lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: CCBBMWFRWVDOGI-WMWZOTROSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 531.4, ALogP 2.91, HBA 7, HBD 3, PSA 134.32, QED 0.35
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(F)cc1
InChIKey: ALUHXQXQTNRXQL-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 283.26, ALogP 3.03, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-OQLLNIDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)[O-])cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O.[Na+]
InChIKey: XFFQTURHMBFHKK-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 593.57, ALogP 4.94, HBA 11, HBD 2, PSA 155.37, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: HFQHGGZJZTXYKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): COc1ccccc1OCCNCCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: DPIGTZTZLGWBTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 525.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.45, ALogP 2.37, HBA 5, HBD 1, PSA 67.87, QED 0.57
Compound (SMILES): CN(CCOc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: TZYSFWCODVUWBW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 127.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.35, ALogP 4.01, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: YNIYVMWQXYYOIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2F)CC1
InChIKey: CYDFRMLIERPUGG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 62.62 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCCN(c2ccccc2Cl)CC1
InChIKey: YSSOQZSAWAKBHU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 403.95, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CN(CCCOc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: OKRVZIFVSGDYMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 451.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 427.37, ALogP 4.4, HBA 4, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): COc1ccccc1OCCN(C)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: VNNMLVMVVPXAQV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 8.21 nM (pChEMBL 8.09000015258789)
Descriptors: MW 374.48, ALogP 2.72, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LLYBVIZEUYPKKP-WMWZOTROSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 541.4, ALogP 2.37, HBA 7, HBD 3, PSA 134.32, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: BSFVNTMWZAAILN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP 4.54, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): NCCCNC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VGAJUPSWPIGTMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.41, ALogP 2.36, HBA 6, HBD 3, PSA 105.82, QED 0.57
Compound (SMILES): O=C(O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VXHBPYDHFUNZCG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 2.98, HBA 5, HBD 2, PSA 88, QED 0.77
Compound (SMILES): COC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VKYYLDREEKEXRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.33, ALogP 3.07, HBA 6, HBD 1, PSA 77, QED 0.75
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2O)CC1
InChIKey: XDLONFWTAWHJIX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 16.08 nM (pChEMBL 7.789999961853027)
Descriptors: MW 371.48, ALogP 2.22, HBA 5, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2F)CC1
InChIKey: NWSVOKGXCYCZTI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2c(Cl)cccc2Cl)CC1
InChIKey: LAONLJLGRHVSLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 234.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCNCCOc1cc(Cl)ccc1Cl
InChIKey: LCWFAMJVXXNZKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.32, ALogP 3.67, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): COc1cc(C2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC
InChIKey: YCCPYTPBHUIHGW-AAFJCEBUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.46, ALogP 4.33, HBA 7, HBD 0, PSA 64.61, QED 0.65
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCOP(=O)([O-])C(=O)[O-].[Na+].[Na+]
InChIKey: SZCSDOXTTVERAC-SEGROUDVSA-L
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against liver microsomal Squalene synthase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 344.39, ALogP 5.68, HBA 3, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2C2CC2)CC1
InChIKey: IXXRJDPEMQTXTR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 35.56 nM (pChEMBL 7.449999809265137)
Descriptors: MW 395.55, ALogP 3.4, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: KVZHZGYSXAXYRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 26.27 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.48, ALogP 3.54, HBA 4, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCNCCOc1ccccc1Cl
InChIKey: BADSRELYUVTCEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.87, ALogP 3.02, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CN(CCOc1ccccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: RQOKWILVQFVGSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 125.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 378.9, ALogP 3.36, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CN(C(=O)CNCCN1C(=O)CC2(CCCC2)CC1=O)c1cc(Cl)ccc1Cl
InChIKey: JQADWKQLVHNXRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.34, ALogP 3.26, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Cl)cc2)OCC1=O
InChIKey: KRJWNHKSBHBACC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 281.7, ALogP 2.13, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c1
InChIKey: HCZZACRTGWSLPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 402.35, ALogP 5.61, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccs1
InChIKey: MWZFSVMDXHMRHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.44, ALogP 4.6, HBA 6, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AXWMVVQSGDHICA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 19.82 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1CN2C
InChIKey: ODPKAIDRLKQEGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards D2 receptor in rat was evaluated
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CC(C)c1ccc(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)cc1
InChIKey: NNSHUVXTTHWUKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.56, ALogP 3.64, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc([N+](=O)[O-])ccc2F)CC1
InChIKey: XOWQUXFGRDTGSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.47, ALogP 2.57, HBA 6, HBD 0, PSA 87, QED 0.41
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: DNICHAOWVIITAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 12.08 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: LAZUXKZZDKCHKK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CN(CCN1C(=O)CC2(CCCC2)CC1=O)CC(=O)N(C)c1cc(Cl)ccc1Cl
InChIKey: LBZWBSVJICGQRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.37, ALogP 3.6, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CN(CCN1C(=O)CC2(CCCC2)CC1=O)CC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: CRMNYGHOWIXDED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.34, ALogP 3.57, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: IVMAVCHNIRPHMA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 452.43, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2Br)CC1
InChIKey: ZWLNTIYBKQAWAA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 122.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 434.38, ALogP 3.28, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CN(CCCN(C)c1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: ZKXYOSOZCXVQNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.42, ALogP 4.46, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CN(CCN1C(=O)CC2(CCCC2)CC1=O)CCN(C)c1cc(Cl)ccc1Cl
InChIKey: IOLUHLGDTSFFNV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 915.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.39, ALogP 4.07, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: RURCUXSXKOFVNM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.95, ALogP 3.48, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: XUSSJIRIJFBRBH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 812.58 nM (pChEMBL 6.090000152587891)
Descriptors: MW 434.92, ALogP 3.08, HBA 6, HBD 0, PSA 87, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)c(C(=O)O)c3)c(I)c2)cc1C(=O)O
InChIKey: VBKPAELBRQCOJD-PRKJJMSOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 556.35, ALogP 6.05, HBA 4, HBD 2, PSA 93.06, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccc(Br)cc4s3)cc2)CC1
InChIKey: CLTHVXHFUZWNAX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.33, ALogP 4.48, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(I)cc3s2)cc1
InChIKey: FGQRNGPGBIJMET-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.25, ALogP 4.63, HBA 3, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIKey: XTXFRDAVOASSRM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for aggregates of amyloid beta compared to [125I]IMSB
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 333.25, ALogP 4.79, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN(CCNc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: CAFBNEJZNQABOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 412.36, ALogP 4.05, HBA 4, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: SYPZJTHVWQUCJS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 13.61 nM (pChEMBL 7.869999885559082)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccn4)CC3)C2)C(=O)N1
InChIKey: FPRCXYVVQHMAFI-ISCCLHIJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 583.64, ALogP 4.01, HBA 7, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccc(I)cc4s3)cc2)CC1
InChIKey: LGPNBDUEKJEVNY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 435.33, ALogP 4.32, HBA 4, HBD 0, PSA 19.37, QED 0.56
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O
InChIKey: XFFSCOOTVXBLCK-QAVVBOBSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.45, ALogP 6.99, HBA 8, HBD 4, PSA 164.5, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIKey: FXEKRIDRIFBJOR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: DZCRLOVBBXWFEC-RIHNOLBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltrindole as radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.46, ALogP 3.58, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OVRRAJPGDYSIJW-DQNHKJGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.53, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Nc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GSRVQMUJFNWZGO-XFWGSAIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltrindole as radioligand
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.42, ALogP 1.4, HBA 5, HBD 2, PSA 75.79, QED 0.8
Compound (SMILES): COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC
InChIKey: JLJAVUZBHSLLJL-DQEHQXCCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.46, ALogP 4.81, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: LMADZBIAOYLZDD-GOTSBHOMSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 571.61, ALogP 2.76, HBA 6, HBD 5, PSA 182.57, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc(O)nc1
InChIKey: RROGIBUBPIHVIJ-KBPBESRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 388.45, ALogP 0.03, HBA 6, HBD 5, PSA 134.41, QED 0.41
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)CCc1ccccc1
InChIKey: SUNISUUNPMHWHY-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 399.52, ALogP 1.25, HBA 4, HBD 4, PSA 101.29, QED 0.45
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)COc1ccccc1
InChIKey: XMQKQZXFPKYGLL-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.49, ALogP 0.69, HBA 5, HBD 4, PSA 110.52, QED 0.44
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZBXHSBNGFNIURJ-VXKWHMMOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.56, ALogP 2.59, HBA 4, HBD 4, PSA 101.29, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
InChIKey: GSQOBTOAOGXIFL-LFIBNONCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.36, ALogP 2.75, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: NCDNCNXCDXHOMX-XGKFQTDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 720.96, ALogP 5.91, HBA 9, HBD 4, PSA 145.78, QED 0.11
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc2c(c1)OCO2
InChIKey: XRNOJVRNMAQMIM-GJZGRUSLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.47, ALogP 0.66, HBA 6, HBD 4, PSA 119.75, QED 0.47
Compound (SMILES): COCCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: QZGTXNUNYCKMJC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 304.35, ALogP 1.27, HBA 7, HBD 2, PSA 105.51, QED 0.74
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1O
InChIKey: RMLFIHMTVRNTMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 246.27, ALogP 0.95, HBA 6, HBD 3, PSA 107.28, QED 0.74
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3n2)cc1
InChIKey: SEKOFPJLRLFURL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)N1c2ccc(O)cc2CCC1c1ccc(O)cc1
InChIKey: KUBYSGIGKNDGJE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.59, ALogP 5.3, HBA 5, HBD 2, PSA 73.24, QED 0.51
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CCC(c4cc5c(F)cccc5s4)CC3)cccc2[nH]1
InChIKey: BQKJZLWSHJKTJH-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 34.17 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.57, ALogP 5.45, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): Cc1cc(C)c2cc(C3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)CC3)sc2c1
InChIKey: UPZUAHAQWUZFHX-NRFANRHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 52.13 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.63, ALogP 5.93, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CCC(c4cc5c(C)cccc5s4)CC3)cccc2[nH]1
InChIKey: DLNKVXSFIONPEX-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 17.35 nM (pChEMBL 7.760000228881836)
Descriptors: MW 434.61, ALogP 5.62, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIKey: HKHOVJYOELRGMV-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.28, ALogP 2.64, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): Cc1ccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc2c1
InChIKey: IKEGNVUTXPMWNG-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 50.49 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.58, ALogP 5.31, HBA 4, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc(-n2cccc2)nc1
InChIKey: RJZXHPMTMXLYGU-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.53, ALogP 1.11, HBA 6, HBD 4, PSA 119.11, QED 0.38
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)Nc1ccccc1
InChIKey: ALZQLPXUMAEFBO-HOTGVXAUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.48, ALogP 1.32, HBA 4, HBD 5, PSA 113.32, QED 0.44
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)C(F)(F)F
InChIKey: MAYCNKJOJLHPKK-QWRGUYRKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.37, ALogP 0.86, HBA 5, HBD 3, PSA 84.5, QED 0.49
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)N1c2ccc(O)cc2CCC1c1ccccc1
InChIKey: DMRMYRIKDDOVCY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.59, ALogP 5.59, HBA 4, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccccc1Cl
InChIKey: JVRJGQNWQLITMA-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 299.71, ALogP 3.54, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CC(CN1CCN(c2cc(Cl)ccc2Cl)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: RPADCEVSPXUEKK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 149.34 nM (pChEMBL 6.829999923706055)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CS)NC(=O)c1cn[nH]c1
InChIKey: LNAFKWVAFRZAIO-RYUDHWBXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 362.42, ALogP -0.95, HBA 6, HBD 5, PSA 142.86, QED 0.38
Compound (SMILES): NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CS)NC(=O)c1ccc2[nH]nnc2c1
InChIKey: LDNXMPSGDXDZPD-GJZGRUSLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 413.46, ALogP -0.41, HBA 7, HBD 5, PSA 155.75, QED 0.32
Compound (SMILES): Oc1ccc(C2CCc3cc(O)ccc3N2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DYVRNYHOABJFGS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.58, ALogP 5.79, HBA 5, HBD 2, PSA 56.17, QED 0.5
Compound (SMILES): Oc1ccc(C2CCc3cc(O)ccc3N2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: OWIQDPLCVNXIEI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.55, ALogP 5.4, HBA 5, HBD 2, PSA 56.17, QED 0.55
Compound (SMILES): Oc1ccc(C2CCc3cc(O)ccc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: GDUBWKFFFZPKRD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 444.58, ALogP 5.27, HBA 5, HBD 2, PSA 56.17, QED 0.52
Compound (SMILES): Cc1c(C2CCN(C[C@H](O)COc3cccc4[nH]ccc34)CC2)sc2ccccc12
InChIKey: PNPVRCVLTPANGP-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 24.05 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.58, ALogP 5.31, HBA 4, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): Cc1cc(C)c(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c(C)c1
InChIKey: CVJUVNFCJFFASS-OVCLIPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 307.35, ALogP 3.81, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1cccs1
InChIKey: CPXCUSISXFTYFB-UXBLZVDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 271.3, ALogP 2.95, HBA 5, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): COc1cc2c(cc1O)CCN(C)[C@H]1CCc3ccccc3[C@@H]21
InChIKey: PFFDGIPVWUVXJJ-PXNSSMCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NEHWBYHLYZGBNO-BVEPWEIPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 711.87, ALogP 0.88, HBA 8, HBD 8, PSA 240.21, QED 0.06
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]2c3ccccc3CC[C@H]21
InChIKey: DMJWENQHWZZWDF-MJGOQNOKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccccn1
InChIKey: CRZRMVSMWOPQQN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](CS)NC(=O)c1ccc2[nH]nnc2c1
InChIKey: LFUPNENXYUZZTP-KBPBESRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 418.5, ALogP 0.26, HBA 7, HBD 5, PSA 142.86, QED 0.33
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-WSZWBAFRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to m-AcChR subtype Muscarinic acetylcholine receptor M2 of rat heart
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): Oc1ccc(C2CCc3cc(O)ccc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: IQBSKHUUKFFBOG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 458.6, ALogP 5.66, HBA 5, HBD 2, PSA 56.17, QED 0.48
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: WOTQTCOGYGHNIU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 2.832 nM (pChEMBL 8.550000190734863)
Descriptors: MW 413.56, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: SXINCFMIBHSDBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 427.55, ALogP 2.69, HBA 6, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WSDDCSPJUMHQSE-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.27, ALogP 2.8, HBA 6, HBD 2, PSA 124.46, QED 0.22
Compound (SMILES): O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: YDDLGJKZEJWWDF-HSZRJFAPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.5, ALogP 4.16, HBA 4, HBD 2, PSA 99.7, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ncn(C)c3C[C@@H]2C(=O)O)cc1
InChIKey: FSKXYSMYBLXDDL-CQSZACIVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.38, ALogP 0.63, HBA 6, HBD 1, PSA 101.73, QED 0.87
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@H]21
InChIKey: DMJWENQHWZZWDF-IEBWSBKVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1N(C)C2
InChIKey: FHXPPFXANSSYNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat was evaluated
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): c1ccc(Nc2nccc(-c3cccnc3)n2)cc1
InChIKey: IJAJKPWVXDRQIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP 3.28, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: MUKRZDJVCRWCLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.73, ALogP 3.94, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): C[C@@H]1O[C@@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-KZYPOYLOSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against m-AcChR subtype Muscarinic acetylcholine receptor M2 of rat heart.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): C[C@H]1O[C@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-WLYNEOFISA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against m-AcChR subtype Muscarinic acetylcholine receptor M2 of rat heart.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CCC21
InChIKey: DMJWENQHWZZWDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki = 4115 nM (pChEMBL 5.389999866485596)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-HKUYNNGSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 473.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1c3ccccc3CC[C@@H]1N(C)CC2
InChIKey: JJXGGSUCGLJFTO-PXNSSMCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 autophosphorylation
Measurement: IC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)cc3)n2)c1
InChIKey: YWEZKJXXUFLVIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.76, ALogP 5.78, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1
InChIKey: XXBDUYQPZRPNMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using biotinylated-PTP1B (Tyr66) as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by ELISA
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.84, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.48
Compound (SMILES): N#Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: FIKCUNQQOIUGKX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 170.88 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.49, ALogP 2.39, HBA 5, HBD 0, PSA 67.65, QED 0.75
Compound (SMILES): O=C1CC2(CCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: VRQYVXIQZGEPQK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 79.62 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.35, ALogP 3.43, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CC1CN(c2ccccc2[N+](=O)[O-])CCN1CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: NBTWKPSAPGBCCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 86.25 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.51, ALogP 2.81, HBA 6, HBD 0, PSA 87, QED 0.42