lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccc(Cl)cc43)cc2)cc1
InChIKey: HTLSTYSBLFSYCW-ZXPTYKNPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 2496.4 nM (pChEMBL 5.599999904632568)
Descriptors: MW 560.04, ALogP 5.3, HBA 5, HBD 3, PSA 133.96, QED 0.3
Compound (SMILES): O=C(Nc1cc2cnc(N3CCOCC3)nc2cc1N1CCCCC1)c1cnn2cccnc12
InChIKey: ASSXFIFEAODMQG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human recombinant full length N-terminal His6-tagged IRAK1 (Argl94 to Ser712 residues) expressed in insect cells using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 60 mins by fluorescence polarisation assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 458.53, ALogP 2.75, HBA 9, HBD 1, PSA 100.78, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(C(F)(F)F)c1
InChIKey: QGNQAWYEZXHCTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.31, ALogP 4.57, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12
InChIKey: OAWCHZSXBRYHKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Induction of HIV1 His/FLAG-tagged integrase hyper-multimerization expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: EC50 < 1790 nM (pChEMBL 5.747000217437744)
Descriptors: MW 547.66, ALogP 7.08, HBA 6, HBD 1, PSA 86.47, QED 0.23
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C
InChIKey: TZTDCVKRTKKHKS-ZCBIBPQVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 791.91, ALogP -4.01, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): Nc1c(C(=O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3
InChIKey: JSAZNWXBOHKCEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.53, ALogP 2.7, HBA 8, HBD 1, PSA 90.57, QED 0.61
Compound (SMILES): CNC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: QXUQZMDJJGCZDT-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 397.46, ALogP 2.73, HBA 7, HBD 3, PSA 113.08, QED 0.59
Compound (SMILES): CO[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIKey: HFCBZJVALDTJOW-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells in presence of PFO by IFN reporter gene assay
Measurement: EC50 <= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 688.44, ALogP -1.69, HBA 20, HBD 6, PSA 318.65, QED 0.13
Compound (SMILES): CC1OC2(CCN(CCc3ccc(F)cc3)CC2)CN(c2ccccc2)C1=O
InChIKey: APZHXGIRWMPKDR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1ccccn1
InChIKey: YIUDIFPFHAOQNN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 231.3, ALogP 2.39, HBA 3, HBD 0, PSA 45.56, QED 0.74
Compound (SMILES): C/C(=C1/c2ccc(Cc3c(C4CC4)nc4cc(Cl)ccn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIKey: WCVHNSAVEPWGCQ-CVKSISIWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human MKN45 cells assessed as induction of cell aggregation incubated for 5 days by Hoechst 33342 staining based IN cell analyzer method
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.97, ALogP 6.14, HBA 6, HBD 1, PSA 85.42, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1
InChIKey: YABXUEPTYIOIEG-WJDWOHSUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 449.78 nM (pChEMBL 6.349999904632568)
Descriptors: MW 368.41, ALogP 3.37, HBA 5, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(NCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: GGNQLDGHZXOOSQ-SAPNQHFASA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human MCF7 cells assessed as decrease in NAD production after 24 hrs by NAD/NADH Glo assay
Measurement: IC50 = 0.155 nM (pChEMBL 9.8100004196167)
Descriptors: MW 523.73, ALogP 6.43, HBA 4, HBD 3, PSA 73.05, QED 0.12
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cccnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: SSHLZMDEQQUFCQ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human recombinant GST-tagged DDR1 (440 to 876 residues) expressed in baculovirus infected Sf9 insect cells using fluorescein-poly GAT as substrate preincubated for 1 hr measured after 1 hr in presence of ATP by TR-FRET LanthaScreen assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 509.58, ALogP 4.66, HBA 5, HBD 1, PSA 51.71, QED 0.54
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N(C)S(C)(=O)=O)c2cn[nH]c2c1
InChIKey: KAOAFTNEHBACSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human His-tagged JAK2 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.41, ALogP 3.03, HBA 4, HBD 2, PSA 86.29, QED 0.75
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccc(Cl)cc3)no2)C1
InChIKey: FGYYZBAALBWINK-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 316.75, ALogP 2.28, HBA 5, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)C1CCOCC1
InChIKey: YKRXSAOWHZYRRL-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 376.46, ALogP 3.62, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccsc1
InChIKey: FANNOBCKHRYEOQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 205.28, ALogP 2.73, HBA 3, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCCO)=C(c2ccccc2)c2ccccc2)cc1
InChIKey: UAZKUHQJWPGNSK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human full-length ERbeta expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.55, ALogP 5.21, HBA 3, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): CCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: DCLMAZOHJZIQAQ-JCNLHEQBSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 438.59, ALogP 2.24, HBA 6, HBD 2, PSA 104.54, QED 0.65
Compound (SMILES): CCN(CC)C(=S)Oc1ccc(C(=O)Nc2cccc3ccccc23)cc1
InChIKey: GREQUCSPWQUZPQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of GluN2D receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.5, ALogP 5.1, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COCCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1
InChIKey: AGKAPYSFKVNSOT-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 141.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 570.5, ALogP 4.42, HBA 8, HBD 1, PSA 116.59, QED 0.3
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccc(C(=O)O)cc1
InChIKey: JUNPTJLZTSNUAM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 245.23, ALogP 1.55, HBA 4, HBD 2, PSA 79.53, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cccc(Cl)c2)s1
InChIKey: YRMRPWLAKLYLHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.27, ALogP 6.37, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)OC2)cc1
InChIKey: QIBINRXSNISEHN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.5, ALogP 4.22, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): Nc1ncc(N2CCN(c3ccccc3-c3ccccc3)CC2)c(N)n1
InChIKey: YWYMUWNXZFMLTG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 346.44, ALogP 2.63, HBA 6, HBD 2, PSA 84.3, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CCc2ncc(CC(C)(C)C)[nH]2)cc1
InChIKey: BVROWLWFKAJGAB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 376.5, ALogP 5.24, HBA 3, HBD 1, PSA 54.98, QED 0.6
Compound (SMILES): CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1
InChIKey: SXWMIXPJPNCXQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by HTRF analysis
Measurement: IC50 = 9.378 nM (pChEMBL 8.029999732971191)
Descriptors: MW 521.42, ALogP 5.12, HBA 7, HBD 3, PSA 95.17, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)c3ccccc32)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XMPHAZGYKQFHDI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 457.42, ALogP 2.55, HBA 7, HBD 1, PSA 91.53, QED 0.51
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1
InChIKey: NURQFGFJWUREMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2)CC1
InChIKey: NKGJGVYTQADDEB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 414.47, ALogP 2.14, HBA 6, HBD 1, PSA 107.67, QED 0.71
Compound (SMILES): CCOc1cccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc12
InChIKey: ACPZWFXITZCSCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 311.29, ALogP 3.77, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1ccc(Cl)c(Br)c1
InChIKey: WKTVEPAXEKXDKZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human TEV cleavage site-linked CCR5 expressed in human U2OS cells harboring beta-lactamase reporter gene assessed as inhibition of CCL3-induced beta-arrestin recruitment incubated for 30 mins followed by CCL3 stimulation and measured after 16 hrs by Tango assay
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 396.68, ALogP 3.13, HBA 5, HBD 2, PSA 89.07, QED 0.71
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: BIGIOGZXGNXUFF-GVUKDKGQSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 685.52, ALogP 3.45, HBA 7, HBD 6, PSA 203.99, QED 0.11
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1CC2OC3
InChIKey: XCVWKCGUFCXDHN-VSUHRXMYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.44, ALogP 4.76, HBA 3, HBD 2, PSA 49.69, QED 0.73
Compound (SMILES): O=c1cc(CNc2ccccc2)occ1O
InChIKey: BZBHVNAKHRUCLG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.22, ALogP 1.96, HBA 4, HBD 2, PSA 62.47, QED 0.82
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCCC(F)(F)F)cn3)cc(F)c1F)N=C(N)S2
InChIKey: PXXKPAMPVRIFRU-IWMITWMQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 531.51, ALogP 4.02, HBA 8, HBD 2, PSA 111.72, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(F)c(Br)c2)n(C)c1=O
InChIKey: GGVSEHBIFYLRCF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.29, ALogP 2.14, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1)c1c(Cl)cccc1Cl
InChIKey: VXKDMIZVLVJLMS-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced IL-6 production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.34, ALogP 5.74, HBA 4, HBD 3, PSA 82.94, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: ALKKWBPMCDDKKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild-type partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system by kinomescan assay
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 901.44, ALogP 5.89, HBA 13, HBD 3, PSA 184.63, QED 0.06
Compound (SMILES): COCCC(C(=O)OC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: VQJXXDXNXKWSDD-ADRQNKRLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 831.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 521.04, ALogP 3.98, HBA 7, HBD 1, PSA 103.7, QED 0.43
Compound (SMILES): Cc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC/C=C/CN)[C@@H]2NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: GEBDBNBQOSHILQ-OVVUVABUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 511.64, ALogP 2.27, HBA 7, HBD 5, PSA 129.83, QED 0.26
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: WEMWEQGYQWENGE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.142 nM (pChEMBL 9.850000381469727)
Descriptors: MW 439, ALogP 4.72, HBA 3, HBD 2, PSA 51.37, QED 0.5
Compound (SMILES): COC[C@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CC[C@H](OC)C4=O)c(C=O)nc32)ncc1C#N
InChIKey: MJQKRDMYSNDTKT-AOMKIAJQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.58, ALogP 2.34, HBA 9, HBD 2, PSA 149.78, QED 0.47
Compound (SMILES): CCC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1
InChIKey: ZXTYIIDDTFQCGV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of human PRMT6 using [3H]SAM as donor and [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.41, ALogP 2.42, HBA 3, HBD 3, PSA 74.15, QED 0.73
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccc(-c2ccccc2)cc1
InChIKey: WOZUTMVBBZQCAD-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.32, ALogP 3.52, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): NCCCCS(=O)(=O)N1CCC(NC(=O)c2cc(C3CC3)on2)CC1
InChIKey: VAKOZGNOZBFUMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.48, ALogP 0.81, HBA 6, HBD 2, PSA 118.53, QED 0.65
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)c2c(=O)[nH]1
InChIKey: DCQTYKQXUDEDCB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 403.4, ALogP 2.37, HBA 5, HBD 5, PSA 153.96, QED 0.34
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(F)c1
InChIKey: RIJLGAAFADNAOV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 217.24, ALogP 2.81, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): NC(=O)C[C@H]1CNc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: IMTXAMMYSYUYSB-LBPRGKRZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 400.82, ALogP 1.99, HBA 5, HBD 3, PSA 113.76, QED 0.73
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2cccc(Br)c2)c(=O)n1-c1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1
InChIKey: MEJIZAOYTQIGPW-VMTVTTGYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 639.31, ALogP 3.78, HBA 8, HBD 2, PSA 122.74, QED 0.23
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)NC3CCCC3)c2)cnn1
InChIKey: FGIHJNWTWCXSLO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTRF assay
Measurement: IC50 = 3942 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.44, ALogP 2.98, HBA 4, HBD 1, PSA 71.95, QED 0.93
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)cn5)cc4)c12)COC3
InChIKey: PNABENBGOCOVDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 454.41, ALogP 3.63, HBA 7, HBD 2, PSA 107.95, QED 0.49
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cccnc3)c(Cc3ccccc3)c1COC2
InChIKey: KHDSTVQDUUSMAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 398.49, ALogP 4.05, HBA 6, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: REQVCWPJYIFHDH-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 663.64, ALogP 5.57, HBA 7, HBD 1, PSA 76.5, QED 0.25
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2
InChIKey: PKOBZFUYVLILIU-DBVUQKKJSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.4, ALogP 2.85, HBA 4, HBD 2, PSA 81.14, QED 0.75
Compound (SMILES): Cl.NC[C@@H]1C[C@@]1(F)c1cccc(Cl)c1
InChIKey: KVNKDSQPWALVKE-KXNXZCPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 199.66, ALogP 2.48, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3cccc(C#N)c3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DZTUTYHPEYKQLU-QNGWXLTQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Mcl1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 854.72, ALogP 7.09, HBA 11, HBD 2, PSA 199.73, QED 0.08
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CCC5)sc4c3)cc2)CC1
InChIKey: KDXNZYNRYYPCDU-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of hepatic lipase (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 530.65, ALogP 2.74, HBA 7, HBD 2, PSA 118.43, QED 0.49
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCNCC3)c(Cc3ccccc3)c1COC2
InChIKey: YRORXRMHHAQYFT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.54, ALogP 3.61, HBA 6, HBD 1, PSA 51.97, QED 0.66
Compound (SMILES): COC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: QCFZBCARLHWRGF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.33, ALogP 2.53, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CCOc1ccc(-c2ccc(OCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: ZHYXWFVOLSJOIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 11440 nM (pChEMBL 4.940000057220459)
Descriptors: MW 607.56, ALogP 6.45, HBA 7, HBD 1, PSA 95.58, QED 0.18
Compound (SMILES): COc1cc(OC)cc(C(SCC(=O)NO)P(=O)(O)O)c1
InChIKey: XGGBDHVHUYHYBD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.29, ALogP 1.12, HBA 6, HBD 4, PSA 125.32, QED 0.33
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCCN4CCOCC4)cc(F)c13)[nH]c2=O
InChIKey: DGBBDMXUPJSMJV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.61, ALogP 1.52, HBA 8, HBD 1, PSA 94.24, QED 0.63
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: KFHMOTKSCQJKEO-OZNWQLNKSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 912.06, ALogP -2.16, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Br)cc2)cc1)NO
InChIKey: IKVGYSSTVXNKDM-VGOFMYFVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 423.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 547.41, ALogP 4.43, HBA 4, HBD 5, PSA 123.32, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCOCC1
InChIKey: GAZCOMNGUPVQQV-XFEDHCIASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 878.98, ALogP 5.55, HBA 12, HBD 4, PSA 211.56, QED 0.15
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)c1
InChIKey: CEBLKRFUASWWLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.59, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccs1
InChIKey: KTVQVSAMJMCKHX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N(C)C2CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FILSCQRSSFLQMS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.52, ALogP 1.38, HBA 7, HBD 1, PSA 108.6, QED 0.65
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CC(O)C2)c1-c1ccccc1
InChIKey: MJMOCBPSVCEKPI-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in Hi5 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.51, ALogP 3.27, HBA 8, HBD 3, PSA 141.05, QED 0.39
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@]3(C)CCCN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: VSIAVHXUYVVNIW-CKUXDGONSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using biotin-STK-substrate 2 as substrate preincubated with enzyme for 5 mins followed by ATP addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 315.4, ALogP 2.28, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): Cc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: PEMDUUPRWVAMBW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 323.78, ALogP 3.97, HBA 3, HBD 2, PSA 68.68, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(F)(F)F
InChIKey: LKIVYRDLBPCISY-QUFBTCJSSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 834.8, ALogP 5.04, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): COc1ccc(-c2cc3ccc(OC)cc3nc2Nc2ccc(NC(=O)CN3CCN(C)CC3)cc2)cc1
InChIKey: TXUGJFWPQZBFCE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.63, ALogP 4.85, HBA 7, HBD 2, PSA 78.96, QED 0.35
Compound (SMILES): CCCc1nc(C)c2c(C)nc3scnc3n12
InChIKey: AJAZAZULCQZVTJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 246.34, ALogP 2.91, HBA 5, HBD 0, PSA 43.08, QED 0.7
Compound (SMILES): O=C(C/C=C/CC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: RASPHMZISLFWFJ-OWOJBTEDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 406.01
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1csc(-c2ccccc2)c1
InChIKey: QBAIWNFMSBLJKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.82, ALogP 5.71, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3ccccc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: FWKRCZKMCJOFNG-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000156b DDR1
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 508.59, ALogP 5.27, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): Cc1cccc(C#C/C=C2\CCN(C(=O)c3ccco3)C2)n1
InChIKey: FDPGHEVSEKMCDQ-GIDUJCDVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 292.34, ALogP 2.81, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3cc(CN(C)C)nn3)ccc2Br)C1
InChIKey: DGTDXONZRQOLRR-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.41, ALogP 1.77, HBA 7, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): C[C@H](CNC(=O)c1sc2ncc(F)cc2c1N)c1cc(F)c(N2CC3CCC(C2)N3)cc1F
InChIKey: VJOCGQNHTIPWPR-LMWSTFAQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.54, ALogP 3.77, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIKey: WSQKHXZSFHRPGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 144.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 585.7, ALogP 7.36, HBA 9, HBD 0, PSA 109.59, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SRFNLHTYRMXCIP-INEZPIIVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.2138 nM (pChEMBL 9.670000076293945)
Descriptors: MW 1794.12
Compound (SMILES): CCCCCCN(C)CCc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
InChIKey: MZLRXFKOAWCNNY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of full-length human N-terminal FLAG/His-tagged KDM5C (2 to 1560 residues) expressed in baculovirus infected Sf9 insect cells using H3(1-21)K4(Me3)-GGK(Biotin)/2-OG as substrate measured after 1 hr by Alphalisa assay
Measurement: IC50 = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 419.57, ALogP 4.74, HBA 5, HBD 1, PSA 77.19, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIKey: BBACDMDIGLLXBW-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.39, ALogP 4.63, HBA 4, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C
InChIKey: GQDSDPKIRQFELH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in BAF3 cells by fluorimetry analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 571.78, ALogP 2.76, HBA 9, HBD 4, PSA 127.38, QED 0.16
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)s1
InChIKey: OBFIVBRBZDZKFE-BUVRLJJBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.4, ALogP 2.7, HBA 8, HBD 2, PSA 136.63, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SAICHWHCFQOCAR-TUHZMCCPSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding affinity to GLUT1 in human A549 cells assessed as cytotoxicity by measuring reduction in cell viability measured after 24 hrs by CCK8 assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 3261.82
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: HUEIOZOSEXCRNL-DAQNBYSMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 458.57, ALogP 3.3, HBA 8, HBD 4, PSA 122.11, QED 0.34
Compound (SMILES): C#CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: IZULIUXQTWYLCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 492.46, ALogP 3.04, HBA 4, HBD 2, PSA 85.51, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: HOFSTOLMZBTTAX-TZRRMPRUSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 646.69, ALogP 3.02, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(SC2CCCCC2)cc1Cl
InChIKey: RKWDVSIOPVQNEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.86, ALogP 3.11, HBA 4, HBD 2, PSA 97.46, QED 0.87