lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: XLCDJKIIBWOGQT-UFYCRDLUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.53, ALogP 1.48, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PFMDDCHUGSRIJN-FKBYEOEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.6, ALogP 1.54, HBA 7, HBD 2, PSA 105.66, QED 0.49
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: MIUJFEWUCGLALV-VABKMULXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 501.63, ALogP 1.93, HBA 7, HBD 2, PSA 105.66, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YLTJCMLZAIRVFF-FHWLQOOXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.52, ALogP 0.42, HBA 7, HBD 3, PSA 114.45, QED 0.45
Compound (SMILES): NC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: XCYAUDKMHBMJSP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 384.38, ALogP 2.22, HBA 5, HBD 1, PSA 79.53, QED 0.88
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: JRJYBZYDJRBFTK-FHWLQOOXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 1, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)nc1
InChIKey: ONUBXRCAOBQBRS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa-type opioid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.48, ALogP 3.7, HBA 5, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1
InChIKey: QHTFXHUNNOAYME-BSOSBYQFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.45, ALogP 0.61, HBA 6, HBD 3, PSA 111.21, QED 0.5
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YYMXPNNILUETLE-UFYCRDLUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 0.76, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): COC(=O)N1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KMMXFFDNBCQBEI-UFYCRDLUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 503.56, ALogP 0.9, HBA 8, HBD 2, PSA 131.96, QED 0.46
Compound (SMILES): CN(C)C(=O)O[C@H]1C[C@H](C(=O)NO)[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)C1
InChIKey: VPNMZNYQFRFELQ-BZSNNMDCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.51, ALogP 0.23, HBA 7, HBD 2, PSA 105.66, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC1=CN=CC1)NC(=O)CCCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JYATZOPCEQVXLS-TWHRXLCVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 788.95, ALogP 2.41, HBA 7, HBD 9, PSA 249.54, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O
InChIKey: PZZOHVGUHARWRP-CYXNTTPDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 603.73, ALogP 0.42, HBA 6, HBD 8, PSA 220.97, QED 0.06
Compound (SMILES): N#[11C]c1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: ZULQKQGLUORZDC-HSGWXFLFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.58, QED 0.82
Compound (SMILES): C#Cc1cccc(-c2ccc(CN3CCN(C)CC3)o2)c1Cc1ccc2c(c1C)C=CC2
InChIKey: OLTHFAIHFDAJGG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta by IMAP kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.57, ALogP 5.14, HBA 3, HBD 0, PSA 19.62, QED 0.53
Compound (SMILES): CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1
InChIKey: FPPIDMVDDSIXTQ-ZXPTYKNPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1R receptor expressed in CHO cells assessed as inhibition of MCH-induced calcium mobilization by FLIPR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.54, ALogP 3.87, HBA 7, HBD 0, PSA 68.95, QED 0.38
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: SFQQUBOFNDDLMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 370.84, ALogP 3.74, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21
InChIKey: VARGWBUXBMFVJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 370.84, ALogP 3.44, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1
InChIKey: WYJCYXOCHXWTHG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3sc(C)c(C)c23)o1
InChIKey: JYASBMHTSQDQDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.42, ALogP 3.98, HBA 7, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIKey: DPSHYRRSRHVRRE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.4, ALogP 3.63, HBA 8, HBD 1, PSA 90.12, QED 0.47
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIKey: GTZBFNQZVAGCGW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated human c-Met autophosphorylation expressed in human PC3 cells after 1 hr by electrochemiluminescent immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.39, ALogP 3.77, HBA 8, HBD 1, PSA 90.12, QED 0.42
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1
InChIKey: QMWKLCXWSJTEFT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated human c-Met autophosphorylation expressed in human PC3 cells after 1 hr by electrochemiluminescent immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.46, ALogP 3.12, HBA 10, HBD 1, PSA 103.01, QED 0.48
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: QWJLSBVZIPARSG-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human SFRP1 transfected in human U20S cells by TCF-luciferase reporter gene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 341.41, ALogP 1.65, HBA 7, HBD 3, PSA 108.35, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCCC2
InChIKey: LIWVOYWWTWAULV-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.48, ALogP 2.3, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CN(C)CCOc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc2c1
InChIKey: CVCIQKJLZNEUAZ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by SPA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 425.49, ALogP 3.83, HBA 4, HBD 2, PSA 74.43, QED 0.46
Compound (SMILES): CC(C)(C)c1noc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)n1
InChIKey: CRRAGSMZDXBBKM-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.44, ALogP 3.41, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(F)c(F)c1
InChIKey: JRPWUGPYWRJACU-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MXUDEADPGZWZCH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1CCN(c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: QMYFYCSCELQGHP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by SPA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.46, ALogP 2.49, HBA 4, HBD 2, PSA 68.44, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(CC2CC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: LCIPSMFLXUMDMO-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.42, ALogP 3.06, HBA 5, HBD 1, PSA 85.25, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl
InChIKey: ABPSWEJOHYDZDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.77, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIKey: PFEJBPNFLAFPKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 298.22, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: VBQDZZHUUPHQGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 302.24, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CN1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3c2)CC1
InChIKey: IDSZLHFEKAUIOL-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by SPA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.52, ALogP 3.64, HBA 4, HBD 2, PSA 68.44, QED 0.48
Compound (SMILES): CN(C)C(=S)[S-].[Na+]
InChIKey: VMSRVIHUFHQIAL-UHFFFAOYSA-M
Target: Carbonic anhydrase 2, isoform A (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VTU8
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 121.23, ALogP 0.76, HBA 1, HBD 1, PSA 3.24, QED 0.37
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncccn2)no1)Cc1cc(F)c(F)cc1F
InChIKey: GICQAJPKFGUIDE-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.41, ALogP 2.57, HBA 7, HBD 1, PSA 111.03, QED 0.6
Compound (SMILES): CC(C)(F)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1
InChIKey: RHMVNRUGRITMJY-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.4, ALogP 3.32, HBA 5, HBD 1, PSA 85.25, QED 0.58
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZKFFJBXJJFDBJM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PGTPXIBBHIHMQS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 3195 nM (pChEMBL 5.5)
Descriptors: MW 253.77, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full length human PKCtheta using 5-FAM-RFARKGSLRQKNV-OH peptide substrate incubated for 30 mins by IMAP kinase assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2(C(F)(F)F)CC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: ZZLPVDNDSHNNIW-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.39, ALogP 3.7, HBA 5, HBD 1, PSA 85.25, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(N2CCOCC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: BMEZKLJURVSDDT-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.44, ALogP 1.95, HBA 7, HBD 1, PSA 97.72, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(N2CCCC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: BPSHDIZUKOWGSF-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.44, ALogP 2.71, HBA 6, HBD 1, PSA 88.49, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F
InChIKey: ZANLSOZQTSYTOA-PXAZEXFGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.4, ALogP 3.45, HBA 6, HBD 1, PSA 98.14, QED 0.44
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C(C)(C)C
InChIKey: BJLKZFUZNNATGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 253.77, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C
InChIKey: UYZAXUWVJGHEFL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: WSLDIWPVDFGUNH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 281.83, ALogP 4.47, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: OROOSQVGDDDAFY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 295.85, ALogP 4.86, HBA 2, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: HHZNTCLXZVSLGW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 309.88, ALogP 5.25, HBA 2, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): CC(C)CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: WEKVVEUCXILQOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.83, ALogP 4.33, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: OCPILGAGUGFNJE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by SPA
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 423.52, ALogP 4.31, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCOCC2)nc2ccccc12
InChIKey: GPDVHOTUPZYYBA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by SPA
Measurement: IC50 = 1825 nM (pChEMBL 5.739999771118164)
Descriptors: MW 425.45, ALogP 2.51, HBA 6, HBD 2, PSA 100.21, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: LNCLRHFSVFDSNS-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.4, ALogP 2.99, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CCN(CC)C(C)C(=O)c1cccc(Cl)c1
InChIKey: TZRAZPTWNAPWGU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 4476 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.75, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N1CCCCC1
InChIKey: LOWDJVQAZMFOLZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 251.76, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccs1
InChIKey: JBABGZDZOMSKLX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3n[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XIYBTJNOANAUDQ-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by SPA
Measurement: IC50 > 315 nM (pChEMBL 6.501999855041504)
Descriptors: MW 413.48, ALogP 3.04, HBA 5, HBD 2, PSA 83.02, QED 0.48
Compound (SMILES): CC1(c2nc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)no2)COC1
InChIKey: HNAHCIZSOVEPDF-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.42, ALogP 2.4, HBA 6, HBD 1, PSA 94.48, QED 0.72
Compound (SMILES): CC(C)(C)NC(CCC1CCCCC1)C(=O)c1cccc(Cl)c1
InChIKey: VEOJUGKGLUEXTM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 335.92, ALogP 5.64, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CCCNC(C)C(=O)c1cccc(Cl)c1
InChIKey: PJSOCXYIJJIWHO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 225.72, ALogP 2.91, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(CNC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SYMAJWVHHBJSJV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 253.77, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XRZURBBBXNHUNO-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by SPA
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 429.55, ALogP 4.37, HBA 5, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1
InChIKey: PVNYXURJZQIDKR-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.5, ALogP 1.47, HBA 7, HBD 1, PSA 122.63, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(C(F)(F)F)CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: UYZZZJUQEBZGOB-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.39, ALogP 3.7, HBA 5, HBD 1, PSA 85.25, QED 0.52
Compound (SMILES): CC(C)(C)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1
InChIKey: CTGVIKGUYZKZSY-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.44, ALogP 3.41, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccccc1
InChIKey: JQNSRSIGKZYQAA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 205.3, ALogP 2.65, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CN(C)CCOc1cccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: QEPARSUKSLKMMO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by SPA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 375.43, ALogP 2.68, HBA 4, HBD 2, PSA 74.43, QED 0.65
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(O)CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: UFOUOZLCONEXPR-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.4, ALogP 2.09, HBA 6, HBD 2, PSA 105.48, QED 0.71
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(F)c1
InChIKey: CCGVLNAUEKVICK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 223.29, ALogP 2.79, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Br)c1
InChIKey: GIDJZDYNVHMFAH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2CC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: JOSJTWXTBHJAHS-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.4, ALogP 2.99, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CC(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1
InChIKey: KNOTZXIQSRQETG-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.45, ALogP 2.06, HBA 6, HBD 1, PSA 105.56, QED 0.67
Compound (SMILES): CC(NC1CC1)C(=O)c1cccc(Cl)c1
InChIKey: YKOZIWZLLJVPPD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC1CCC1)C(=O)c1cccc(Cl)c1
InChIKey: HKOVZQZDXNHYOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 237.73, ALogP 3.05, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: YDGOUEKZXBLUDG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
InChIKey: RPHSTODYKZLNFU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 251.76, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(F)CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: IBCCTHCYTJUQQX-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.39, ALogP 3.07, HBA 5, HBD 1, PSA 85.25, QED 0.58
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: IELBAACIVCODPI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIKey: QYLKSFXBRALDIS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1
InChIKey: BMWDQBTXNBGORC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JYBXLCIZWPNCMU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 288.22, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ccccn2)no1)Cc1cc(F)c(F)cc1F
InChIKey: AQFAIYNCQTYWSQ-ACJLOTCBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.42, ALogP 3.17, HBA 6, HBD 1, PSA 98.14, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2cnccn2)no1)Cc1cc(F)c(F)cc1F
InChIKey: DRUXRRHZZFHBIA-PXAZEXFGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.41, ALogP 2.57, HBA 7, HBD 1, PSA 111.03, QED 0.6
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCN)cc3)nc21
InChIKey: BYRBUVTUGSOTSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 483.36, ALogP 4.33, HBA 7, HBD 3, PSA 114.93, QED 0.38
Compound (SMILES): CCCc1ccccc1C(C)OC1=NCCN1
InChIKey: CKZOGIXOGHVXNW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 232.33, ALogP 2.68, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): CC(OC1=NCCN1)c1ccccc1C1CC1
InChIKey: BGPHEWUAKSHOBD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 230.31, ALogP 2.6, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): Cc1ccccc1COC1=NCCN1
InChIKey: LGTDYALRCIBCMI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 190.25, ALogP 1.47, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NCC(O)CO)cc3)nc21
InChIKey: XCYATSRJUCZIJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 486.36, ALogP 3.81, HBA 8, HBD 4, PSA 112.3, QED 0.31
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3)nc21
InChIKey: APGJWCRRERWKDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 583.48, ALogP 5.9, HBA 8, HBD 3, PSA 127.24, QED 0.25
Compound (SMILES): CCCc1ccccc1COC1=NCCN1
InChIKey: XBWFPEVESQMIBM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 218.3, ALogP 2.11, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: CULPOYNTOOOYIX-QJOMJCCJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 618.78, ALogP 3.8, HBA 9, HBD 1, PSA 129.88, QED 0.23
Compound (SMILES): CCc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: SQXJLEVGNHLDCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.32, ALogP 5.61, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(COCC(O)CO)c3)nc21
InChIKey: XWTBASUJPOEBBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 501.37, ALogP 3.92, HBA 8, HBD 3, PSA 109.5, QED 0.34
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(N)c3)nc21
InChIKey: LPJDSINAEJVSNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: UEMVHDDFBLKUGI-XYGWBWBKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 612.15, ALogP 5.86, HBA 8, HBD 1, PSA 101.73, QED 0.14
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: XCIWPOBMQAYXJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCO)cc3)nc21
InChIKey: HTZNZEKPDCTESZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 441.32, ALogP 4.58, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N)cc3)nc21
InChIKey: SATMQUWVFQUXMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: TUXQTYDDHNAJKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: WILPFKVTYXJQQV-XYGWBWBKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 612.15, ALogP 5.86, HBA 8, HBD 1, PSA 101.73, QED 0.14
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: BKKZXYQHBNATKO-UQQQWYQISA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of recombinant MKP1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 577.71, ALogP 5.21, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)nc21
InChIKey: APPAUNZXIPSWAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 575.41, ALogP 2.22, HBA 11, HBD 5, PSA 159.19, QED 0.23
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: KNXQEJUJQOZAKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 523.42, ALogP 4.43, HBA 7, HBD 1, PSA 83.36, QED 0.43
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(I)cc3)nc21
InChIKey: OKPRPWYLQUKXFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.16, ALogP 5.65, HBA 5, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCl)cc3)nc21
InChIKey: XOVYHZSDUHWRJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 488.76, ALogP 5.22, HBA 6, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O
InChIKey: HWHFKYJAAJPFQF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.27, ALogP 2.48, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: YSZRDGCESQUOBE-XYGWBWBKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 595.7, ALogP 5.35, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)N(C)C)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: YLSKCQOVDOZHTQ-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 587.68, ALogP 3.04, HBA 6, HBD 2, PSA 140.45, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIKey: IZEKUGZAKDZVTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 621.67, ALogP 4.82, HBA 9, HBD 2, PSA 103.68, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cccs1
InChIKey: UQEWWXSQAINMCT-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 60 mins repeated washing by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.42, ALogP 5.58, HBA 5, HBD 1, PSA 68.17, QED 0.36
Compound (SMILES): O=C(COc1cccc2ncn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: GQXGWLGUUVXOJO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 7959 nM (pChEMBL 5.099999904632568)
Descriptors: MW 565.29, ALogP 5.64, HBA 7, HBD 1, PSA 90.29, QED 0.31
Compound (SMILES): O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PVCTYSQBVIGZRU-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 4 hrs followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 389.88, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 15320 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-CPGUEHHYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: BFBTVZNKWXWKNZ-HWKANZROSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 592.33, ALogP 7.33, HBA 5, HBD 1, PSA 68.17, QED 0.24
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIKey: HZIOSWLCMNAEBB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by FRET based peptide cleavage assay
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: HIZNWXUSWJBZEM-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 573.5, ALogP 7.18, HBA 5, HBD 1, PSA 68.17, QED 0.22
Compound (SMILES): COc1ccc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65