCCCC#N
InChIKey: IULLESORCKYMGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.36, ALogP 5.17, HBA 4, HBD 0, PSA 59.32, QED 0.47
Compound (SMILES): CC(=O)c1cc(OCc2cccc(F)c2)ccc1OCCCO
InChIKey: JOKNHFMIWBWTSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.34, ALogP 3.37, HBA 4, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): CC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCO
InChIKey: MHODIFLBQADZMI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.8, ALogP 3.88, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): COC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCCC#N
InChIKey: OFCZIQWBJJBJNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.84, ALogP 4.78, HBA 5, HBD 0, PSA 68.55, QED 0.47
Compound (SMILES): COC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BDKPVZLOOWYKEV-YPSJUKSRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.6, ALogP 2.67, HBA 6, HBD 3, PSA 139.57, QED 0.26
Compound (SMILES): CC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N
InChIKey: GUPDLPSKUKYUFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.81, ALogP 4.8, HBA 4, HBD 0, PSA 59.32, QED 0.51
Compound (SMILES): N#CCOc1ccc(OCc2cccc(Cl)c2)cc1C=O
InChIKey: WGNIALPMXYEHBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.73, ALogP 3.63, HBA 4, HBD 0, PSA 59.32, QED 0.76
Compound (SMILES): Cc1c[n+](CCO)ccc1/C=C/c1cccc2ccccc12.[Cl-]
InChIKey: QGTNKFOIWAVYKZ-RRABGKBLSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 290.39, ALogP 3.6, HBA 1, HBD 1, PSA 24.11, QED 0.73
Compound (SMILES): CCCCCCC(C)OC(=O)CC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: GXYIICGRVFWTIO-GEEYTBSJSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.6, ALogP 6.16, HBA 3, HBD 0, PSA 47.25, QED 0.15
Compound (SMILES): CCNC(=O)NC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: MGPOVRQOQYJUHM-ASTDGNLGSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 360.44, ALogP 3.14, HBA 2, HBD 2, PSA 62.08, QED 0.69
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-HONMWMINSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2O)cc1
InChIKey: SHAHPWSYJFYMRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NHZWWMLZMGWNPU-ZZJQNEBHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.76, ALogP 6.21, HBA 3, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)C(=O)O
InChIKey: LZWZXWJNHWBFTP-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 242.31, ALogP 2.74, HBA 3, HBD 1, PSA 71.44, QED 0.34
Compound (SMILES): CC(C)N(C(=O)N1C[C@H](C(=O)O)[C@H](N=C(N)N)C1)C(C)C
InChIKey: VNZOPOAQDWLBJL-VHSXEESVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 299.38, ALogP -0.12, HBA 3, HBD 3, PSA 125.25, QED 0.49
Compound (SMILES): CC(C)N(CCc1ccccn1)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1
InChIKey: JACWYSASPWFQBF-KGLIPLIRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.39, ALogP 0.8, HBA 4, HBD 2, PSA 99.76, QED 0.84
Compound (SMILES): CC(=O)c1cc(OCc2cccc(F)c2)ccc1OCCCC#N
InChIKey: GYEYJBGGIFLBIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.36, ALogP 4.29, HBA 4, HBD 0, PSA 59.32, QED 0.54
Compound (SMILES): C=CC(=O)NC[C@H]1[C@H](N)[C@H](C(=O)O)CN1C(=O)N(CC)C(C)C
InChIKey: HJANSSFSHHBPQS-NTZNESFSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 326.4, ALogP -0.15, HBA 4, HBD 3, PSA 115.97, QED 0.59
Compound (SMILES): CCN(C(=O)N1C[C@@H](C(=O)O)[C@@H](N)[C@@H]1CNC(C)=O)C(C)C
InChIKey: VMIVSKYTLYPRNN-GRYCIOLGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 314.39, ALogP -0.31, HBA 4, HBD 3, PSA 115.97, QED 0.64
Compound (SMILES): COC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N
InChIKey: ZPPZLSRIOAVXIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 359.81, ALogP 4.39, HBA 5, HBD 0, PSA 68.55, QED 0.52
Compound (SMILES): N#CCCCOc1ccc(OCc2cccc(Cl)c2)cc1CO
InChIKey: CFSVZLGZRCLWQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.8, ALogP 4.09, HBA 4, HBD 1, PSA 62.48, QED 0.74
Compound (SMILES): COCCn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)ccc21
InChIKey: XWTGFUGJJCIZRY-XBXARRHUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (30-60)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.05, ALogP 4.8, HBA 5, HBD 0, PSA 54.78, QED 0.44
Compound (SMILES): CCn1ccc2cccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)c21
InChIKey: IBJIONZZKQZZDE-CSKARUKUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (120-140)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.02, ALogP 5.17, HBA 4, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[I-]
InChIKey: JWXOJSQIAOTKFF-RRABGKBLSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): CCN(C(=O)N1C[C@@H](C(=O)O)[C@@H](N)[C@@H]1CNC(=O)C(F)(F)F)C(C)C
InChIKey: KRSIVMHLZOHCGR-KXUCPTDWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.36, ALogP 0.23, HBA 4, HBD 3, PSA 115.97, QED 0.64
Compound (SMILES): CCC(=O)NC[C@H]1[C@H](N)[C@H](C(=O)O)CN1C(=O)N(CC)C(C)C
InChIKey: RLGYURHSRVSHKX-NTZNESFSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.41, ALogP 0.08, HBA 4, HBD 3, PSA 115.97, QED 0.64
Compound (SMILES): C[C@H](c1c[nH]cn1)[C@@H](C)N
InChIKey: QQTWSOMOTYJIQP-NTSWFWBYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against Histamine H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 139.2, ALogP 0.86, HBA 2, HBD 2, PSA 54.7, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1
InChIKey: NDPDHIAURPITPI-ZJUUUORDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 257.33, ALogP 0.57, HBA 3, HBD 2, PSA 86.87, QED 0.75
Compound (SMILES): N#CCOc1ccc(OCc2cccc(Cl)c2)cc1CO
InChIKey: KKAFDAKUSCZKHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.74, ALogP 3.31, HBA 4, HBD 1, PSA 62.48, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+](=O)[O-]
InChIKey: AKHBBXPUWYDYHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 302.29, ALogP 1.1, HBA 7, HBD 3, PSA 150.06, QED 0.56
Compound (SMILES): Nc1ncc(Cc2cccc(Br)c2)c(N)n1
InChIKey: OXZQHMIUOCASIG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 279.14, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): COc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: VJSZGADWCZOKOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: QROBKDOXPSLZLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 257.3, ALogP 1.19, HBA 5, HBD 3, PSA 106.92, QED 0.77
Compound (SMILES): NCCc1coc2ccc(C(N)=O)cc12
InChIKey: JLRCCKQYIBQABB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In Vitro Binding affinity againist 5-HT1A receptor by displacing [3H]8-OH-DPAT from pig cortex
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 204.23, ALogP 1.03, HBA 3, HBD 2, PSA 82.25, QED 0.78
Compound (SMILES): NCCC1COc2ccc(C(N)=O)cc21
InChIKey: YPQJBCKTOCWAQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In Vitro Binding affinity againist 5-HT1A receptor by displacing [3H]8-OH-DPAT from pig cortex
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 206.24, ALogP 0.61, HBA 3, HBD 2, PSA 78.34, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: NQSCOFZZUOYTNT-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.69, ALogP 4.39, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): C#CC(C)Oc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: CSVWGAZPMRHMHB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 1534 nM (pChEMBL 5.809999942779541)
Descriptors: MW 467.34, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CC)N2
InChIKey: HOVPRNGLKDSXLM-QXQDIAAESA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 289.38, ALogP 2.65, HBA 3, HBD 3, PSA 62.39, QED 0.78
Compound (SMILES): CC(C)N(CCCN)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1
InChIKey: ZKRGUXITRVJZAB-ZJUUUORDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 272.35, ALogP -0.49, HBA 4, HBD 3, PSA 112.89, QED 0.62
Compound (SMILES): CC(C)N(CCCCC(=O)O)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1
InChIKey: YUKRHGUNODFUCU-MNOVXSKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.37, ALogP 0.42, HBA 4, HBD 3, PSA 124.17, QED 0.58
Compound (SMILES): CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1
InChIKey: VUJKACBPUKWALD-OZDYYWIQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 274.36, ALogP 2.86, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CCC(CC)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1
InChIKey: QUNRCMDAJDSMHO-BDAKNGLRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 228.29, ALogP 0.29, HBA 3, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): CCN(CC)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1
InChIKey: OFFZJNNHEYMLGF-SFYZADRCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.28, ALogP -0.21, HBA 3, HBD 2, PSA 86.87, QED 0.7
Compound (SMILES): CCCCCCC(O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MRAWPNLCWYURBV-PWCSWUJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was evaluated for its affinity towards cannabinoid receptor 1 (CB1) in rat brain
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 358.52, ALogP 6.01, HBA 3, HBD 2, PSA 49.69, QED 0.48
Compound (SMILES): O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)NCCc2ccccc2)N1
InChIKey: OIGJSPKGNCQSPK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.85, ALogP 1.74, HBA 4, HBD 3, PSA 104.37, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)NCc2ccccc2)N1
InChIKey: UINIBWYRPFJFEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.82, ALogP 1.7, HBA 4, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): CN(C)CCc1coc2ccc(C(N)=O)cc12
InChIKey: WMCQQCPVMMLQSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In Vitro Binding affinity againist 5-HT1A receptor by displacing [3H]8-OH-DPAT from pig cortex
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 232.28, ALogP 1.64, HBA 3, HBD 1, PSA 59.47, QED 0.87
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: VQLAKBFYOTWPMJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.85, ALogP 2.57, HBA 4, HBD 2, PSA 92.34, QED 0.58
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: LEBBTVSIKGGRGD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.77, ALogP 1.4, HBA 4, HBD 2, PSA 92.34, QED 0.82
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
InChIKey: ANFZKXZLBPCNED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 276.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 393.45, ALogP 0.89, HBA 8, HBD 3, PSA 127.82, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
InChIKey: UJYPHTUHPMQTNN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 157.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.5, ALogP 0.79, HBA 8, HBD 3, PSA 149.07, QED 0.47
Compound (SMILES): Oc1ccc2c(Cc3ccc(CN4CCCC4)c(O)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIKey: FWXFFAQBLUCZPF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 528.72, ALogP 6.64, HBA 6, HBD 2, PSA 56.17, QED 0.26
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)NCCc1c[nH]cn1
InChIKey: AZFVDRVLEHZFNZ-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity of compound against Histamine H3 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 0.64, HBA 3, HBD 3, PSA 83.8, QED 0.71
Compound (SMILES): CCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C(C)C)c2O1
InChIKey: QNICAWNWEAOMOG-OZDYYWIQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 288.39, ALogP 3.1, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CNC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2
InChIKey: LUMLPSQDBFEZGL-QFZKOWMDSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 289.38, ALogP 2.51, HBA 3, HBD 3, PSA 62.39, QED 0.8
Compound (SMILES): CC(C)C1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2O1
InChIKey: PHHADGBQMSPVFE-CKZVMRIZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 300.4, ALogP 3.1, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1)CC(=O)C(=O)O
InChIKey: UZQCYIQOXAAUAY-VOTSOKGWSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 218.21, ALogP 1.31, HBA 3, HBD 1, PSA 71.44, QED 0.46
Compound (SMILES): CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2
InChIKey: LLOKUONBZNWAHU-APBZJUGRSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 288.39, ALogP 3.1, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2
InChIKey: KYVDHDJATMBERL-OBNKUBODSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 274.36, ALogP 2.71, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UDNGFKCTOSJRRK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 467.55, ALogP 1.7, HBA 6, HBD 4, PSA 147.14, QED 0.28
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cccc4ccn(C)c34)c(Cl)c2)CC1
InChIKey: RINLDUKDNNFJSS-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454, ALogP 4.69, HBA 4, HBD 0, PSA 45.55, QED 0.54
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: IRZABLOJOJACMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 311.4, ALogP 3.96, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: BRHXKZALFBLRIF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 481.37, ALogP 3.49, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)NC=O)CCNCC1
InChIKey: PFJXRSKIAGAAGG-JWQCQUIFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 1791 nM (pChEMBL 5.75)
Descriptors: MW 515.62, ALogP 1.19, HBA 5, HBD 7, PSA 156.93, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: UAFIZNWDSZTTHV-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 3852 nM (pChEMBL 5.409999847412109)
Descriptors: MW 488.59, ALogP 2.23, HBA 4, HBD 6, PSA 144.9, QED 0.2
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIKey: LNYVZJNHZCVPOB-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 488.59, ALogP 2.11, HBA 4, HBD 6, PSA 130.91, QED 0.14
Compound (SMILES): CC(C)C(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2
InChIKey: PXJSMPVUERYGLL-CKZVMRIZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 302.42, ALogP 3.35, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CCC1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1
InChIKey: WBLXSVRQLVGTTO-QXQDIAAESA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 260.34, ALogP 2.47, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CC(C)N(CCCO)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1
InChIKey: HMIIBNQIZSBHLN-ZJUUUORDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 273.33, ALogP -0.46, HBA 4, HBD 3, PSA 107.1, QED 0.63