lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(-c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2F)c2c(N)ncnc21
InChIKey: KSDHATQQLVBBEI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 444.39, ALogP 3.95, HBA 6, HBD 2, PSA 98.72, QED 0.46
Compound (SMILES): COC(=O)Nc1oc2cnccc2c1N(C(=O)OC)c1ccc(F)c(Cl)c1
InChIKey: AZYAPGWYWIPFQP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.76, ALogP 4.7, HBA 6, HBD 1, PSA 93.9, QED 0.69
Compound (SMILES): N#Cc1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: FRUHLLKIJHDTGM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 45760 nM (pChEMBL 4.340000152587891)
Descriptors: MW 275.26, ALogP 2.91, HBA 4, HBD 1, PSA 78.16, QED 0.87
Compound (SMILES): Cc1cc(O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/CC(=O)NC(C)(C)C(N)=O)cc1
InChIKey: MANYSOPULVTPBY-RAGMMEQRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.67, ALogP 1.31, HBA 8, HBD 7, PSA 173.34, QED 0.25
Compound (SMILES): N#CCCN(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NFYQRSRZSKFFFU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 308.33, ALogP 2.52, HBA 4, HBD 0, PSA 74.31, QED 0.82
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1N(Cc1ccc(C2CCCCC2)cc1)C(=O)[C@@H](C)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XCAFRJDHMMZYEQ-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 652.68, ALogP 6.99, HBA 4, HBD 1, PSA 94.99, QED 0.15
Compound (SMILES): O=c1ccc2c(C(CO)NCCCCOCCCCc3ccccc3)ccc(O)c2[nH]1
InChIKey: HNFMFCCGXBVVCF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.54, ALogP 3.68, HBA 5, HBD 4, PSA 94.58, QED 0.31
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](Cc1c[nH]c2ccccc12)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)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: QJELEHZZMWAPEB-HZKNJPMESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 4137.59
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: YKBLTNVIROARAP-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 371.48, ALogP 5.27, HBA 3, HBD 0, PSA 21.7, QED 0.59
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)c3ccccc3Br)ccc2NC1=O
InChIKey: KJQIVNLNQSZTFU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.28, ALogP 3.36, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OCCCN4CCOCC4)c3)ncc2F)c1
InChIKey: HZHXWNZMDKOTKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 522.58, ALogP 4.34, HBA 9, HBD 3, PSA 109.87, QED 0.24
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(Cl)n2)n1)C1CC1
InChIKey: YPMMASFCPXGGFB-CYBMUJFWSA-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 R132H 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 432.92, ALogP 4.49, HBA 8, HBD 2, PSA 112.3, QED 0.52
Compound (SMILES): COc1cccc(F)c1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: LTRUKCWQXIKGMF-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 381.38, ALogP 2.01, HBA 6, HBD 0, PSA 74.3, QED 0.79
Compound (SMILES): CCCCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: MOZJVEHGNCSBAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 470.66, ALogP 3.85, HBA 8, HBD 1, PSA 65.99, QED 0.55
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc2c1
InChIKey: KUGAFGBCCTXEHT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 4.41, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): Cc1cccc(/C(=N/O)n2c(C)cc(=O)[nH]c2=O)c1
InChIKey: LWBSVLCLZGQWTC-QINSGFPZSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.27, ALogP 0.84, HBA 5, HBD 2, PSA 87.45, QED 0.34
Compound (SMILES): CCCCNC(=O)O[C@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
InChIKey: VRLYEGWARGLUIM-NRTAZHGZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 570.62, ALogP 2.28, HBA 8, HBD 4, PSA 175.45, QED 0.27
Compound (SMILES): Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1CCC1
InChIKey: KEGBUZFZVKXMJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]dofetilide binding displacement assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.52, ALogP 5.14, HBA 3, HBD 0, PSA 17.4, QED 0.74
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCC(F)(F)CC1
InChIKey: LWGFCPSEYJLPLN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.48, ALogP 3.47, HBA 6, HBD 1, PSA 75.94, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCCc2ccccc2)c(O)c([N+](=O)[O-])c1
InChIKey: LUEKHRJJNZEFMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 380.38, ALogP 1.31, HBA 6, HBD 4, PSA 164.66, QED 0.33
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: VPLHZDTZCQEORG-FQEVSTJZSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.59, ALogP 2.73, HBA 6, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(C[C@]24C[C@H]2COc2ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: DVRJXBHNVKVMOA-QMHKHESXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.45, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c([N+](=O)[O-])c1
InChIKey: QAQNAMKVJZAGRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.33, ALogP 2.61, HBA 6, HBD 4, PSA 164.66, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: AFDPUIMOXLKYNS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.6, ALogP 4.16, HBA 6, HBD 2, PSA 105.98, QED 0.26
Compound (SMILES): CC12CC3CC(N)(C1)CC(O[N+](=O)[O-])(C3)C2
InChIKey: YLZZKUDYYNVFGQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Protective Effects of Compounds on Primary Cerebellum Granule Cells of Rats: Isolated primary cerebellum granule cells of infant rats were inoculated in 96-well plates with 1.2×105/well by using 10% FBS+25 mM KCl+2 mM Glutamine+1% of double-antibody BME medium. After 24 hours, cytarabine with a final concentration of 10 iM was added to inhibit the proliferation of neurogliocyte cells. After the day 4, glucose with the final concentration of 5 mM was added every four days to complement energy metabolism and water evaporation of cells. The materials were placed in a cell incubator (37° C., 5% CO2) to be cultured for 10 days. A 200 iM of glutamate was used to induce the excitotoxic injury of the primary cerebellum granule cells, with test groups of normal control group, glutamate group, pretreatment groups with different memantine nitrate compounds, and pretreatment control group with memantine. In the testing groups, the compounds of NM-001, NM-002, NM-003, NM-004, NM-005, NM-008, NM-009, NM-011, NM-012 and memantine were respectively added. After pre-protection for 2 h, 200 iM of glutamate was added to induce cell damage for 24 h, and then MTT was added to culture for 4 h. The supernatant fraction was sucked, and 150 iL of DMSO was added to each well for dissolving. After blending with shaking, the light absorption values under 570 nm wavelength was measured with a microplate reader, and the viability of cells was calculated. Cell viability (%)=absorbance of different groups/absorbance of the normal control group×100%.
Measurement: EC50 = 24620 nM (pChEMBL 4.610000133514404)
Descriptors: MW 226.28, ALogP 1.63, HBA 4, HBD 1, PSA 78.39, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CC[C@H](Oc3c(Cl)cccc3Cl)C2)cc1F
InChIKey: JXTKJCDUUYOZQL-LBPRGKRZSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 552.46, ALogP 4.23, HBA 7, HBD 1, PSA 105.67, QED 0.47
Compound (SMILES): CC(CN1CCOCC1)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: FAGQCPRWPNBUIH-ARLHGKGLSA-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 R132H 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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 451.5, ALogP 3.3, HBA 8, HBD 2, PSA 88.09, QED 0.63
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1
InChIKey: SQOJNFYJHJWBFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 419.48, ALogP 5.55, HBA 6, HBD 1, PSA 84.65, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)O)C1C(=O)OCCCc1ccccc1
InChIKey: JKYXBJCYJJXTPV-UMGBCHEESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 559.66, ALogP 2.76, HBA 7, HBD 2, PSA 142.32, QED 0.24
Compound (SMILES): Cc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)c1
InChIKey: BRPBTWPQOKPEAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 363.46, ALogP 5.46, HBA 3, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): CCOC(=O)COc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIKey: HGLRGRJMMRGBOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 696.58, ALogP 7.39, HBA 7, HBD 1, PSA 97.83, QED 0.14
Compound (SMILES): Clc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)c(Cl)c1
InChIKey: GDPXRNWQJOQXIT-ZBFHGGJFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 202.8 nM (pChEMBL 6.690000057220459)
Descriptors: MW 292.21, ALogP 4.64, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): Clc1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cc1
InChIKey: BQLUXQRYHTVVRM-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 322.76, ALogP 3.37, HBA 5, HBD 1, PSA 72.28, QED 0.63
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(CCCNC(=N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: HDMYWOFPPZYXAR-IIQVFVSRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 4050.51
Compound (SMILES): COC(=O)c1ccccc1C1CC(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccccc2S1
InChIKey: GTXMFLSEBSQGNF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.5, ALogP 5.15, HBA 6, HBD 0, PSA 89.75, QED 0.3
Compound (SMILES): O=C1N(c2ccccc2)CCC12CCN(S(=O)(=O)c1ccc3c(c1)OCO3)CC2
InChIKey: ALXYJASUQNANTN-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.48, ALogP 2.62, HBA 5, HBD 0, PSA 76.15, QED 0.77
Compound (SMILES): O=C(CO)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: KDNNGXVWYUUHSW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 460.97, ALogP 3.96, HBA 5, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O
InChIKey: ONIHBIZGUJZDHG-FQEVSTJZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 471.58, ALogP 2.56, HBA 7, HBD 5, PSA 134.06, QED 0.46
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3ccc(Cl)cc3)cc2O)c1
InChIKey: XJLXJKCXWBHULD-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 329.74, ALogP 2.92, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2(CO)CC2)cc1
InChIKey: VKYGALNDGSAUBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 349.39, ALogP 2.87, HBA 5, HBD 2, PSA 88.24, QED 0.74
Compound (SMILES): CC(NC(=O)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)NC(C)C(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1)C(=O)O
InChIKey: FNCSWFYLMQZKMO-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 740.68, ALogP 5.49, HBA 9, HBD 6, PSA 225.99, QED 0.09
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccccc2C)n1
InChIKey: VFJINESDGVRQDM-UHFFFAOYSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by malachite green reagent-based assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 214.27, ALogP 2.5, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: KOBSJVQYIPHWHX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 745.8, ALogP 7.79, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(C(C)(C)C)cc1
InChIKey: OYRNDBHLKLIRJB-SQFISAMPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 330.41, ALogP 2.97, HBA 5, HBD 0, PSA 70.4, QED 0.47
Compound (SMILES): COc1cc(Nc2c(N)oc3cnccc23)ccc1Cl
InChIKey: MNPYSHVKSJTYCM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.72, ALogP 3.82, HBA 5, HBD 2, PSA 73.31, QED 0.77
Compound (SMILES): COc1cc(C(=O)Nc2ccnn2C2CCCC2)cc(OC)c1OC
InChIKey: FYXPVRVMYXUFDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLGK(Ac)-GGA-K(Ac)-RHRKVGG-K(Biotin) binding to N-terminal 6xHis-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by peptide addition and measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.4, ALogP 3.28, HBA 6, HBD 1, PSA 74.61, QED 0.87
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: FEKDQGUIXNYCRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.41, ALogP 5.77, HBA 4, HBD 1, PSA 46.09, QED 0.47
Compound (SMILES): c1cn(-c2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)cn1
InChIKey: OERGRACABVDGFP-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 288.31, ALogP 2.72, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OC)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1
InChIKey: JTYCVFPHELBGDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculovirus expression system using STK3 peptide substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 444.52, ALogP 2.94, HBA 8, HBD 2, PSA 128.1, QED 0.55
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccncc2)CC1
InChIKey: LKZQKRPHNDZEKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 435.52, ALogP 3.6, HBA 7, HBD 0, PSA 75.88, QED 0.32
Compound (SMILES): CCCCCCCCCCC[C@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-FPCALVHFSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate after 20 mins
Measurement: IC50 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PIQNEWBTQVIGDP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.52, ALogP 5.45, HBA 3, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): CC(C)N/C(=C1/N=CN(C(C)C)C1=O)c1cc2ccccc2[nH]1
InChIKey: RADMVFDJAQUFIP-WUKNDPDISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 3.11, HBA 3, HBD 2, PSA 60.49, QED 0.85
Compound (SMILES): CC(O)(CN1CCCS1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: PLSFTUALDRVFLQ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 394.44, ALogP 2.86, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): NC(=O)c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1
InChIKey: ALJDCZZWSNEHJZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 3.6, HBA 5, HBD 1, PSA 72.86, QED 0.54
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(COCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: NKKCUJKQWUCAKD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 729.79, ALogP 6.84, HBA 12, HBD 0, PSA 137.28, QED 0.09
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2ccc(-c3ccccc3)cc2)[C@H]1c1ccccc1
InChIKey: AIMUYVFFIALOTH-LJWNLINESA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 448.52, ALogP 6.16, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccccc2C)c1
InChIKey: IRRZDONGTFAJSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.39, ALogP 4.84, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3Cc4ccccc4C3)cn2)c1
InChIKey: HCQJMYQADHVXJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 334.38, ALogP 2.66, HBA 5, HBD 1, PSA 71.25, QED 0.78
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIKey: HFFUDTBTXLKFFH-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 465.51, ALogP 0.67, HBA 8, HBD 3, PSA 142.78, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCN1C/C(=N\NC(=S)N(C)C)c3ccccc31)CC2
InChIKey: LOWGUFRIBOARHL-HPNDGRJYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK-MDR1 cells assessed as calcein cell accumulation after 30 mins by spectrofluorimetry
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.67, ALogP 3.5, HBA 6, HBD 1, PSA 52.57, QED 0.35
Compound (SMILES): Cc1ccccc1CNc1ncc(C#N)c(NC[C@]23C[C@@H]4C[C@H](C2)[C@@H](N)[C@@H](C4)C3)n1
InChIKey: SBOJNCAXLRYLTO-OLGAUOLCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 402.55, ALogP 3.83, HBA 6, HBD 3, PSA 99.65, QED 0.68
Compound (SMILES): CC(C)Cc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: DGVDZGOAEAJWPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.33, ALogP 2.82, HBA 5, HBD 2, PSA 106.42, QED 0.72
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccc(F)cc2)n1
InChIKey: AXFYBBGWHLPAAZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 401.8, ALogP 5.76, HBA 5, HBD 2, PSA 73.31, QED 0.45
Compound (SMILES): CC(CC#N)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: KFKFZAMDAKZTOH-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 R132H 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 7.300000190734863)
Descriptors: MW 464.4, ALogP 4.92, HBA 8, HBD 2, PSA 112.3, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: CDZUIATZOWEBEM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 333.21
Compound (SMILES): COc1cc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(Cl)cc3)C2)ccc1O
InChIKey: PTMJODMVNSKPHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in H2O2 production preincubated for 30 mins followed by p-tyramine substrate addition measured after 30 mins by amplex red reagent based fluorescence assay
Measurement: Ki = 19550 nM (pChEMBL 4.710000038146973)
Descriptors: MW 437.95, ALogP 5.6, HBA 4, HBD 2, PSA 57.09, QED 0.52
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1Cl
InChIKey: HGJMDJKMUGAFSI-PTNGSMBKSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of Neisseria meningitidis LgtC using UDP-Gal donor substrate incubated for 20 mins by malachite green reagent based colorimetric method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 296.76, ALogP 4.15, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: QTNDXEZBEFRYER-RNFRBKRXSA-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 R132H 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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 448.29, ALogP 4.68, HBA 6, HBD 2, PSA 75.62, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc1
InChIKey: QAJWLTVBBCBIDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 671.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.47, ALogP 2.15, HBA 5, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: POKBBAAURWHIIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 525.66, ALogP 4.97, HBA 8, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N4CCCS4(=O)=O)cn23)CC1
InChIKey: MDSQCKBWOIQCCP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 488.01, ALogP 2.86, HBA 6, HBD 0, PSA 78.23, QED 0.57
Compound (SMILES): Cc1cc(OCCCN2CCN(c3ccccc3C#N)CC2)c2c(C)cc(=O)oc2c1
InChIKey: SVNQMUPMINPMGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.51, ALogP 3.87, HBA 6, HBD 0, PSA 69.71, QED 0.45
Compound (SMILES): CC(O)[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: KYPGRKXNTMUUDH-ZTOUSHPOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S constitutive proteasome beta-1 using Z-LLE-betaNA as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 636.71, ALogP 2.78, HBA 7, HBD 6, PSA 166.09, QED 0.13
Compound (SMILES): O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CC1
InChIKey: FPERPEQIXLOVIK-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of inactivated state of recombinant human NaV1.6 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -35 mV holding potential by QPatch-HT/Qube384 automated voltage clamp method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 442.59, ALogP 4.11, HBA 6, HBD 1, PSA 85.59, QED 0.7
Compound (SMILES): CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(C2CCCC2)n1
InChIKey: OUSANCUVLOSJHW-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha 7 nAChR expressed in HEK cells co-expressing human RIC3 assessed as increase in acetylcholine-induced channel current at holding potential of -60 mV incubated for 58 secs followed by acetylcholine treatment for 1 sec by patch clamp electrophysiology assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.47, ALogP 3.28, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): CCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: VKRBFWJUQQYVTB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 458.99, ALogP 5.38, HBA 4, HBD 0, PSA 40.85, QED 0.4
Compound (SMILES): Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3cccc(Cl)c3)C2)cc1
InChIKey: PYVVBCSYAJFJOP-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant GST-fused PKCzeta (unknown origin) expressed in HEK293 cells using myelin basic protein as substrate measured after 40 mins in presence of [gamma32P]ATP by phosphorimaging analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.28, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCCN(Cc4ccccc4)C3)c2cc1OC
InChIKey: MJLCDPRPZKVSMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.63, ALogP 3.48, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): O=C(c1cocn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: FZEKMMXTOAGOLW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 497.99, ALogP 5.27, HBA 6, HBD 0, PSA 66.88, QED 0.33
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)cc1NC[C@H]1CC[C@H](N)CC1
InChIKey: COCZNQALEASEJS-SAZUREKKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.32, ALogP 4.39, HBA 5, HBD 3, PSA 86.76, QED 0.69
Compound (SMILES): COc1cc2c(=O)n([C@@H]3CCCN(C(=O)CC#N)C3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: NLGZSRKKPYFWHZ-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reaction buffer; 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction. Assays were carried out according to vendor's specifications as followings:Prepare indicated substrate in freshly prepared Base Reaction Buffer    Deliver any required cofactors to the substrate solution above    Deliver indicated kinase into the substrate solution and gently mix    Deliver compounds in DMSO into the kinase reaction mixture by Acoustic technology (Echo550; nanoliter range), incubate for 20 minutes at room temperature    Deliver 33P-ATP (specific activity 10 μCi/μl) into the reaction mixture to initiate the reaction.    Incubate kinase reaction for 2 hours at room temperature    Reactions are spotted onto P81 ion exchange paper    Detect kinase activity by filter-binding method.
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 445.48, ALogP 3.13, HBA 7, HBD 1, PSA 113.24, QED 0.48
Compound (SMILES): O=S1(=O)NCCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: ZTOXABGHJXBMKC-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.43, ALogP 1.97, HBA 4, HBD 2, PSA 74.57, QED 0.71
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3cncc(Cl)n3)n2)c1
InChIKey: DJUDMNYUQIPAHU-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 R132H 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 425.78, ALogP 4.21, HBA 7, HBD 2, PSA 88.51, QED 0.59
Compound (SMILES): CC[C@H](Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: ZDHMLADHONAIES-IBGZPJMESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 414.41, ALogP 4.52, HBA 5, HBD 2, PSA 94.67, QED 0.56
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(-c2ccccc2)c1
InChIKey: BTTBNNDGPJXLBZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 4.82, HBA 4, HBD 2, PSA 64.08, QED 0.57
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1Cl
InChIKey: ZEBRMJQLHKGQQL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.36, ALogP 5.81, HBA 4, HBD 0, PSA 29.77, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ncccc1OCc1cccc(Cl)c1
InChIKey: BKUQWPREXBFGIN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Inhibition of human recombinant CypD extracted from Escherichia coli assessed as refolding of RNAase T1 by fluorescence based spectrofluorometry analysis
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.8, ALogP 5.1, HBA 3, HBD 2, PSA 63.25, QED 0.66
Compound (SMILES): CN(C)CC/C=C1\c2ccc(F)cc2COc2ccccc21
InChIKey: GVYWILDAJPGENP-REZTVBANSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 297.37, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.85