lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(Nc2ccc(C)cc2Cl)C(=O)CCc2ccncc2)c1
InChIKey: IVJCOYYXBFBQGN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.9, ALogP 5.41, HBA 4, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): Cc1cccc(C(Nc2ccc(C)cc2Cl)C(=O)CCc2ccncc2)c1
InChIKey: UTYKARDQQULFPG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.9, ALogP 5.71, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(C(=O)C(Nc2ccc(Cl)cc2Cl)c2ccccc2Br)c1
InChIKey: YHUDUYJPGRCQQJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 492.2, ALogP 6.75, HBA 3, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): N=C(Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIKey: LRCORPJIFQHXPW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 369.06, ALogP 4.67, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: IELOKBJPULMYRW-NJQVLOCASA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of human GSTO1-1 by MMA (V) reductase assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 530.79, ALogP 8.9, HBA 4, HBD 1, PSA 72.83, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(O)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: NDPOIVUWKQUMRL-WTNAPCKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 455.56, ALogP 2.93, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)cc1[N+](=O)[O-]
InChIKey: YBMUSYVJMONKKJ-BJPJBYANSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 452.53, ALogP 3.5, HBA 6, HBD 2, PSA 135.84, QED 0.23
Compound (SMILES): CCC(=O)c1cnc([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)s1
InChIKey: NGMCNEDPAAWIHS-CUYJMHBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 508.68, ALogP 5.95, HBA 6, HBD 2, PSA 88.52, QED 0.31
Compound (SMILES): Nc1nc2c(Cc3cccc(Cl)c3)c[nH]c2c(=O)[nH]1
InChIKey: CULKYGOMWFATON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 274.71, ALogP 2.08, HBA 3, HBD 3, PSA 87.56, QED 0.67
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccccc3Cl)c2n1
InChIKey: UJAUASVSBLUQKK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 274.71, ALogP 2.49, HBA 4, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): COc1ccc(OC)c(C(Nc2ccc(C)cc2Cl)C(=O)CCc2ccncc2)c1
InChIKey: PISOWPUVURXJEA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.93, ALogP 5.42, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccc(Cl)cc2)c(Cl)c1
InChIKey: CGYIJIPCSXJGJX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.32, ALogP 6.05, HBA 3, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): O=C1NC(=O)C2(CCOc3c2cc(Cl)c2ccccc32)N1
InChIKey: GJGLCJLRKAQION-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 302.72, ALogP 2.31, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): COC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1
InChIKey: CRFQJHNXTNBRQR-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.42, ALogP -1.61, HBA 7, HBD 4, PSA 183.19, QED 0.21
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1
InChIKey: PAUIGLFJCJDVFW-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1F
InChIKey: ULFZFOCFNUNNOQ-ZODMCCGTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(O)cc1
InChIKey: GEEIYAPDFSGWDJ-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): COc1ccccc1CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: OGYHNTDCEFBNGN-COPCDDAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.58, ALogP 3.23, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): COc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1OC
InChIKey: RRMMAIAIQQHWEX-COPCDDAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.61, ALogP 3.24, HBA 6, HBD 4, PSA 125.99, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)([O-])[O-])P(=O)([O-])[O-].[K+].[K+].[K+].[K+]
InChIKey: LRCYLQKBMJIBJJ-OBMCCXAOSA-J
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Squalene Synthase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(P(=O)([O-])[O-])P(=O)([O-])CP(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+]
InChIKey: PJSSXVSDRZCRDR-DMFIWBAVSA-I
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Squalene Synthase
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 662.72, ALogP 9.88, HBA 3, HBD 5, PSA 152.36, QED 0.06
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(Cc2ccccc2)CCC314
InChIKey: DAPVKCQHHYNRTJ-DDFVDHOESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]DAMGO in C6 glioma cells expressing the cloned Opioid receptor mu 1
Measurement: Ki = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 450.54, ALogP 4.36, HBA 4, HBD 3, PSA 68.72, QED 0.42
Compound (SMILES): CC(=O)NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: UKUYENQXMPMPMC-LUKFIAJXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 720.91, ALogP 7.53, HBA 7, HBD 2, PSA 100.27, QED 0.08
Compound (SMILES): CS(=O)(=O)NC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: ZFDIOBJRTPBBNP-RCCMZIRISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 544.7, ALogP 4.47, HBA 6, HBD 2, PSA 122.55, QED 0.29
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: UHLFFBILDUMNAT-GFWUTJIGSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.6, ALogP 5.7, HBA 4, HBD 2, PSA 96.61, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCC3=O)co2)CC1
InChIKey: OMSACAZYELQJHO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.51, ALogP 2.91, HBA 6, HBD 0, PSA 62.05, QED 0.71
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)([O-])[O-])P(=O)([O-])CP(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+]
InChIKey: ONVKAXVIWSCPGQ-HJQGUBFLSA-I
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Squalene Synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.37, ALogP 4.71, HBA 3, HBD 5, PSA 152.36, QED 0.21
Compound (SMILES): CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIKey: QNGCLIBDFQODIR-RNAHPLFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.66, ALogP 3.35, HBA 5, HBD 3, PSA 117.52, QED 0.38
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CCCCC2)CCC314
InChIKey: BUCQPZTYYWJXTA-DDFVDHOESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]DAMGO in C6 glioma cells expressing the cloned Opioid receptor mu 1
Measurement: Ki = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.59, ALogP 4.74, HBA 4, HBD 3, PSA 68.72, QED 0.52
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc(/N=N/c2ccccc2)cc1
InChIKey: SVGMDFMENGZGOK-XJPNONJMSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition constant for inhibition of alpha-chymotrypsin by the UV light
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 445.48, ALogP 4.68, HBA 7, HBD 1, PSA 106.42, QED 0.29
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2c(c1)oc1ccccc12
InChIKey: BJDBOPKNOBHZEB-DUMHOLGYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.59, ALogP 5.48, HBA 4, HBD 2, PSA 96.61, QED 0.32
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1CC(=O)CCCCC(=O)O)oc1ccccc12
InChIKey: AGEJSDATIXGYNN-VTKXYJJGSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 513.61, ALogP 4.89, HBA 6, HBD 2, PSA 122.91, QED 0.35
Compound (SMILES): c1cc(Cc2nnn[nH]2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: PQCFEOVZOWBTSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 317.35, ALogP 2.92, HBA 5, HBD 1, PSA 76.58, QED 0.61
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)no2)CC1
InChIKey: HUIUQPNWNWZOTQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.51, ALogP 2.91, HBA 6, HBD 0, PSA 62.05, QED 0.71
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2cc(-c3ccccc3)[nH]c2c1
InChIKey: ZXYKMMPSNMXKBO-WPKXVAIUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 492.64, ALogP 5.73, HBA 3, HBD 3, PSA 99.26, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)cc1
InChIKey: IDZYUZFABNTGOM-LLLFEMLOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 399.53, ALogP 4.68, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCC3=O)cs2)CC1
InChIKey: XERNBNISTSVJGK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 414.58, ALogP 3.37, HBA 6, HBD 0, PSA 48.91, QED 0.7
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Nc4cc(F)c(C(=O)O)c(F)c4)cc32)cc1
InChIKey: MCFSZZMHXZSCHD-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.48, ALogP 6.34, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: OLIBKVWDYLQJGN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 305.42, ALogP 2.37, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1ccc2oc3ccc(S(=O)(=O)N[C@@H]4[C@@H]5CC[C@@H](C5)[C@H]4C/C=C\CCCC(=O)O)cc3c2c1
InChIKey: XKLYJZOEPVSDDA-VYJGWKFRSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 497.61, ALogP 5.49, HBA 5, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): O=C(CCc1ccc(NC(=O)c2ccccc2O)cc1)Nc1ccc(O)c(O)c1
InChIKey: YDYJIUIHIOKULF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.41, ALogP 3.63, HBA 5, HBD 5, PSA 118.89, QED 0.32
Compound (SMILES): O=C1CCCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: YEVKDYPUKCQOFQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.55, ALogP 4.3, HBA 6, HBD 0, PSA 62.05, QED 0.54
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: WSQCBOJFDSJLNS-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at recombinant human RAR-beta expressed in mammalian cells by luciferase reporter gene based transactivation assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 411.5, ALogP 6.06, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2[nH]c3ccccc3c2c1
InChIKey: XVEBKQZKIBCUGI-DUMHOLGYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.6, ALogP 5.22, HBA 3, HBD 3, PSA 99.26, QED 0.3
Compound (SMILES): CC(C)CCN(c1ccc(NCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: SJNKYSKKDFWLPR-UMSFTDKQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 589.87, ALogP 7.14, HBA 4, HBD 2, PSA 67.92, QED 0.28
Compound (SMILES): CC(C)CCN(c1ccc(NCc2ccc(O)cc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: LAIFAPPRGCLVRM-UMSFTDKQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 605.87, ALogP 6.85, HBA 5, HBD 3, PSA 88.15, QED 0.25
Compound (SMILES): CC(C)=CCN(c1ccc(CCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: ICLOSEHCAOSPHD-DHUJRADRSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 586.87, ALogP 7.24, HBA 3, HBD 1, PSA 55.89, QED 0.28
Compound (SMILES): CC(C)CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: ITZRDZMORJKADG-UMSFTDKQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 590.85, ALogP 7.11, HBA 4, HBD 1, PSA 65.12, QED 0.29
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]1C2
InChIKey: VCQQGSGCITTYRX-ZBHWKDLPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.53, ALogP 4.6, HBA 2, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GUZXRROFPXJDPK-JCCPNRRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1467.79
Compound (SMILES): CC(C)(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1
InChIKey: GHZGEEOGCPBASL-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cell
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 450.67, ALogP 6.18, HBA 4, HBD 2, PSA 46.94, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1Cl
InChIKey: OUVJTARGMQBOKG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.94, ALogP 6.05, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): Cc1c(F)cccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: YNHNTIWPKSQSOZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 473.94, ALogP 6.05, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCCC(=O)O)oc1ccccc12
InChIKey: OUEAEINSYRDRPI-XCXJXHAISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 497.61, ALogP 5.49, HBA 5, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)c2ccccc2O)cc1)Nc1ccc(O)c(O)c1
InChIKey: MDIWOVMQPXNFHM-KPKJPENVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 390.39, ALogP 3.71, HBA 5, HBD 5, PSA 118.89, QED 0.26
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCCC3=O)co2)CC1
InChIKey: LNUAEDPBKADXTB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 3466 nM (pChEMBL 5.460000038146973)
Descriptors: MW 426.56, ALogP 3.69, HBA 6, HBD 0, PSA 62.05, QED 0.67
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2sc3ccccc3c2c1
InChIKey: HPHBQFPCCPSDQK-DUMHOLGYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 483.66, ALogP 5.95, HBA 4, HBD 2, PSA 83.47, QED 0.29
Compound (SMILES): O=C([C@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: PMPWIEOOBVPIPM-GOSISDBHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.53, ALogP 3.71, HBA 6, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UIBHSAZABGYEBL-MPQWVWBXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant for XIAP BIR3 protein
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1070.26
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CGCXTKPVWBLRRX-AGFHODQESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant for XIAP BIR3 protein in FP-based binding assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 816.96, ALogP -3.46, HBA 11, HBD 11, PSA 362.64, QED 0.03
Compound (SMILES): COc1ccccc1C(=O)N[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: IUJVBSLMNZYNKZ-HXIIFTHKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 399.53, ALogP 4.68, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccccc1
InChIKey: SRRJVOMFCQWCTJ-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 402.51, ALogP 5.36, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): C=CC[C@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HQIVDWCSVLHHIC-IGQOVBAYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 296.37, ALogP 0.97, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc2ccn(CCN3CCCN4CCCCC4C3)c2c1
InChIKey: NQTQBHKGMLJHTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.44, ALogP 4.22, HBA 3, HBD 0, PSA 11.41, QED 0.81
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(C)c1
InChIKey: RNCLWAMXMSBWEJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.52, ALogP 5.71, HBA 3, HBD 1, PSA 54.34, QED 0.43
Compound (SMILES): CCOc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCCC(=O)O)oc1ccccc12
InChIKey: PJRYFEMRTWPQLO-SPEFQPKESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 511.64, ALogP 5.88, HBA 5, HBD 2, PSA 105.84, QED 0.25
Compound (SMILES): COc1ccc(N/C(S)=N/CCCOc2cccc(CN3CCCCC3)c2)cc1
InChIKey: HRXQQFYGGWBPRN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 413.59, ALogP 4.85, HBA 4, HBD 2, PSA 46.09, QED 0.27
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2ncccn2)(C2CC2)N1
InChIKey: QRWQZWCAXMZOPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.77, ALogP 2.92, HBA 3, HBD 2, PSA 66.91, QED 0.79
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccc(O)cc3c2c1
InChIKey: DOHJAMBTIKZWNQ-ODJFZNCDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.59, ALogP 5.19, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(C)cc2-3)CC1
InChIKey: UVXOLBUKJIRFIB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.59, ALogP 4.89, HBA 5, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: KOGZUICFSKKHFC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.55, ALogP 4.72, HBA 5, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)ON2C(=O)CCC2=O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)O
InChIKey: UIHIJARXXMWKOD-UVBGQCGDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Compound was tested for inhibitory activity towards XIAP BIR3 protein
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1525.64
Compound (SMILES): Brc1ccc2ccn(CCN3CCCN4CCCCC4C3)c2c1
InChIKey: QGGWYWMTWPTIQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.34, ALogP 3.96, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCCN(CCn2ccc3ccc(Br)cc32)CC1
InChIKey: NAKAXDBDUSCXMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 336.28, ALogP 3.04, HBA 3, HBD 0, PSA 11.41, QED 0.85
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CCC1CC1
InChIKey: DRQINICDMNYWNJ-NHTMILBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.51, ALogP 5.31, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)[C@H]4CCCO4)CC3)sc1CCO2
InChIKey: PQAHPKKBCMEGKW-LJQANCHMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.57, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)[C@@H]4CCCO4)CC3)sc1CCO2
InChIKey: PQAHPKKBCMEGKW-IBGZPJMESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.57, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)([O-])CP(=O)([O-])OP1(=O)[O-].[K+].[K+].[K+]
InChIKey: YCJKCCYJCBPTLS-SAGCBUIKSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Squalene Synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 644.71, ALogP 10.93, HBA 4, HBD 3, PSA 121.13, QED 0.11
Compound (SMILES): O=C1CCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: DWRUGEVTFWEDAY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.52, ALogP 3.91, HBA 6, HBD 0, PSA 62.05, QED 0.56
Compound (SMILES): CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SVCQBXMFONNZHX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 319.45, ALogP 2.76, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2O)cc1)Nc1ccc(O)c(O)c1
InChIKey: MPMYPDXRHZUVHA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.37, ALogP 3.7, HBA 5, HBD 6, PSA 130.92, QED 0.3
Compound (SMILES): CC(C)=CCN1Cc2cccc3nc(S)n(c23)C[C@H]1C
InChIKey: WTTIBCHOELPGFK-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 287.43, ALogP 3.5, HBA 4, HBD 1, PSA 21.06, QED 0.67
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ccccn2)(C2CC2)N1
InChIKey: VQWNFBGVGJSEIS-SFHVURJKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 323.78, ALogP 3.53, HBA 2, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): O=C(CCc1cccc(NC(=O)c2ccccc2O)c1)Nc1ccc(O)c(O)c1
InChIKey: CSCXAVUOGXHLMT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 392.41, ALogP 3.63, HBA 5, HBD 5, PSA 118.89, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc[nH]n1
InChIKey: XHMJMUASXPJSAD-FSSWDIPSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 436.56, ALogP 4.02, HBA 5, HBD 3, PSA 100.13, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c1
InChIKey: GZJDRJSWKKELOI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.52, ALogP 4.27, HBA 4, HBD 2, PSA 62.83, QED 0.62
Compound (SMILES): O=C(O)CCCCC(=O)C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: AVJGDLRNDRGUDR-APTCDMJNSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 483.59, ALogP 4.88, HBA 5, HBD 2, PSA 113.68, QED 0.4
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)CC1
InChIKey: GTVCIMQDPDVJKE-VGAJERRHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 465.64, ALogP 2.15, HBA 5, HBD 4, PSA 131.98, QED 0.29
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(F)cc1
InChIKey: SJFOBBRNTWNCES-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 420.5, ALogP 5.5, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): C=CC[C@@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HQIVDWCSVLHHIC-XJFOESAGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 296.37, ALogP 0.97, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CC(C)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC=O)C(C)C)n1
InChIKey: PVKWUUQJFDBKJZ-KNZVSNRJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 504.68, ALogP 4.11, HBA 4, HBD 4, PSA 107.11, QED 0.25
Compound (SMILES): CCC(=O)N(C1CCCCCCC1)C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: LQAZWKSHGLDNPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for its inverse agonist activity against 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 418.6, ALogP 5.41, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)cc1
InChIKey: VGMNPCYWENQXQM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.55, ALogP 4.66, HBA 4, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc(C(F)(F)F)cc1
InChIKey: VAHSNCINYMWAGT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 435.49, ALogP 5.28, HBA 3, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccc(F)cc1Cl
InChIKey: MGZAEJXRAJXGQL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 494.35, ALogP 6.4, HBA 3, HBD 1, PSA 54.34, QED 0.36
Compound (SMILES): CCCN1CCC(c2cccc(C(F)(F)F)c2)C1
InChIKey: YATKXAPVZGTXAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 257.3, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)c1C
InChIKey: DRCJSVOKCHFWFD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.97, ALogP 6.22, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): O=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: URDJGFUQDHFRGF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 458.6, ALogP 4.02, HBA 6, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: WRNXUQJJCIZICJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Concentration which inhibit [3H]AVP binding to human Vasopressin V2 receptor coded HeLa cells by 50%
Measurement: Ki = 9.42 nM (pChEMBL 8.029999732971191)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): CC(C)OC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc(C(C)C)c[nH]1)C(C)C
InChIKey: CHIPAHFFXADKDX-QMGVEFKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.76, ALogP 5.5, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): CCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc(C(C)C)c[nH]1)C(C)C
InChIKey: QGRGDPUQQAHWKX-JMZGFNRRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 548.73, ALogP 5.11, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): CCCC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: IHADAHMXUIVHEE-QKDODKLFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 585.79, ALogP 5.05, HBA 6, HBD 3, PSA 130.67, QED 0.25
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
InChIKey: FJUKDAZEABGEIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for its inverse agonist activity against 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 383.47, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CN1C(=O)Nc2ccc(Cl)cc2C1(C#Cc1ccccn1)C1CC1
InChIKey: HIDJVTANKWMNAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 337.81, ALogP 3.87, HBA 2, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(CN4CCCCC4)c3)nc12
InChIKey: VDEKDAAHTBTVDG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 334.42, ALogP 3.31, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c(OC)c1
InChIKey: URRSRVUDGCPBSR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 427.55, ALogP 4.28, HBA 5, HBD 2, PSA 72.06, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3C(=O)c4ccccc4C3=O)co2)CC1
InChIKey: QUFMDMYSYWGKMF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.53, ALogP 3.58, HBA 7, HBD 0, PSA 79.12, QED 0.5
Compound (SMILES): Oc1c(F)c(F)c(F)c(F)c1/N=N/c1c(F)c(F)c(F)c(F)c1F
InChIKey: VNLIKHWBADHUKM-GHVJWSGMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase/17,20 lyase from rat testes microsomal preparation
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.13, ALogP 5.06, HBA 3, HBD 1, PSA 44.95, QED 0.35
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2nccs2)(C2CC2)N1
InChIKey: QKUFWMIANNNGBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.81, ALogP 3.59, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc(C(C)C)c[nH]1)C(C)C
InChIKey: XFGUWVSATQAHPT-KNZVSNRJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 534.7, ALogP 4.72, HBA 5, HBD 4, PSA 116.34, QED 0.25
Compound (SMILES): CC(CCCNC(=O)c1c(C(=O)ON2C(=O)CCC2=O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)O
InChIKey: PCMHILZLYCFWKH-LDZDWOFMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant towards X-linked inhibitor of apoptosis (XIAP) BIR3 protein was determined
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1286.37
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1cccc(C(F)(F)F)c1F
InChIKey: BSSDOMCYBIQOPS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 527.91, ALogP 6.76, HBA 3, HBD 1, PSA 54.34, QED 0.3
Compound (SMILES): O=C(O)CNC(=O)C(CS)(Cc1ccccc1)Cc1ccccc1
InChIKey: UTBNVDPRAQLZDU-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Compound was evaluated for inhibition of recombinant human neprilysin(NEP).
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 343.45, ALogP 2.59, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)cc1
InChIKey: BXWKTNRURSAYJZ-CIYNECQDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.61, ALogP 4.88, HBA 3, HBD 2, PSA 83.47, QED 0.43