lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(C(F)(F)F)c1
InChIKey: TWYNUYIAZBTJDJ-QAQDUYKDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 601.71, ALogP 5.62, HBA 6, HBD 3, PSA 125.46, QED 0.36
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from recombinant human muscarinic M2 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3)nn2)cnc1C(=O)NCC(=O)O
InChIKey: PKYCSSHCCYRTHQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3086 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.37, ALogP 1.21, HBA 7, HBD 2, PSA 119.23, QED 0.64
Compound (SMILES): Cc1cccc(Cl)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: NCMOEUQYAGPBBV-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 522.05, ALogP 3.15, HBA 6, HBD 2, PSA 94.86, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NCC(/C=C/c2ccccc2)OC(=O)c2ccc(C)cc2)cc1
InChIKey: NMLNOCRVDNGMIM-SFQUDFHCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 399.49, ALogP 4.97, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): Cc1cccc(CC(=O)N2N=C(c3cccc(C)c3)CC2(O)C(F)(F)F)c1
InChIKey: XNZIOSQBIWPROZ-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.38, ALogP 3.73, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): CC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1NC1CCCC1
InChIKey: WWEBZVNOBCYIRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.51, HBA 4, HBD 2, PSA 66.91, QED 0.79
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(C(F)F)c1Cl
InChIKey: WSERDBMTQCXVFU-WKILWMFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 604.14, ALogP 5.8, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCCOCc2ccc(C#N)cc2)n1-c1ccc(F)cc1
InChIKey: XARPKFMFPARBTC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 540.49, ALogP 7.82, HBA 5, HBD 0, PSA 50.84, QED 0.16
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCC6)CC3)c2c1
InChIKey: CCBFOQGVIFFPHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 464.62, ALogP 4.8, HBA 5, HBD 2, PSA 84.97, QED 0.4
Compound (SMILES): N#Cc1cccnc1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: ANBNOJMYLJLOKF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.8, ALogP 3.6, HBA 4, HBD 1, PSA 69.02, QED 0.91
Compound (SMILES): COc1cccc2nc(NC(=O)c3ccccc3)[nH]c12
InChIKey: BGIDHGATBXOVLU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CC1=C(CSC(=S)N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: STAFOGVMELKGRI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of recombinant human N-terminal His-tagged PKL expressed in Escherichia coli preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 345.49, ALogP 3.89, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): O=C(NCc1cn(Cc2ccc(Cl)cc2)nn1)N[C@H](C(=O)NO)c1ccccc1
InChIKey: LWAYAHCMCSNRNV-KRWDZBQOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.85, ALogP 2.03, HBA 6, HBD 4, PSA 121.17, QED 0.35
Compound (SMILES): CN(C)CCCNc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: BKLXEFIQIATWPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 439.49, ALogP 5.67, HBA 4, HBD 2, PSA 56.84, QED 0.36
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2C)c2ccc(OC)cc2C)cc1
InChIKey: MYCVXSNMMSWHHG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 533.67, ALogP 5.43, HBA 6, HBD 1, PSA 77.46, QED 0.33
Compound (SMILES): Cc1cccc(C2=NN(C(=O)Cc3ccccc3)C(O)(C(F)(F)F)C2)c1
InChIKey: MRJOVZJZXDYQFT-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 362.35, ALogP 3.43, HBA 3, HBD 1, PSA 52.9, QED 0.91
Compound (SMILES): COc1cc(OC)c2c(c1C(C)=O)OC(C)(C)[C@@H](O)[C@H]2O
InChIKey: FNBRRJMBTVMTJT-JSGCOSHPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 296.32, ALogP 1.47, HBA 6, HBD 2, PSA 85.22, QED 0.82
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1Cl)c(O)c2=O
InChIKey: RWCACWKLMSUOFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.79, ALogP 1.94, HBA 6, HBD 2, PSA 93.45, QED 0.85
Compound (SMILES): Cc1c(OCCN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: PSLDQEIGOZTJMS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.55, ALogP 4.02, HBA 5, HBD 2, PSA 93.47, QED 0.44
Compound (SMILES): CC(C)COc1ncc(-c2ccc(-c3nnc(S(=O)(=O)C4CCC4)[nH]3)cc2F)cc1Cl
InChIKey: GMTNOKLYWUIFIK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.95, ALogP 4.69, HBA 6, HBD 1, PSA 97.83, QED 0.54
Compound (SMILES): NC(=O)CCc1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
InChIKey: FJLRBWPMBPSWOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 387.49, ALogP 4.5, HBA 4, HBD 2, PSA 89.59, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccccc4)nc32)c1
InChIKey: BERVEUDGOSUAAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 414.43, ALogP 2.35, HBA 8, HBD 2, PSA 110.91, QED 0.49
Compound (SMILES): CCOc1cccc(-c2nc(SC(C(N)=O)c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[nH]c(=O)c2C#N)c1
InChIKey: NVNIUTYVWHJVQJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 534.58, ALogP 4.06, HBA 10, HBD 2, PSA 177.89, QED 0.14
Compound (SMILES): CCc1c(-c2ccc3c(cnn3C)c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: LYXWGAYLUFGHSW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length native C-terminal USP7 (unknown origin) using Ub-Rho110 as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 63300 nM (pChEMBL 4.198999881744385)
Descriptors: MW 344.42, ALogP 4.15, HBA 5, HBD 2, PSA 76.96, QED 0.59
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@@H]1CCOC1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: JZRNQBMXNUPUOO-YFNKSVMNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 547.67, ALogP 1.53, HBA 8, HBD 3, PSA 126.43, QED 0.34
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@H](O)C2
InChIKey: AJCNEVLJSPWGPZ-NSHDSACASA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 239.28, ALogP 1.65, HBA 4, HBD 1, PSA 61.84, QED 0.82
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(C#N)c4)c3c2)n1
InChIKey: BEGMGTVTJSZGTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 382.47, ALogP 4.14, HBA 5, HBD 2, PSA 80.63, QED 0.52
Compound (SMILES): O=C1c2ccnc(Nc3ccc(Cl)c(Cl)c3)c2CCCN1CCCN1CCC2(C=Cc3ccccc32)CC1
InChIKey: VDCAMWBRLTYSEZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 547.53, ALogP 6.97, HBA 4, HBD 1, PSA 48.47, QED 0.36
Compound (SMILES): CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([As]4SCCS4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc([As]3SCCS3)cc21
InChIKey: UDHHTMYURAAYGN-UHFFFAOYSA-O
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of allosterically sensitized His6-tagged human PTP1B catalytic domain P87C/A122C mutant using pNPP as substrate incubated for 90 mins by quenched phosphatase activity assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 934.01
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: CSUBRHWUDSGMKY-QOIMHMMJSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 696.92, ALogP 4.93, HBA 7, HBD 5, PSA 155.31, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(O)/C=C/c2ccccc2)cc1
InChIKey: OPNVDOFPMXGQCL-MDZDMXLPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 317.41, ALogP 2.35, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccc(C#N)cc2)c1
InChIKey: OWXMUUJUCRBJRG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.35, ALogP 3.62, HBA 5, HBD 2, PSA 90.28, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2cccc(C(F)(F)F)c2)CC1(O)C(F)(F)F
InChIKey: UZJKBRDHMDQLOY-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 416.32, ALogP 4.14, HBA 3, HBD 1, PSA 52.9, QED 0.77
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCCc2ccccc21)C1CCCC1
InChIKey: ONCKPTUZGQSPFY-ATIRDNPNSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to biotin labeled recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells by biolayer interferometry analysis
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 695.33, ALogP 4.87, HBA 7, HBD 5, PSA 155.31, QED 0.14
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)c1
InChIKey: RCUFXHNFIBRDCK-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.94, ALogP 3.87, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): S=C(NCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: SONOIFBDDFSBMQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 502.84, ALogP 5.41, HBA 2, HBD 4, PSA 48.12, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)Nc1ccccc1)B(O)O
InChIKey: MXGZQRIBDLVFGX-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.26
Compound (SMILES): C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: FJAOGFGHTPYADT-SFHVURJKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human 1321N1 cells assessed as inhibition of trypsin-induced intracellular calcium flux pretreated for 60 mins followed by trypsin addition by Fluo-8 NW dye based FLIPR assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 571.48, ALogP 7.46, HBA 6, HBD 1, PSA 89.17, QED 0.27
Compound (SMILES): C[C@@]1(C(=O)O[C@@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-VWNXMTODSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccccc3)nn2)cc1O
InChIKey: GNYHLKQXSHLPDU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 853.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 353.34, ALogP 0.91, HBA 7, HBD 3, PSA 130.23, QED 0.6
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)C1CCN(c2ncccc2Cl)CC1
InChIKey: MWGUQKCGKFUPHW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.29, ALogP 3.22, HBA 7, HBD 1, PSA 88.83, QED 0.7
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIKey: AGYZHWLVQUIXGN-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.35, ALogP 2.64, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): Oc1cccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1
InChIKey: HUYNGTVVAAVNJO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 551.43, ALogP 8.56, HBA 4, HBD 3, PSA 90.73, QED 0.2
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3ccccc3c2)C1
InChIKey: GKQJPKKIDUHXHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 325.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(Cl)cc4)cccn3n1)C2
InChIKey: FQFIYJTUQGASOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): Cc1ccc(C)c(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)c1
InChIKey: FTEFWKWWPUHYIB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using substrate pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 340.4, ALogP 4.57, HBA 5, HBD 3, PSA 82.45, QED 0.61
Compound (SMILES): CO/N=C1\CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: VJSJQQNZCOIINF-BCPRUYEDSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.54, ALogP 3.31, HBA 6, HBD 1, PSA 83.87, QED 0.79
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(C)sc3n2)c1
InChIKey: IFUSHKGAHYCHIQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 301.38, ALogP 2.6, HBA 7, HBD 2, PSA 85.95, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2[N+](=O)[O-])nn1)C(=O)NO
InChIKey: FHFDLSKSBOIPSI-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 405.42, ALogP 0.95, HBA 8, HBD 4, PSA 164.31, QED 0.27
Compound (SMILES): COc1ccccc1CNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: HVZPCGTUZWSNSB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 405.45, ALogP 3.48, HBA 6, HBD 2, PSA 80.93, QED 0.44
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)(C)O)C2)nc2ccccc21
InChIKey: BWXJQSHHZGLMLF-UXHICEINSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 444.62, ALogP 3.31, HBA 6, HBD 2, PSA 79.62, QED 0.55
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S
InChIKey: DOMOTUMTOUMEGU-WTKPLQERSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.78, ALogP 2.76, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCc1ccnc(N)c1
InChIKey: KJRZHLPJIUSKOW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 440.57, ALogP 3.18, HBA 7, HBD 3, PSA 99.25, QED 0.33
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(N2CCOCC2)nn1
InChIKey: WJMHQAPBFNERMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 1.38, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCC1CCNCC1
InChIKey: IDDHMCIGVNIEHD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 445.63, ALogP 3.74, HBA 6, HBD 3, PSA 72.37, QED 0.36
Compound (SMILES): Brc1ccc2oc(C3=Nc4ccccc4SC(c4cccc5ccccc45)C3)cc2c1
InChIKey: IAZZETSMNRLLIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 484.42, ALogP 8.71, HBA 3, HBD 0, PSA 25.5, QED 0.25
Compound (SMILES): N#Cc1c(-c2cccc(C(F)(F)F)c2)nc(SC(C(N)=O)c2nc(-c3ccccc3)cs2)[nH]c1=O
InChIKey: CNHGBJBJMTXFDT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by SPR method
Measurement: Kd = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 513.53, ALogP 4.77, HBA 7, HBD 2, PSA 125.52, QED 0.28
Compound (SMILES): Cc1cc(-c2nccnc2N)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VDRQLLHYWSMVRB-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 308.38, ALogP 2.79, HBA 4, HBD 1, PSA 72.11, QED 0.95
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4OC(F)(F)F)cc23)cc1C1CCCC1
InChIKey: PRFCIHAKKXSLQM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.48, ALogP 6.55, HBA 3, HBD 2, PSA 81, QED 0.35
Compound (SMILES): CCOc1cncc(-c2ccc3[nH]cc(-c4ccccc4)c3c2)n1
InChIKey: MZNGTWBZXZXJGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.69, HBA 3, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(S(=O)(=O)CCOCc3ccc(C#N)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: BLMCHCHDAFVPCE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 563.65, ALogP 5.22, HBA 8, HBD 0, PSA 103.44, QED 0.23
Compound (SMILES): COc1cc(N2CCOc3ncnc(N)c3C2=O)cc(C)c1C#CC(C)(C)CC(=O)O
InChIKey: FYJMEFWPBVRYGB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.46, ALogP 2.27, HBA 7, HBD 2, PSA 127.87, QED 0.72
Compound (SMILES): C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 5754 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): COc1cc(-c2ccc3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIKey: PREYTWHWBHWPFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.42, ALogP 3.82, HBA 7, HBD 0, PSA 82.37, QED 0.59
Compound (SMILES): Cl.Cl.O=C(Nc1ccc2[nH]cnc2c1)c1ccc(-c2ccccc2)c(CN2CCCCC2)c1
InChIKey: DTJBCUGGGKMHHR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 410.52, ALogP 5.47, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COC(CF)(CF)C(N)=N2)c1
InChIKey: YUZSDWFHQCTBLU-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.4, ALogP 3.18, HBA 6, HBD 2, PSA 113.39, QED 0.63
Compound (SMILES): Nc1cc(-c2ccco2)cn2cc(-c3ccccc3)nc12
InChIKey: KXYJXRWHASLEJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 275.31, ALogP 3.84, HBA 4, HBD 1, PSA 56.46, QED 0.6
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: RJZYWNMGEDTFNH-PZUNEJSGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.68, ALogP 1.38, HBA 7, HBD 4, PSA 133.99, QED 0.29
Compound (SMILES): CC1=C(CSC(=S)N2CCOCC2)C(=O)c2ccccc2C1=O
InChIKey: NRCXXWJYYRXCDA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 347.46, ALogP 2.73, HBA 5, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): COc1cccc(C)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: ABJZCHGWVYJBBG-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 517.63, ALogP 2.51, HBA 7, HBD 2, PSA 104.09, QED 0.45
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCC(=O)O)C2
InChIKey: UHJPQBIXCZEHMF-GFCCVEGCSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 297.31, ALogP 1.76, HBA 5, HBD 1, PSA 88.14, QED 0.93
Compound (SMILES): CN(C1CCN(CCCN2CCCc3c(ccnc3Nc3cc(Cl)cc(Cl)c3)C2=O)CC1)S(C)(=O)=O
InChIKey: LGTYSWPYKWQPQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 2971 nM (pChEMBL 5.53000020980835)
Descriptors: MW 554.54, ALogP 4.27, HBA 6, HBD 1, PSA 85.85, QED 0.53
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c1
InChIKey: DQHMGWBZTWCJAU-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.49, ALogP 4.11, HBA 4, HBD 1, PSA 40.63, QED 0.75
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: GGCDGPMTTKKELW-KJHBKDRRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.48, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): N#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: LEYMEDHZFBBEFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 62.43 nM (pChEMBL 7.210000038146973)
Descriptors: MW 492.63, ALogP 4.83, HBA 6, HBD 2, PSA 102.04, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccc(cc2)SC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NKSOIRAZKJHNSQ-SXXMFYQFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human liver vasopressin V1a receptor expressed in HEK293 cell membrane after 1 hr by scintillation counting method
Measurement: Ki = 1954 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1082.32
Compound (SMILES): Fc1cccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: JADLUAVTTXAKMU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 318.46, ALogP 4.33, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): Cl.O=C1/C(=C/c2ccncc2)Cc2cccc(O)c21
InChIKey: FVRMMNULISPFAO-MXZHIVQLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin)-induced adhesion of BCECF fluorescence-labeled human U937 cells to human HT-29 cells measured at 3 hrs post TNFalpha stimulation
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 237.26, ALogP 2.61, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: KJYQPXXHQUGBOU-UHFFFAOYSA-N
Target: Superoxide dismutase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DCQ3
Assay: Inhibition of Trypanosoma cruzi MHOM/Pe/2011/Arequipa DTU 5 epimastigotes Fe-SOD by UV-Visible spectrophotometric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.42, ALogP 3, HBA 6, HBD 0, PSA 75.92, QED 0.42
Compound (SMILES): O=C(Nc1nc2cccc(Cl)c2[nH]1)c1ccccc1
InChIKey: UYANATZTFXSNEV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(C(c2ccccc2)c2ccccc2)nn1)C(=O)NO
InChIKey: DETSZXRBPPVAMN-FQEVSTJZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 436.52, ALogP 2.64, HBA 6, HBD 4, PSA 121.17, QED 0.3
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VVZPRTIRPLMIAE-RQBKSZSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1081.33
Compound (SMILES): CC1(C(=O)N[C@H]2CCCC[C@@H]2O)CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: RGAAIXISKHZQJK-OYICLKKBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 446.55, ALogP 3.45, HBA 6, HBD 2, PSA 79.62, QED 0.63
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(OCC(=O)NCc2ccnc(N)c2)cc1
InChIKey: GCCVBSBWDMHOHE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 453.57, ALogP 2.24, HBA 7, HBD 4, PSA 119.12, QED 0.27
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CCOCC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIKey: SMRDECZOSNAYIO-HXUWFJFHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 511.63, ALogP 3.64, HBA 6, HBD 0, PSA 80.03, QED 0.52
Compound (SMILES): COC(=O)c1cc2c3ccccc3n(CCCCN(C)CCN(C)CCCCn3c4ccccc4c4cc(C(=O)OC)nc(C)c43)c2c(C)n1
InChIKey: FSZBJQRUTMNNMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 676.86, ALogP 7.01, HBA 10, HBD 0, PSA 94.72, QED 0.08
Compound (SMILES): Cc1nc2c(N)nc(Nc3ccccc3)nc2s1
InChIKey: JXMVGWKOLQYAPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 257.32, ALogP 2.72, HBA 6, HBD 2, PSA 76.72, QED 0.74
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(Cc3ccon3)CC2)n1
InChIKey: XPWHRQHBPRSUAW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of wild-type human CK1delta using PLSRTLpSVASLPGL as substrate incubated for 40 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 419.46, ALogP 3.55, HBA 8, HBD 1, PSA 98.89, QED 0.53
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N
InChIKey: OQGTXQHWYFERDW-ZDUSSCGKSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.35, ALogP 2, HBA 3, HBD 2, PSA 81.99, QED 0.82
Compound (SMILES): COc1cccc2cc(-c3csc(NC(=S)Nc4ccc(Cl)cc4)n3)c(=O)oc12
InChIKey: RNSZITFEDCYKMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 443.94, ALogP 5.39, HBA 6, HBD 2, PSA 76.39, QED 0.32
Compound (SMILES): S=C(NCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZANCSQLPJBFDPM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 516.87, ALogP 5.8, HBA 2, HBD 4, PSA 48.12, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN([C@H]2CCOC2)S(C)(=O)=O)cc1
InChIKey: ZFLFCWLBRWLIKP-MSLLRLGPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 611.78, ALogP 1.48, HBA 8, HBD 2, PSA 142.55, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: CVQUPYTWQBPRPT-LUNNINKWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of FITC-GPMQSpTPLNG-OH binding to Plk1 PBD (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 70.24 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1840.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)[C@H]2CCOC2)cc1OC
InChIKey: DCPRBPZATYJDTL-LOAGWBBBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 690.86, ALogP 1.39, HBA 10, HBD 2, PSA 147.18, QED 0.25