lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NCC3CC3(F)F)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: JSIARFQDVBMCLB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 491.35, ALogP 5.18, HBA 7, HBD 2, PSA 88.51, QED 0.46
Compound (SMILES): CNC(=O)NCC1CCc2ccc3ccc(OC)nc3c21
InChIKey: VJTRREVTRHLLRD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 285.35, ALogP 2.2, HBA 3, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1C
InChIKey: VKAHVKRLLVLHPN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal His/FLAG tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.54, ALogP 3.51, HBA 4, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: UPMMAODZPJOUJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.6, ALogP 3.98, HBA 5, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: UIXQJBAAWGMZKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 447.55, ALogP 5, HBA 4, HBD 0, PSA 49.58, QED 0.5
Compound (SMILES): COc1cc2c(N3CCN(C(=O)C(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: ZHGWBGBRXLNGSK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 484.65, ALogP 2.87, HBA 8, HBD 0, PSA 74.27, QED 0.5
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cncc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: WRRBNOCENGULOH-PHDIDXHHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 449.28, ALogP 4.07, HBA 7, HBD 2, PSA 88.51, QED 0.67
Compound (SMILES): Fc1cc(/C=C/c2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1
InChIKey: WZUNUNKEZOGQPB-OWOJBTEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.41, ALogP 6.12, HBA 2, HBD 0, PSA 25.78, QED 0.41
Compound (SMILES): O=C(CCCCCCC(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NO
InChIKey: RTMAXSBQQUOJCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 530.36, ALogP 2.59, HBA 9, HBD 6, PSA 174, QED 0.06
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(CCF)nn5)CC4)cccc3[nH]2)cc1
InChIKey: BGUUVUUXRHUBRU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 461.59, ALogP 4.41, HBA 6, HBD 1, PSA 65.87, QED 0.46
Compound (SMILES): COc1ccc(-n2c(C(=O)c3sc(Nc4ccccc4)nc3C)cnc2N)cc1
InChIKey: XIJBZUAPZQCRSL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human A3 receptor expressed in CHO cell membranes
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.48, ALogP 4.2, HBA 8, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): O=c1cc(Cc2ccc(-c3ccc(F)cc3F)cc2)[nH]c(=O)n1O
InChIKey: NVNBHSJLPJJBKW-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.29, ALogP 2.31, HBA 4, HBD 2, PSA 75.09, QED 0.72
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cccnc2c1O
InChIKey: LAZSBIFVGZNGPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Lineweaver Burk plot analysis
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.63, ALogP 3.82, HBA 5, HBD 1, PSA 59.91, QED 0.57
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DAHFRCCKERJNGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.53, ALogP 4.11, HBA 8, HBD 0, PSA 106.13, QED 0.16
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(S(N)(=O)=O)cccc45)cnn3c2)cc1
InChIKey: BKJSJLXWFRXVNO-KDURUIRLSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 512.64, ALogP 4.05, HBA 7, HBD 2, PSA 105.62, QED 0.38
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: YOVZXVZCWDBNQM-XBTDCMMSSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells assessed as reduction in cortisol level preincubated for 60 mins followed by 11-deoxy cortisol substrate addition and measured after 12 hrs by LC-MS method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 607.56, ALogP 4.29, HBA 8, HBD 0, PSA 86.13, QED 0.36
Compound (SMILES): C=C1C[C@H]2c3c(cc(CCCCC)cc3OS(=O)(=O)c3ccc(C)cc3)OC(C)(C)[C@@H]2CC1OO
InChIKey: SSTGRNSQXXIYRX-YOQGVNIDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 500.66, ALogP 6.57, HBA 6, HBD 1, PSA 82.06, QED 0.15
Compound (SMILES): CCOc1ccc(-c2cc(C3CC(C)(C)OC(C)(C)C3)nn2-c2ccccc2OC)cn1
InChIKey: INYZUZHSHNWUOZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) expressed in HEK293 cells at -80 mV holding membrane potential by automated patch clamp assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 435.57, ALogP 5.79, HBA 6, HBD 0, PSA 58.4, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1
InChIKey: BSKILDRWLGURMA-VFHOHQAYSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of AVPIAQKSEK-biotin from cIAP2 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.67, ALogP 2.31, HBA 7, HBD 3, PSA 141.59, QED 0.33
Compound (SMILES): Cc1nc(C)c(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1
InChIKey: FECLFIYAAPBRJM-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 434.54, ALogP 1.65, HBA 8, HBD 1, PSA 103.06, QED 0.66
Compound (SMILES): CCCCOc1cc(F)ccc1-c1c(-c2cc(-c3nn[nH]n3)ccn2)ncn1C
InChIKey: HWLLTDBRLRZLGC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 393.43, ALogP 3.65, HBA 7, HBD 1, PSA 94.4, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC
InChIKey: NULJNWINBNQZPW-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A (unknown origin) using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 418.52, ALogP 2.02, HBA 8, HBD 1, PSA 85.81, QED 0.51
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
InChIKey: SWCDVWZUGYTBHV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 911.02, ALogP 9.6, HBA 13, HBD 0, PSA 140.52, QED 0.06
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2Br)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1Br
InChIKey: LZAAEAPNMLXUHE-YEGVEROJSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 612.36, ALogP 7.68, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CSc1cccc(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1
InChIKey: ATZDENJYNKEIBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 728.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 353.43, ALogP 2.41, HBA 5, HBD 4, PSA 121.52, QED 0.5
Compound (SMILES): CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1
InChIKey: IPESYYFOXATSFJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 6439 nM (pChEMBL 5.190000057220459)
Descriptors: MW 497.62, ALogP 5.02, HBA 6, HBD 1, PSA 93.59, QED 0.37
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: QVABANWNMXGOAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.52, ALogP 4.13, HBA 2, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NC(=O)Nc3cccc(C(=O)O)c3)sc2C1
InChIKey: PDFDNMUSMQEBNF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant full length human His-tagged CK2alpha1 expressed in baculovirus expression system using ser/thr-11 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 537.6, ALogP 4.98, HBA 6, HBD 5, PSA 160.96, QED 0.27
Compound (SMILES): CCCCCCCCC(O)CCC(=O)[O-].[Na+]
InChIKey: ULCNFGLCDDEAFO-UHFFFAOYSA-M
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): O=c1ccc2c(C(CO)NCCc3ccc(O)cc3)ccc(O)c2[nH]1
InChIKey: NDRIGQZTNSODTO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.8, HBA 5, HBD 5, PSA 105.58, QED 0.47
Compound (SMILES): CCCCC(=N)NCCc1ccc2c(c1)C1C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C1N2
InChIKey: NAEJQOQXZGLLLS-UZUVYGGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS
Measurement: Ki = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 542.72, ALogP 4.44, HBA 6, HBD 5, PSA 100.84, QED 0.25
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1
InChIKey: PRXXYMVLYKJITB-IZZDOVSWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.52, ALogP 3.36, HBA 7, HBD 2, PSA 112.01, QED 0.35
Compound (SMILES): CCNC1=NC(C(F)(F)F)C(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)S1
InChIKey: DBUACKSDVHYFNR-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 450.43, ALogP 3.2, HBA 6, HBD 2, PSA 78.76, QED 0.69
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: HQFDVEZTZCFDQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 422.58, ALogP 3.86, HBA 6, HBD 1, PSA 75.94, QED 0.79
Compound (SMILES): COc1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1F
InChIKey: TXLXRFMNSKJPLV-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.36, ALogP 2.93, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccc3c(c2)OCO3)c(O)c([N+](=O)[O-])c1
InChIKey: ORVNHJJKEJHGBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.34, ALogP 1.32, HBA 8, HBD 4, PSA 183.12, QED 0.34
Compound (SMILES): Clc1ccc2c(n1)OC13CCC1NCC23
InChIKey: CRXFCGUGNWJSEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha3beta4 nAChR by cell-based rubidium flux assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: AVQSWYGMSSNQGT-QVJUSLJMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 4064.54
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccncc1)CC2
InChIKey: HWKLICWHSIHCJT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D4 receptor expressed in HEK cell membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.44, ALogP 2.36, HBA 5, HBD 2, PSA 74.69, QED 0.75
Compound (SMILES): FC(F)(F)c1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: DVSWCXBLPJUQDT-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.37, ALogP 3.99, HBA 5, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: VODYWRFVVQVYTG-KCPYNUOSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 497.68, ALogP 4.69, HBA 7, HBD 3, PSA 84.87, QED 0.37
Compound (SMILES): NC(=O)c1cnc2c(NC3CC3)cc(NC3CCCCC3)nn12
InChIKey: LWGWNDZZYKEIAA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 314.39, ALogP 2.15, HBA 6, HBD 3, PSA 97.34, QED 0.79
Compound (SMILES): O=C(c1cscn1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: HSLRZRADDCJIKN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 513.45, ALogP 5, HBA 7, HBD 0, PSA 66.63, QED 0.38
Compound (SMILES): Cc1nn(C(=O)c2ccncc2)c(C)c1Cl
InChIKey: YCKMMEWZFSKOHG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 235.67, ALogP 2.24, HBA 4, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: GGTRLVCBBDICME-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 833.94, ALogP 9.23, HBA 12, HBD 0, PSA 137.28, QED 0.06
Compound (SMILES): CCN(CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1
InChIKey: ZDBZMDPOTIZOER-PTGBLXJZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 49390 nM (pChEMBL 4.309999942779541)
Descriptors: MW 413.52, ALogP 5.25, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): COc1cc(C)c(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: ISQMWFHRVJFAEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human ASK1 expressed in HEK293/AP1-Luc cells assessed as reduction in p38 phosphorylation after 18 hrs by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.49, ALogP 2.14, HBA 8, HBD 2, PSA 142.09, QED 0.61
Compound (SMILES): N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6c(Cl)ccc7nc(NC(=N)N)ncc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
InChIKey: ZDRLIPKWQVVDCP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1416.52
Compound (SMILES): Cc1ccc(C(=O)n2cc(C#N)c3cccnc32)cc1
InChIKey: AASRKDZHAKQSQA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 261.28, ALogP 2.9, HBA 4, HBD 0, PSA 58.68, QED 0.68
Compound (SMILES): Cn1cc(-c2cnc(OCC3CC3)c(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: KYKNUVNUVQMZFY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holding potential measured after 600 secs by patch clamp method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.96, ALogP 3.9, HBA 6, HBD 1, PSA 90.29, QED 0.58
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc3c(c2)CCO3)S1
InChIKey: GRHRWVRWLAIBGN-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human recombinant full length N-terminal GST-tagged DYRK1B expressed in baculovirus expression system using DYRKtide-F as substrate after 1 hr by electrophoretic analysis
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 246.29, ALogP 1.76, HBA 4, HBD 2, PSA 62.18, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
InChIKey: YDKSMTZVBRGHKI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 118.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 777.83, ALogP 8.1, HBA 12, HBD 0, PSA 137.28, QED 0.08
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2ccccc2I)[C@H]1c1ccccc1
InChIKey: ABZLPONEGJOVGF-CMOCDZPBSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 498.32, ALogP 5.09, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(-c2ccnc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: BAHJVQDALFYMEG-IUCAKERBSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.33, ALogP 4.85, HBA 7, HBD 2, PSA 88.51, QED 0.55
Compound (SMILES): C#Cc1cccc(Nc2c(N)oc3c(CC)nccc23)c1
InChIKey: OPYJXKRASCQKDK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 277.33, ALogP 3.7, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)S1
InChIKey: JEFVYQYZCAVNTP-ZDUSSCGKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Binding affinity to N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry method
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 277.35, ALogP 1.86, HBA 4, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: LIRWJKQRVLNGHR-PTRWISQFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells transfected with pGL3-IL2 pro 43 plasmid assessed as suppression of IL-2 production after 14 hrs by firefly luciferase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.52, ALogP 4.42, HBA 7, HBD 3, PSA 108.88, QED 0.55
Compound (SMILES): CN(C)CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: PEOGEDONFNSDPX-DTQAZKPQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 28710 nM (pChEMBL 4.539999961853027)
Descriptors: MW 323.39, ALogP 3.29, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCc1ccccc1Nc1c(N)sc2ccccc12.Cl
InChIKey: RGDLLJGJUPGXNZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.38, ALogP 4.79, HBA 3, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: UOMWSKSFOUHOSR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 409.92, ALogP 3.59, HBA 5, HBD 0, PSA 53.74, QED 0.66
Compound (SMILES): CC(Nc1nc(NC(C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: QCZAWDGAVJMPTA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 414.74, ALogP 4.31, HBA 6, HBD 2, PSA 75.62, QED 0.56
Compound (SMILES): Cc1ccc(Oc2c(C)nn(C(=O)c3ccc(N)cc3)c2C)cc1
InChIKey: LYKACYGNLIPXJZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 3.87, HBA 5, HBD 1, PSA 70.14, QED 0.74
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: RLPQYKGBXQQARM-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Fluorescence Polarisation (FP) Homogeneous Assay: USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston Biochem). Full-length USP7 was purchased from Boston Biochem (His6-USP7FL, E-519). Unless otherwise stated, all other reagents were purchased from Sigma-Aldrich. Enzymatic reactions were conducted in black flat-bottom polystyrene 384-well plates (Nunc) and 15 μL total volume. USP7 (2.5 nM, 5 μL) was incubated in assay buffer (50 mM HEPES (pH 7.2), 150 mM NaCl, 0.5 mM EDTA, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (5 μl). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using a Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 to 0.1 μM, 8 dp curve). Following incubation at room temperature for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (250 nM, 5 μL). FP was measured every 15 min over a period of 1.5 h (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 568.6, ALogP 3.35, HBA 8, HBD 2, PSA 119.27, QED 0.35
Compound (SMILES): N#C/C=C/c1ccc(Nc2nc(Nc3ccc(C#N)cc3)ncc2C(=O)NCCCN2CCCC2)cc1
InChIKey: AJZLXLLTXVDOHY-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells harboring GFP by scanning microscopic analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.59, ALogP 4.59, HBA 8, HBD 3, PSA 129.76, QED 0.28
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3c(C(C)=O)c(C)cc4oc(=O)cc(C)c34)CC2)c1
InChIKey: VEQLYFIMRYPHOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.59, ALogP 4.6, HBA 7, HBD 0, PSA 72.22, QED 0.25
Compound (SMILES): NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: FUGUOCNJLXTLJO-FOUYOVOOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 573.61, ALogP 1.19, HBA 7, HBD 6, PSA 188.95, QED 0.19
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCN(c4ccccc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: ATYUYZMINSFJHA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant in human TS603 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 505.5, ALogP 5.24, HBA 7, HBD 2, PSA 78.86, QED 0.44
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3c(F)cccc3F)o2)n1
InChIKey: LEYHDQAXBJZPHZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.28, ALogP 3.73, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): COc1ccc(Nc2cc(NC(=O)c3ccccc3)ncn2)cc1
InChIKey: GPHGJEXSAYLLDB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR del 747-750 mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 320.35, ALogP 3.48, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(OC)cc2)c2nc(-c3ccco3)nn12
InChIKey: ZYXGKENMDDPQIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 378.39, ALogP 2.36, HBA 8, HBD 2, PSA 106.58, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: PSULTQSOKJLEPL-DYWNRSNQSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 3712.07
Compound (SMILES): COC(=O)N[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: DZCMVIOVXITEOT-NYNRKVFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 957.21, ALogP 5.89, HBA 14, HBD 4, PSA 224.53, QED 0.14
Compound (SMILES): CC(F)(F)c1csc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: SPXMCXYDNWDRAD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 494.51, ALogP 6.09, HBA 7, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): Cc1nn(C(=O)C2CCC2)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: IVRWFRCEURYSHX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.21, ALogP 4.19, HBA 4, HBD 1, PSA 60.91, QED 0.9
Compound (SMILES): COc1ccc(-c2ccc(OC)cc2OCc2ccccn2)cc1
InChIKey: OMQPWHSANLRSSS-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 4.34, HBA 4, HBD 0, PSA 40.58, QED 0.68
Compound (SMILES): C=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1
InChIKey: GQZPLTPYSQYTFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A ARID/PhD1 domain deletion mutant (1 to 739 residues) (unknown origin) using H3 ( 1 to 24 residues) K4me3 as substrate preincubated for 15 min followed by substrate addition measured after 15 mins by FDH-coupled demethylase assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 396.45, ALogP 1.65, HBA 7, HBD 2, PSA 111.55, QED 0.68
Compound (SMILES): FC(CNC1CCc2ccccc2CC1)Cc1ccccc1
InChIKey: HFDDWKASIKLXDO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 297.42, ALogP 4.1, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CO)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C
InChIKey: WUZMWLFGANYAOT-VGAMMVJNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 4036.53
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3cc[nH]c23)CC1
InChIKey: NMMIIGLCFZHMAP-XYPYZODXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 259.36, ALogP 2.24, HBA 4, HBD 2, PSA 56.84, QED 0.89
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1Cl
InChIKey: UTTSXHQNYXLHAR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.23, ALogP 6.08, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3c(F)cccc3F)cc2O)c1
InChIKey: FNUATYZIINTYTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in Escherichia coli using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 331.28, ALogP 2.54, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIKey: KBXLMOYQNDMHQT-KRWDZBQOSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Reversible inhibition of CYP2B6 in human liver microsomes using bupropion as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.46, ALogP 3.39, HBA 6, HBD 1, PSA 86.99, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(O)c(Cl)c2Cl)CC1
InChIKey: BRZKQYLMXZXCLL-BJQOMGFOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist at recombinant human GHSR1a expressed in HEK293 cells assessed as decrease in IP1 accumulation after 1 hr by IP1-d2-based HTRF assay
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.45, ALogP 5.86, HBA 3, HBD 2, PSA 55.81, QED 0.58
Compound (SMILES): COc1cccc(Nc2nn3c(=O)cc(C(F)(F)F)nc3s2)c1
InChIKey: TYPQVSPFXXOVTD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.3, ALogP 2.92, HBA 7, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C(C)(C)C)cc1
InChIKey: MDRIPRQWTFFXTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.41, ALogP 4.14, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C(=O)C5CCCC5)CC4)c3c2)c1
InChIKey: HDYDGYGIQGBWPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused RORB LBD (unknown origin) expressed in mouse neuro2A cells assessed as inhibition of transcriptional activity after 20 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.55, ALogP 5.19, HBA 3, HBD 2, PSA 88.99, QED 0.59
Compound (SMILES): N#Cc1ccc([C@H](C(=O)NCC2CC2)N2CC3CCC(C2)N3C(=O)c2cc(F)ccc2F)cc1
InChIKey: VBMRMFFQPCIXEU-SLXFGWRHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 464.52, ALogP 3.39, HBA 4, HBD 1, PSA 76.44, QED 0.71
Compound (SMILES): CC(c1ccccc1)n1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: TYWLTGPEEXPZAQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 316.37, ALogP 3.34, HBA 5, HBD 1, PSA 72.28, QED 0.63