lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(CCCc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: VSXXYEHCIYWRSX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 435.5, ALogP 2.8, HBA 6, HBD 2, PSA 119, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1CCCN1CCOc1cc(-c2ccccc2)ccc1Sc1cccc(F)c1
InChIKey: MIQJYWAKDTUTFQ-QFIPXVFZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.54, ALogP 5.57, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): O=C(O)[C@@H]1CCCN1CCOc1ccc(-c2ccccc2)cc1Sc1cccc(F)c1
InChIKey: YHOBMZUBDXFLGN-QFIPXVFZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 437.54, ALogP 5.57, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CC1CC(C)CN(Cc2ccc(-c3ccc(CN4CC(C)CC(C)C4)cc3)cc2)C1
InChIKey: LJPGMCFDZQFOND-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]RAMHA from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 404.64, ALogP 6.31, HBA 2, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): CN(Cc1ccc(-c2ccc(CN(C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIKey: QDVWETVNLSAZBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 404.64, ALogP 6.88, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): Cc1ccc(Oc2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)cc1
InChIKey: UUDYITTYWHKWMB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.53, ALogP 5.1, HBA 6, HBD 0, PSA 58.81, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)Cc3ccccc3C2)c1
InChIKey: ANJPMLZLVMHSRM-DIMJTDRSSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 437.45, ALogP 0.29, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)Cc3ccccc3C2)C(O)O1
InChIKey: RYTHJGWSBNDVTE-AJZOCDQUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 473.49, ALogP 1.14, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): CCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: HRBWKDYKVIIJTC-MGUUAAOPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 631.94
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(/C=C\CO)c1=O
InChIKey: QOUIYVYOOWHXCY-RMQDRNSNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 645.92
Compound (SMILES): CCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: SNELYVVCHDOVFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.31
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(CC(OC(C)C)C(=O)O)ccc21
InChIKey: PABWXIBCXIQVPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: DDDGNCKKEZVOKH-XDSPWSPCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 603.89
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCCCC1)c1ccc(F)cc1
InChIKey: CZLVMWKYTYQCCO-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 490.46, ALogP 6.14, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCNc1nccc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)s2)n1
InChIKey: VFIZNSNMLQIIMY-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.35, ALogP 4.92, HBA 5, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4nccs4)C[C@H]23)CC1
InChIKey: FOKNOQMQHNCTGM-ZYKOEDHHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 525.62, ALogP 4.89, HBA 5, HBD 1, PSA 51.71, QED 0.52
Compound (SMILES): CCC(CNC(=O)c1ccc(-c2ccnc(NC)n2)s1)c1ccc(Cl)cc1Cl
InChIKey: DJJRJUQWSOKPLQ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.38, ALogP 5.48, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)s2)n1
InChIKey: NJHYYLPVLKEBQP-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.53, ALogP 4.81, HBA 5, HBD 2, PSA 66.91, QED 0.46
Compound (SMILES): COc1ccc(Cc2nc(C(=O)[C@H](CCCCN)NC(=O)OCc3ccccc3)no2)cc1
InChIKey: BJXLDDFCVLFRRC-FQEVSTJZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 452.51, ALogP 3.28, HBA 8, HBD 2, PSA 129.57, QED 0.32
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCc3ccccc3)cc2)n1
InChIKey: LSDOWXRYVOGCBF-SANMLTNESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 555.64, ALogP 4.2, HBA 8, HBD 3, PSA 149.44, QED 0.15
Compound (SMILES): COC(=O)C(COCc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: LONGJFXUZHEOGW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.47, ALogP 1.99, HBA 7, HBD 2, PSA 128.23, QED 0.33
Compound (SMILES): COC(=O)C(CCCSc1nnnn1-c1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: LTXLHCDBXPFPFK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.6, ALogP 2.32, HBA 11, HBD 2, PSA 162.6, QED 0.12
Compound (SMILES): O=C(O)[C@@H]1CCCN1CCOc1ccc(-c2ccsc2)cc1Sc1cccc(F)c1
InChIKey: APMOGVRVYQSCPR-FQEVSTJZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.57, ALogP 5.63, HBA 5, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)ccc1Cl
InChIKey: YIGYYHXUDRNDMA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 459.98, ALogP 5.62, HBA 5, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): c1cc(-c2ccc(CN3CCOCC3)cc2)ccc1CN1CCOCC1
InChIKey: PWCUKEUQZRNKBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 352.48, ALogP 3.02, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc(-c3coc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: WUOVBRPWEZTIPN-NRFANRHFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.95, ALogP 5.32, HBA 5, HBD 0, PSA 49.58, QED 0.43
Compound (SMILES): COc1ccc(Oc2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)cc1
InChIKey: HXUVVLCFTMGZJM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 457.53, ALogP 4.8, HBA 7, HBD 0, PSA 68.04, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(Br)cc5)s4)c2C3)CC1
InChIKey: VJRMARZDCXLFER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 591.58, ALogP 5.88, HBA 5, HBD 2, PSA 67.5, QED 0.26
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: TWDSSLGDUOHXCF-MHZLTWQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 566.56, ALogP 7.53, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): COc1ccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)cn1
InChIKey: FTASEOJYFQDDTN-LSCGWGKXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 549.61, ALogP 4.84, HBA 5, HBD 1, PSA 60.94, QED 0.48
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NC[C@@H](N)c3ccc(Cl)cc3Cl)s2)n1
InChIKey: ATAKSXFUGITJML-CYBMUJFWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.34, ALogP 3.98, HBA 6, HBD 3, PSA 92.93, QED 0.56
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@H](C)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: VAUZNVKLRSEUFA-LLVKDONJSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 421.35, ALogP 4.91, HBA 5, HBD 2, PSA 66.91, QED 0.59
Compound (SMILES): COC(=O)C(CCCS(=O)(=O)c1nnnn1-c1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: XARCMQITNGZSNH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 567.6, ALogP 1.01, HBA 12, HBD 2, PSA 196.74, QED 0.18
Compound (SMILES): COC(=O)C(CCCS(C)(=O)=O)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: PWEATJZXPJITIC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 437.49, ALogP 0.6, HBA 8, HBD 2, PSA 153.14, QED 0.3
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc2c(=O)c(-c3ccc(N4CCC(N(C)C)C4)nc3)coc2c1
InChIKey: LJMOIBPUAGWTOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.98, ALogP 5.62, HBA 5, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)c(C)c1
InChIKey: IWTJRMXHBXEEPY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.56, ALogP 4.98, HBA 6, HBD 0, PSA 58.81, QED 0.42
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCC2)c1
InChIKey: JPVRYWZMWFTQIB-SFVWDYPZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.38, ALogP -0.62, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(Oc5ccc6c(c5)CCO6)ccc4c3=O)cn2)C1
InChIKey: QYECWQPAADDKLU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.54, ALogP 4.72, HBA 7, HBD 0, PSA 68.04, QED 0.42
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCC2)C(O)O1
InChIKey: GFJVEQNTNYTSIH-UCFFOFKASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.44, ALogP 0.91, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)CC(C)C)c1
InChIKey: CODNFAROPXKNHK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 17239 nM (pChEMBL 4.760000228881836)
Descriptors: MW 568.79, ALogP 6.46, HBA 5, HBD 2, PSA 67.5, QED 0.23
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN)c1=O
InChIKey: GPEIGMRODCSUDE-MGUUAAOPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 646.96
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(Cl)cc5)s4)c2C3)CC1
InChIKey: QWGVEQIQNCTOIQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 547.13, ALogP 5.77, HBA 5, HBD 2, PSA 67.5, QED 0.28
Compound (SMILES): CC(C)/N=C(\N)c1c(O)nsc1Nc1ccc(I)cc1
InChIKey: BKIHVXHHEBYWDJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.26, ALogP 3.31, HBA 5, HBD 3, PSA 83.53, QED 0.42
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: IOTQSRHJTHYYHC-NDEPHWFRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 580.59, ALogP 7.92, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(O)nc4)C[C@H]23)CC1
InChIKey: YBFQLGQVVJVKER-WHSBFGAESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 535.59, ALogP 4.54, HBA 5, HBD 2, PSA 71.94, QED 0.51
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)OC)s2)n1
InChIKey: AONUCCZONNRUNR-HNNXBMFYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 465.36, ALogP 4.07, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@H](CO)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: CKMFFXWNBUATPJ-ZDUSSCGKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.35, ALogP 3.89, HBA 6, HBD 3, PSA 87.14, QED 0.52
Compound (SMILES): O=C1c2ccccc2-[n+]2cc3c(cc21)[nH]c1ccccc13.[Cl-]
InChIKey: IUEGESMPVCZPCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1ccc(C)c(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: BRKPMEMBZFWHLQ-KGNDJMIISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 802.97, ALogP 2.29, HBA 9, HBD 4, PSA 192.55, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC(C(=O)O)C1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: YHYIIDDDORZDIL-SIWLZHDPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 832.95, ALogP 1.29, HBA 10, HBD 5, PSA 229.85, QED 0.18
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCCc3ccccc3)CC2)n1
InChIKey: CNYPEKNJDIJAKV-SANMLTNESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 576.7, ALogP 3.34, HBA 9, HBD 2, PSA 143.89, QED 0.21
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIKey: FDBNTAMGXUQYQL-DEOSSOPVSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 564.64, ALogP 3.13, HBA 10, HBD 2, PSA 153.12, QED 0.23
Compound (SMILES): COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(Cc1ccc(OC)cc1)C(=O)OC.N
InChIKey: UOFIWQBZQAUTTM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.47, ALogP 2.03, HBA 7, HBD 2, PSA 128.23, QED 0.35
Compound (SMILES): COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(Cc1cccc(OC)c1)C(=O)OC.N
InChIKey: LGBXPOIJPDGJHJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 437.47, ALogP 2.03, HBA 7, HBD 2, PSA 128.23, QED 0.35
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCc3cccc4ccccc34)cc2)n1
InChIKey: VOHBOBKPRLGZFP-PMERELPUSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 605.7, ALogP 5.35, HBA 8, HBD 3, PSA 149.44, QED 0.11
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3ccccc3)cc2)n1
InChIKey: ZAXACLDYKLBPPT-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 569.66, ALogP 4.24, HBA 8, HBD 3, PSA 149.44, QED 0.14
Compound (SMILES): CC(C)C(COc1ccccc1Sc1cccc(F)c1)N(C)CC(=O)O
InChIKey: NXJZOIFIPMXMHR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 377.48, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): C[C@H](COc1ccccc1Sc1cccc(F)c1)N(C)CC(=O)O
InChIKey: ZMBPRZHPDSXQIE-CYBMUJFWSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 349.43, ALogP 3.76, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)c(OC)c1
InChIKey: GKPJZNHYWYKZSB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 471.56, ALogP 4.68, HBA 7, HBD 0, PSA 68.04, QED 0.4
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc6c(c5)OCO6)ccc4c3=O)cn2)C1
InChIKey: ZEWPNRKJURASKK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 455.51, ALogP 4.39, HBA 7, HBD 0, PSA 68.04, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCC1
InChIKey: ZSOPKWJQJKUHFH-SFVWDYPZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.38, ALogP -0.32, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCC2)C(O)O1
InChIKey: AIDVSFZLQDBHOF-UCFFOFKASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 425.44, ALogP 0.91, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCCC2)c1
InChIKey: WWJJTCYWVNPFIZ-MBIQTGHCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 419.43, ALogP 0.16, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
InChIKey: SOUNJDHGUGDNBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): CCOC(Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O
InChIKey: KOXPFQLGGZYKBZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by radio ligand binding assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN(CC(=O)O)CC(=O)O)c1=O
InChIKey: WLCBZHKPTZCPQZ-QEHAGZCJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 763.03
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)cc3)oc2C)c1)C(=O)O
InChIKey: VKXXMTBEMZTIPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.46, ALogP 4.82, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(I)cc1
InChIKey: ULUPRYPWLPNUPU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 418.26, ALogP 2.28, HBA 6, HBD 4, PSA 103.76, QED 0.34
Compound (SMILES): COC(=O)c1ccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)cc1
InChIKey: VTHCMTQNHHNLEM-PIRIWWGTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 576.64, ALogP 5.22, HBA 5, HBD 1, PSA 65.12, QED 0.34
Compound (SMILES): CC1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CCN1c1ccccc1
InChIKey: LLLAHIJDQPQIHR-OHMHCFLMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 581.58, ALogP 6.86, HBA 3, HBD 1, PSA 35.58, QED 0.3
Compound (SMILES): CNc1nccc(-c2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3Cl)s2)n1
InChIKey: ZMPQDHMDRQYSKY-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 443.38, ALogP 4.07, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): C[C@](CCN1CCC(c2ccccc2)CC1)(CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: NFRGQOJVDATPMM-LJAQVGFWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 566.61, ALogP 8.18, HBA 2, HBD 1, PSA 15.27, QED 0.26
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NC(CN)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: HHOVRZGUSBMKKU-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 436.37, ALogP 3.85, HBA 6, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
InChIKey: QDKWSHGBLDBHFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.41, ALogP 5.1, HBA 6, HBD 1, PSA 64.6, QED 0.51
Compound (SMILES): O=C1CCN2c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3C=C(c3c(Cl)cccc3Cl)N12
InChIKey: GZZUDLULILLTCZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src in presence of 10 mM ATP
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 509.4, ALogP 4.83, HBA 7, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1
InChIKey: VYBUDYVARMKISV-VWLOTQADSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 562.67, ALogP 2.95, HBA 9, HBD 2, PSA 143.89, QED 0.22
Compound (SMILES): COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: ZLSABJWHLSRNFM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 502.52, ALogP 1.23, HBA 8, HBD 4, PSA 185.4, QED 0.21
Compound (SMILES): COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(Cc1cccc(NS(=O)(=O)O)c1)C(=O)OC.N
InChIKey: IGUNYKLEPTYYGH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.52, ALogP 1.23, HBA 8, HBD 4, PSA 185.4, QED 0.21
Compound (SMILES): C[C@@H](COc1ccccc1Sc1cccc(F)c1)N(C)CC(=O)O
InChIKey: ZMBPRZHPDSXQIE-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.43, ALogP 3.76, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CC(C(=O)O)N(C)CCOc1ccccc1Sc1cccc(Cl)c1
InChIKey: LDWWIPUCUNFEAR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 365.88, ALogP 4.27, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CCN(CCOc1ccccc1Sc1cccc(Cl)c1)CC(=O)O
InChIKey: DIQWCGHKVIQUSN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.88, ALogP 4.28, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(C5=CCC6OCCOC6C5)ccc4c3=O)cn2)C1
InChIKey: MXYLYLDLHACXFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 473.57, ALogP 3.96, HBA 7, HBD 0, PSA 68.04, QED 0.57
Compound (SMILES): Cc1noc(C(Cc2ccc(NS(=O)(=O)O)cc2)(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(C)no2)n1.N
InChIKey: YWBXXPLHWVXWQF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 550.58, ALogP 2.27, HBA 10, HBD 4, PSA 210.64, QED 0.21
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCC2)c1
InChIKey: QNNFJVOWDROYGA-SFVWDYPZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.38, ALogP -0.32, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCc2ccccc2)c1=O
InChIKey: SELFORVPMFTKKG-GZQUKPGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 694.01
Compound (SMILES): CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
InChIKey: PWHBUXLKTXHYAP-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 519.6, ALogP 2.98, HBA 8, HBD 3, PSA 149.44, QED 0.24
Compound (SMILES): CCOC(Cc1cccc2c1ccn2CCc1nc(-c2ccccc2)oc1C)C(=O)O
InChIKey: XAGKAHDCKRCLLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 4.88, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)C(C)C)c1
InChIKey: AKYQOQRRFDHNEA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 9746 nM (pChEMBL 5.010000228881836)
Descriptors: MW 554.76, ALogP 6.21, HBA 5, HBD 2, PSA 67.5, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)N(CCC(C)C)Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: WMNVNRZPBVAORA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 4843 nM (pChEMBL 5.320000171661377)
Descriptors: MW 582.82, ALogP 6.85, HBA 5, HBD 2, PSA 67.5, QED 0.2
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCCC5)cc3)CC4)cc12
InChIKey: SNBIFZWZJIQRJQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 572.59, ALogP 6.08, HBA 7, HBD 1, PSA 93.42, QED 0.27
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12
InChIKey: DFRIQJHMGZBFOM-JOCHJYFZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity to human tPA
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 588.59, ALogP 5.05, HBA 8, HBD 2, PSA 113.65, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: ZYXIXLCLHFATLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.46, ALogP 5.7, HBA 5, HBD 1, PSA 77.49, QED 0.36
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O
InChIKey: RTXIDZKNOYTSIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.52, ALogP 5.25, HBA 5, HBD 1, PSA 77.49, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5cccc(C(F)(F)F)c5)s4)c2C3)CC1
InChIKey: UKSRSPVTFVLKRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in NIH3T3 cells by ELISA
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 580.68, ALogP 6.14, HBA 5, HBD 2, PSA 67.5, QED 0.25
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(OC(F)(F)F)cc5)s4)c2C3)CC1
InChIKey: QDCNUYNTRDKBDB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 596.68, ALogP 6.02, HBA 6, HBD 2, PSA 76.73, QED 0.24
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1F)C2=O
InChIKey: JNQXDDWCPSDRRR-JOCHJYFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 552.61, ALogP 4.48, HBA 8, HBD 2, PSA 113.65, QED 0.33
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: YNHWBVLIRJDSMX-JDFPCGKGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 647.9
Compound (SMILES): CNC(=O)CCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: ASCMVAVLQNEOCG-XMQFHBISSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 703.02
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(F)cc4)C[C@H]23)CC1
InChIKey: ZBWCIGIECRCQTM-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 503.04, ALogP 5.21, HBA 3, HBD 1, PSA 38.82, QED 0.56
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(N)=O)c1=O
InChIKey: VTMUJIZCPIPIDI-JDFPCGKGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 646.91
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: TWDSSLGDUOHXCF-HHHXNRCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 566.56, ALogP 7.53, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: IKSFNOMXHPMYIQ-AWEZNQCLSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.52, ALogP 3.43, HBA 4, HBD 3, PSA 67.43, QED 0.47
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: OPHYHBRVLAQKEG-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 590.58, ALogP 7.71, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC2(CCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: QQDUSGGWVYDXCA-MHZLTWQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 592.6, ALogP 7.63, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc5c(N)noc5c4)C[C@H]23)CC1
InChIKey: XLHNDXFCDIKZCH-MBEZDYHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by voltage clamp assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 574.62, ALogP 5.16, HBA 6, HBD 2, PSA 90.87, QED 0.38
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc5onc(N)c5c4)C[C@H]23)CC1
InChIKey: ZLLBDCVHUSTQSG-MBEZDYHHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 574.62, ALogP 5.16, HBA 6, HBD 2, PSA 90.87, QED 0.38
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc5c(c4)CC(=O)N5)C[C@H]23)CC1
InChIKey: PYZPYAOXOKKUCA-YRKKDBSBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.63, ALogP 4.93, HBA 4, HBD 2, PSA 67.92, QED 0.46
Compound (SMILES): CC1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CCC12C=Cc1ccccc12
InChIKey: PYXASHMZLWIZKY-GVAHTWRGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 604.61, ALogP 7.96, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CCC1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CCC12C=Cc1ccccc12
InChIKey: MIEZOKPKWGNDIY-KCTUUFLGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 618.64, ALogP 8.35, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): C[C@@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@]12C=Cc1ccccc12
InChIKey: PYXASHMZLWIZKY-GOPYVNMYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 604.61, ALogP 7.96, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): C[C@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@]12C=Cc1ccccc12
InChIKey: PYXASHMZLWIZKY-VBHBFSRDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of NK1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 604.61, ALogP 7.96, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCc3ccc(F)cc3)s2)n1
InChIKey: SFSMICBLCBGDLK-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 342.4, ALogP 3.32, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)Nc3ccc(F)cc3)s2)n1
InChIKey: SLGMKFVHOSMRMA-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 328.37, ALogP 3.64, HBA 5, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
InChIKey: TYCSETQHBQUZAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src in presence of 10 mM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.47, ALogP 5.71, HBA 7, HBD 1, PSA 73.83, QED 0.37
Compound (SMILES): COc1ccc(Cl)c(C2=Cc3cnc(Nc4ccc(F)cc4)nc3N3CCC(=O)N23)c1
InChIKey: JSBLXSLYBHZFGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 4802 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.86, ALogP 4.49, HBA 6, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: PQJZFGAWAFFYFF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.32, ALogP 0.41, HBA 6, HBD 2, PSA 119, QED 0.44
Compound (SMILES): CCOC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(NC(=O)OC(C)(C)C)C(=O)OC.N
InChIKey: AMUNOOYLOBUTKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.48, ALogP 1.44, HBA 8, HBD 3, PSA 157.33, QED 0.23
Compound (SMILES): CCN(CCOc1ccccc1Sc1cccc(Cl)c1)C(C)C(=O)O
InChIKey: QCHSVHGSUJPWRV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.91, ALogP 4.67, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): O=C(O)[C@H]1CCCN1CCOc1ccccc1Sc1cccc(Cl)c1
InChIKey: CRPCVIZDPFMVRL-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 377.89, ALogP 4.42, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): Cc1noc(C(CCCc2ccccc2)(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(C)no2)n1.N
InChIKey: UVWWIOMHJKQGBR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.55, ALogP 3.84, HBA 8, HBD 2, PSA 144.24, QED 0.32
Compound (SMILES): C[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)cc1
InChIKey: LSHCDRJBFRVFPC-MDZDMXLPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 282.41, ALogP 3.94, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)C2CC2)c1
InChIKey: SFCSGFUQASTWES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in NIH3T3 cells by ELISA
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 552.75, ALogP 5.96, HBA 5, HBD 2, PSA 67.5, QED 0.26
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)C)cc3)oc2C)c1)C(=O)O
InChIKey: UDXHXODNGSKQKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.55, ALogP 5.81, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1)C(=O)O
InChIKey: FVPCEABQEUPZJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 5.98, HBA 5, HBD 1, PSA 77.49, QED 0.35