lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1
InChIKey: XRHPCKXFAGNULF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 515.45, ALogP 6.11, HBA 6, HBD 0, PSA 50.08, QED 0.28
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WVCPRNBQSCQLOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 412.82, ALogP 5.3, HBA 5, HBD 1, PSA 65.21, QED 0.59
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCC(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: JPMOPOSAUITKLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 410.48, ALogP 5.04, HBA 4, HBD 2, PSA 86.92, QED 0.47
Compound (SMILES): CCCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: UTQIQWGFEQDQAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 289.46, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCNC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MGWBPFUNMNRGQB-DKHFRPBWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 628.94, ALogP 8.76, HBA 3, HBD 3, PSA 78.43, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KGVNTOXMOUNAIX-PMAHFOJPSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9 N154G mutant/alpha10 nACHR (1:3) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1792
Compound (SMILES): CC(C)Nc1ccc2ccn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: OYFRKTHVILHHEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.43, ALogP 4.61, HBA 5, HBD 2, PSA 80.04, QED 0.53
Compound (SMILES): CCCCCCCCc1cc(CCC(=O)O)c2c(=O)n(CC3CCCO3)c(N)nc2c1
InChIKey: WPOCDUBRCAGMKZ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 429.56, ALogP 4.08, HBA 6, HBD 2, PSA 107.44, QED 0.49
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: XDHIEWBZJYZMBU-QCENPCRXSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.69, ALogP 7.47, HBA 5, HBD 1, PSA 70.14, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3CCCC(C(C)(C)C)CC3)c2)NC(=O)N1
InChIKey: UGLRPVAOPXMURJ-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.67, ALogP 5.19, HBA 4, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): Cc1cc(-c2cncc(-n3ncc4ccc(NC(C)C)cc43)n2)ccc1C(=O)O
InChIKey: BMXDCSMQHWMJCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.44, ALogP 4.31, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(Cc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: CMDHJYUFAKFOCL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 375.35, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3cccc(C#N)c3)ccc21
InChIKey: UWPXJESMESKRED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.53, ALogP 5.68, HBA 4, HBD 2, PSA 86.92, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O
InChIKey: SCYVUGHBPVUQQU-CAFUXNKCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCG receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 3714.26
Compound (SMILES): Cc1c(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cnn1C
InChIKey: QZXRMKVPQUZKFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 533.47, ALogP 5.15, HBA 8, HBD 0, PSA 67.9, QED 0.31
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5ccccc5Cl)CC4)ncnc32)cc1
InChIKey: SXOSAVAARDEMIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.89, ALogP 6.76, HBA 6, HBD 0, PSA 50.08, QED 0.24
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccccc2)c1
InChIKey: FPJJSKKWGRACAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 295.3, ALogP 2.54, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FTMMSJKUUKYLBA-SXVKIKQOSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 684.07, ALogP 9.26, HBA 4, HBD 2, PSA 55.81, QED 0.2
Compound (SMILES): N#Cc1ccc(F)c(CS(=O)(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)c1
InChIKey: HWBPMFCZWIQPAL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.51, ALogP 5.94, HBA 3, HBD 2, PSA 85.75, QED 0.34
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(O[C@@H]3CCNC3)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: YEMRDYZBKSHDEL-SXOMAYOGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.6, ALogP 3.61, HBA 5, HBD 3, PSA 103.25, QED 0.42
Compound (SMILES): CC(=O)NCCCNc1cncc(-n2ncc3ccc(NC(C)C)cc32)n1
InChIKey: DHSLBHAALNFVSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.46, ALogP 2.57, HBA 7, HBD 3, PSA 96.76, QED 0.53
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(OC(F)F)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: XWQJVBZFHWJDGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 525.52, ALogP 2.04, HBA 12, HBD 1, PSA 124.88, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CCO)cc2)n1
InChIKey: LJXQTJZJOXBJJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 23310 nM (pChEMBL 4.630000114440918)
Descriptors: MW 513, ALogP 3.75, HBA 9, HBD 3, PSA 112.08, QED 0.39
Compound (SMILES): Cn1ncc2cc(CNC(=O)c3cnn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIKey: FQDAYMWSKCIFFZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 382.37, ALogP 2.42, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIKey: YASYFVUJCWYQTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 504.59, ALogP 4.55, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): Fc1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nc2[nH]ccc12
InChIKey: KNTWBIUWHSYQJE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 374.3, ALogP 4.32, HBA 5, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)cc1
InChIKey: QMJXAJVVIKYUSC-YPKPFQOOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 1.55, HBA 6, HBD 3, PSA 130.72, QED 0.66
Compound (SMILES): O=C(CCCCN(Cc1ccccc1)Cc1ccccc1)NO
InChIKey: MENYNRNBUGXEJK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.41, ALogP 3.36, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2N2CCC(F)(F)CC2)C3)ccn1
InChIKey: UVGRMAGENRJKRM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.56, ALogP 3.37, HBA 7, HBD 0, PSA 88.4, QED 0.54
Compound (SMILES): Cc1cccc(S(=O)(=O)N2C(=O)C(c3ccccc3)N(S(=O)(=O)c3cccc(C)c3)C(=O)C2c2ccccc2)c1
InChIKey: WARRTXYFSVNHOR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 73.82 nM (pChEMBL 7.130000114440918)
Descriptors: MW 574.68, ALogP 4.53, HBA 6, HBD 0, PSA 108.9, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JOOQGACJDJKFPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.93, ALogP 5.14, HBA 5, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O
InChIKey: SSEVBNPAVKLWFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.42, ALogP 3.85, HBA 5, HBD 1, PSA 63.57, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1ccc(NC(=O)Cc2ccc(N(C)C)cc2)n1
InChIKey: UEBHJCIAVNNZEN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.45, ALogP 3.49, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): CCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: GFAPOBFNHMOSKM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 538.58, ALogP 1.47, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)c1
InChIKey: QILMXYSQMXEFFS-HTZDTEJJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1022.34
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccc(F)cc4)cc3)ccc12.[Br-]
InChIKey: PDFLRMDYGUHWFB-UHFFFAOYSA-M
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 15 mins by Amplex Red dye-based fluorometric method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 376.41, ALogP 4.16, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): Cc1cccc(OCCOCCN2CCN(CCc3ccccc3)CC2)c1C.Cl.Cl
InChIKey: IPWUJAOPCWHNKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.55, ALogP 3.56, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1cccs1
InChIKey: CSRGGIVFZAJPIC-BQYQJAHWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRbeta ligand-binding domain (unknown origin) incubated for 1.5 hrs using fluorescein-labeled coactivator peptide by TR-FRET competitive binding assay
Measurement: EC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 469.18, ALogP 7.33, HBA 3, HBD 0, PSA 37.38, QED 0.23
Compound (SMILES): CC(C)(C)Cc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: IGPVFLAKJJQRDS-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 5.84 nM (pChEMBL 8.229999542236328)
Descriptors: MW 259.4, ALogP 2.39, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: SPTCXADWLRFUFK-KQBMMHAASA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 821.07, ALogP 0.68, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): O=C(NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: ROSGDMMWEXIKFJ-OXMBMXHISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 726.72, ALogP 1.94, HBA 10, HBD 7, PSA 169.07, QED 0.13
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-APPZFPTMSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from human 5-HT5A receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: GDHOIVFWRJJWNR-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (95 to 489 residues) expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 461.52, ALogP 3.38, HBA 7, HBD 3, PSA 122.13, QED 0.27
Compound (SMILES): c1cc2c(cn1)N1CCNC[C@H]1CC2
InChIKey: NRPXQHDKDYSGEW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 189.26, ALogP 0.81, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)NCC(=S)N(C)C
InChIKey: WXKWXKSFKSFDAX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of DY647 from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 491.62, ALogP 3.32, HBA 6, HBD 3, PSA 94.53, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccccc2F)cc1
InChIKey: ZDNQYUWUOIULJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 372.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: GZSANHPVWZFCSI-PJKCPVONSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 894.13, ALogP 1.36, HBA 9, HBD 7, PSA 242.45, QED 0.1
Compound (SMILES): COC(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: XSVGKHXBWUUWFX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 547.47, ALogP 4.37, HBA 6, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: RIYFQHJPCFTFIE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human THP-1 cells assessed as reduction in kynurenine production after 24 hrs
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 473.62, ALogP 7.12, HBA 3, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): Cc1cc(-c2nnn(CC(C)(C)O)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1
InChIKey: GCVVSXDNZNTNOM-JCYRPKCISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.64, ALogP 5.22, HBA 8, HBD 3, PSA 126.05, QED 0.27
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: WBNNDVHEYKCPTK-DIRVUIKWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1957.92
Compound (SMILES): NC(=O)c1cncc(NS(=O)(=O)c2cc(Cl)ccc2OC(F)(F)F)c1
InChIKey: CQUTZNUBABXTRE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Enzyme Kinetic Assay: To determine the inhibition selectivity for inhibitor candidates, human TNAP, PLAP or IAP were added to microtiter plates followed by addition of the substrate pNPP (0.5 mM) and activity was measured in 1 M DEA-HCl buffer, pH 9.8 or in 1 M Tris-HCl buffer, pH 7.5, containing 1 mM MgCl2 and 20 μM ZnCl2, in the presence of potential inhibitors (0-30 μM). TNAP, PLAP and IAP activities were adjusted to an approximate λA405 nm, equivalent to 1, measured after 30 min. Residual AP activity in the presence of inhibitors was expressed as percentage of the control activity. To investigate the mechanism of inhibition, double reciprocal plots of enzyme activity (expressed as mA405 nm min−1) vs. substrate concentration were constructed, in the presence of various concentrations of added inhibitors (0-30 μM). The y-axis intercepts of the 1/v vs. 1/[S] plots, were then plotted vs. [I] to graphically extract Ki values as the x-intercept in this plot. The numerical values from y- and x-intercepts were derived via linear regression analysis, using software Prism 3.02 (GraphPad Software, CA). These analyses were performed, using pNPP as a substrate in 1 M DEA-HCl buffer, pH 9.8, as well as in 1 M Tris-HCl buffer, pH 7.5, to determine Ki at optimal and physiological pH respectively. Inhibitors were further tested and sorted based on their kinetic properties at pH 7.4 using PPi, the relevant natural substrate of TNAP. In this part of the study, pyrophosphate sodium salt (99% ACS reagent, Sigma-Aldrich, St Louis, Mo.) was used as a substrate. Amounts of released phosphate were measured using the Biomol Green Reagent (Biomol Research Laboratories, Inc., Plymouth Meeting, Pa.). Finally, to document the potency of selected inhibitors in physiological media, TNAP inhibition by compounds of Formula I-IV (0-30 μM) was studied at pH 7.4, during catalysis of 0.1 mM pNPP, in the presence of increasing concentrations of Na2HPO4 (0-10 mM) and pyrophosphate (0-40 mM).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 395.75, ALogP 2.53, HBA 5, HBD 2, PSA 111.38, QED 0.81
Compound (SMILES): N[C@@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C[C@H]1O
InChIKey: HUEXJRRSSHIGFJ-VQIMIIECSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 434.48, ALogP 1.96, HBA 9, HBD 3, PSA 117.49, QED 0.44
Compound (SMILES): CN(C)C(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: SMGLDHDBTMJYHQ-MIWRREBKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged mineralocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 524.65, ALogP 4.12, HBA 4, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ONCNXZYLXTZCOJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARbeta (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.62, ALogP 7.07, HBA 4, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(N)n4)s3)nc3ccccc31)C2
InChIKey: XGOJEPJETCHLMD-MMRSVLEYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 499.6, ALogP 4.13, HBA 8, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): c1ccc2c(NCCCCCCSSCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: OKDAARBXBBTTDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 626.98, ALogP 10.57, HBA 6, HBD 2, PSA 49.84, QED 0.09
Compound (SMILES): NC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccn1
InChIKey: CKZUCRHCJYOODQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 411.53, ALogP 2.77, HBA 7, HBD 1, PSA 84.58, QED 0.57
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1
InChIKey: WSPHMGORSRQULF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK cells by patch clamp electrophysiology method
Measurement: IC50 = 2.519 nM (pChEMBL 8.600000381469727)
Descriptors: MW 719.82, ALogP 7.23, HBA 10, HBD 3, PSA 141.92, QED 0.11
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: XYDAZVRNJCOJIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M double mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 525.66, ALogP 4.27, HBA 10, HBD 2, PSA 94.57, QED 0.36
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc([C@H]4CC[C@H](C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: OLKDVNRJRHYWKX-SHTZXODSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 453.54, ALogP 3.45, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CP(=O)(O)O)cc2)cc1
InChIKey: NFXLTDWCJNVJJT-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.41, ALogP 3.87, HBA 4, HBD 2, PSA 100.9, QED 0.59
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(N=C=S)c2)n1
InChIKey: SCZWBTGOWFCNSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 22330 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccccn3)c12
InChIKey: XGOLOCRNSWYSTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.4, HBA 6, HBD 2, PSA 85.95, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)cc1
InChIKey: KMALCYBDCXVPKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 295.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 467.55, ALogP 2.44, HBA 6, HBD 2, PSA 120.49, QED 0.37
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cc(Cl)nc(Cl)c3)ccc12
InChIKey: WTVFZAMYMKFSNE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 437.32, ALogP 4.17, HBA 5, HBD 1, PSA 71.89, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(OC3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIKey: OTXIWIXBZNTJGG-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Antagonist activity at prolink-tagged TrkC in human U2OS cells assessed as inhibition of NT3-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NT3 stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.48, ALogP 4.16, HBA 6, HBD 2, PSA 111.71, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: KQLMKDVBZAWJSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 473.54, ALogP 1.75, HBA 11, HBD 1, PSA 115.65, QED 0.41
Compound (SMILES): Nc1nc2[nH]c(CCC#Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1
InChIKey: GNWFLMUDKOYTGP-HNNXBMFYSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.43, ALogP 0.26, HBA 7, HBD 6, PSA 204.15, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DVNLPYWUFMLUBP-ZHBUQYONSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galpha13-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galpha13 activation after 5 mins by BRET assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 813.05, ALogP 1.37, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CC(C)(C)O)c(C(F)(F)F)c2)c(F)c1
InChIKey: LRICQCBDYKWUDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET phosphorylation in human TT cells after 2 hrs by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 506.5, ALogP 5.09, HBA 4, HBD 3, PSA 91.42, QED 0.37
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: WKPQWBXZTFKHSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 0.81, HBA 6, HBD 1, PSA 74.25, QED 0.79
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3CC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: ODFSNABUETZLTN-UKRRQHHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.52, ALogP 2.28, HBA 9, HBD 2, PSA 105.79, QED 0.54
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)c(F)c3)n2)cc1
InChIKey: CIDJQFWRYYESJZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 377.42, ALogP 3.19, HBA 5, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)nn(CC3CCCC3)c2n1
InChIKey: AKWLDQDWZNJYKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.55, ALogP 3.48, HBA 7, HBD 1, PSA 62.11, QED 0.7
Compound (SMILES): O=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HGCGAOORAMFLTO-KRWDZBQOSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 1.84, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2ccccc12
InChIKey: OWHVQGGLXPNNBI-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of KLK6 (unknown origin) expressed in Pichia pastoris pre-incubated for 10 mins before Boc-ValProArg-AMC substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.48, ALogP 4, HBA 5, HBD 2, PSA 89.01, QED 0.47
Compound (SMILES): CCCCCCCCn1c(-c2ccc(-c3ccc(N4CCCCC4)cc3)cc2)nc2cc(C(=O)OCC)ccc21
InChIKey: NYHCEANLBJQZFM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.75, ALogP 8.9, HBA 5, HBD 0, PSA 47.36, QED 0.13
Compound (SMILES): CCCCc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: JSJXCWGBAFUFOP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 307.44, ALogP 5.01, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(NCc1ccc(N2CCC(F)(F)C2)nc1)c1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: UFPKGRZJBZMOLS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 433.41, ALogP 3.38, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from human 5-HT5A receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: PXTIXWMAPRZGGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 428.51, ALogP 2.79, HBA 5, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): N[C@H]1CCN(c2cc3c(cc2F)n2ncnc2c(=O)n3C2CC2)C1
InChIKey: RHHCTNLLLQCYIV-VIFPVBQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in CHO cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.35, ALogP 1.06, HBA 7, HBD 1, PSA 81.45, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: JTINFDLICSLUSD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc peptide as substrate
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.43, ALogP 4.05, HBA 5, HBD 2, PSA 80.56, QED 0.29
Compound (SMILES): CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)cn2)CC1
InChIKey: WWTFYOIDRQEIOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: ZZJLMZYUGLJBSO-LAEOZQHASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of extracellular arginase (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 287.12
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: GXTGZRUTVFCLBS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.57, ALogP 0.66, HBA 12, HBD 1, PSA 144.83, QED 0.44
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4cccc(Br)c4)cc3)ccc12.[Br-]
InChIKey: PDVFIUQVUQYIGU-UHFFFAOYSA-M
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate after 15 mins by Amplex Red dye-based fluorometric method
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 437.31, ALogP 4.78, HBA 3, HBD 0, PSA 43.32, QED 0.33
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(CNC(=O)CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1
InChIKey: REDPYCFFIGRFPJ-BNCXHCIVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 1319.72
Compound (SMILES): COc1ccc(C2c3ccccc3CCN2CCC(=O)NO)cc1
InChIKey: UAVXACXXGINWLG-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): Cl.O=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4Cl)ccc32)C1
InChIKey: BFFOLNHIOHDXQT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): COc1ccccc1C1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21
InChIKey: TWHPNYFELJDTTN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 93280 nM (pChEMBL 4.03000020980835)
Descriptors: MW 426.48, ALogP 2.97, HBA 7, HBD 1, PSA 92.14, QED 0.47
Compound (SMILES): C#CCNC(=O)CCC/C=C\C/C=C\C/C=C\[C@@H](C)/C=C\CCCCC
InChIKey: JZEKLPLXPWAQPT-NBRJUAPRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 355.57, ALogP 6.13, HBA 1, HBD 1, PSA 29.1, QED 0.21