lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3o2)cc1
InChIKey: BJSIVXYQIGFUCG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 466.29, ALogP 5.98, HBA 5, HBD 1, PSA 98.27, QED 0.29
Compound (SMILES): C#CC(C)N(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OUPIKZKLVSUKAU-FWMLXHAGSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Binding affinity to full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS assessed as dissociation constant at 100 uM by isothermal titration calorimetry assay
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 419.44, ALogP -1.85, HBA 11, HBD 5, PSA 185.87, QED 0.3
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: BNFYKPAFJBDXBL-GBTKGROXSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 614.7, ALogP 5.4, HBA 6, HBD 2, PSA 110.8, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(SCC(=O)N4CCOCC4)cc3)ncc2Cl)c1
InChIKey: ZXMBGVRPDJXORI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 525.03, ALogP 4.69, HBA 8, HBD 3, PSA 108.48, QED 0.27
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C[C@H]2CC[C@@H](C1)N2c1ncnc2c1N(C)CC(=O)N2)c1ccc(Cl)cc1
InChIKey: ZXAFEJJOSZHVME-HSALFYBXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.03, ALogP 2.48, HBA 7, HBD 2, PSA 93.7, QED 0.63
Compound (SMILES): COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O
InChIKey: ITUSCLRGOZYBSW-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human alphavbeta6 integrin incubated for 2 hrs by microplate reader assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 560.62, ALogP 4.63, HBA 8, HBD 3, PSA 112.5, QED 0.24
Compound (SMILES): N=c1nc(N)c2c(C(F)(F)F)cc(-c3ccccc3)nc2[nH]1
InChIKey: AHLKXFPBCIRJTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor expressed in CHO cells measured by radioligand binding assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 305.26, ALogP 2.71, HBA 4, HBD 3, PSA 91.44, QED 0.65
Compound (SMILES): Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)c(F)c3)c2=O)c1
InChIKey: FTIFIZZEWIBTMR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.89, ALogP 3.85, HBA 9, HBD 1, PSA 99.63, QED 0.35
Compound (SMILES): Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4ccnc(NC5CCOCC5)n4)cc3)CC2)c1C
InChIKey: YTOJTSFWPUGSPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using kinase substrate 8 incubated for 40 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 598.71, ALogP 4.46, HBA 11, HBD 3, PSA 144.24, QED 0.27
Compound (SMILES): CCCC(=O)N[C@H]1CC[C@@H](n2cc(-c3ccc(OC)cc3)c3c(N)ncnc32)CC1
InChIKey: WVIFZUFDJXXPOE-CALCHBBNSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.52, ALogP 4.09, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1F)c1cc(O)c(O)c(O)c1F
InChIKey: XIHYCFUEGQYDSC-SZNDQCEHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 494.36, ALogP 2.51, HBA 11, HBD 8, PSA 197.37, QED 0.2
Compound (SMILES): CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIKey: LYICQAQSHOIWPK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.86, ALogP 2.91, HBA 8, HBD 2, PSA 111.27, QED 0.55
Compound (SMILES): C[C@@]1(c2cc(-c3ccc(Cl)cn3)ccc2F)C[C@@H]2C[C@@H]2C(N)=N1
InChIKey: VYPMCVCKXYZPIV-FNFWKMNBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 329.81, ALogP 4.15, HBA 3, HBD 1, PSA 51.27, QED 0.9
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CCC3)ccc12
InChIKey: MWPKIJXVHHDLCZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 246.27, ALogP 1.4, HBA 3, HBD 2, PSA 74.95, QED 0.86
Compound (SMILES): COCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: LLTSRXXFKBIVDH-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 by microbeta scintillation counting method
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.5, ALogP 3.51, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): COc1cccc(CC(=O)OC2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: JXNSEEZSSPOGPN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 5782 nM (pChEMBL 5.239999771118164)
Descriptors: MW 628.75, ALogP 6.04, HBA 7, HBD 1, PSA 111.24, QED 0.21
Compound (SMILES): COC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: BYSAAOALYCZSFU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of human PARP14 MD2 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by AlphaScreen assay
Measurement: EC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 410.35, ALogP 3.26, HBA 7, HBD 1, PSA 115.61, QED 0.46
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccc(OC)cc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: GAIGHUNZKVOYJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.64, ALogP 4.77, HBA 7, HBD 1, PSA 70.83, QED 0.36
Compound (SMILES): O=C1NC(N2CCN(c3ccc(F)cc3)CC2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: HLOKDFAILZNLKF-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.43, ALogP 2.25, HBA 6, HBD 1, PSA 66.4, QED 0.77
Compound (SMILES): COCC(=O)N[C@@H]1Cc2ccccc2[C@H]1Nc1ncnc2c1nnn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIKey: UHZSMEDUPPKHQT-XMJRAMJNSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP -0.41, HBA 12, HBD 4, PSA 196.47, QED 0.28
Compound (SMILES): C[C@H](C(=O)NCc1ccccc1F)N1C(=O)CCC1=O
InChIKey: IGUNWCNGGGHVCW-SECBINFHSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 transfected in COS7 cells assessed as glutamate uptake
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 278.28, ALogP 0.98, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1cccc(NCC(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1
InChIKey: QMWFPTOYMMYDJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.54, ALogP 6.5, HBA 9, HBD 3, PSA 123.43, QED 0.17
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1OC
InChIKey: TUBVOAQAKUPGHR-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.43, ALogP 4.03, HBA 8, HBD 3, PSA 114.3, QED 0.44
Compound (SMILES): COc1cc(NC(=O)NNc2cc(-c3ccccc3)c3cnn(C)c3n2)cc(Cl)n1
InChIKey: JMFZSAQGIFJHIY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 423.86, ALogP 3.84, HBA 7, HBD 3, PSA 105.99, QED 0.33
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCOCC3)cc12
InChIKey: RUJOXYSKOPZNFZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.37, ALogP 4.27, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): C[N+](C)(C)CCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: TXTFWJUWTBOXCY-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE preincubated for 15 mins followed by substrate addition and measured for 5 mins using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 265.33, ALogP 0.93, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1CCC(Oc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4nnnn4C)n3)cc2)CC1
InChIKey: ZQEUZZVQJKJJDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 491.99, ALogP 4.28, HBA 10, HBD 2, PSA 105.91, QED 0.39
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIKey: VSJNDYSHLLWCKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 3.1, HBA 5, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](C)C(=O)O)c1
InChIKey: VEKWMEWDMAYZSN-LADGPHEKSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Partial agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 559.64, ALogP 4.86, HBA 7, HBD 4, PSA 151.62, QED 0.11
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIKey: DHPUYPJPYZUNAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.6, ALogP 4.52, HBA 9, HBD 2, PSA 114.93, QED 0.34
Compound (SMILES): CN(C)[C@H]1Cc2cccc(c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O
InChIKey: DCCSKCKYZIBFQY-QKDODKLFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.74, ALogP 1.47, HBA 7, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2cccc(C(=O)N3CCCC3)c2)nc2ccsc12
InChIKey: SHJXGEMYQQDYJP-DLBZAZTESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.57, ALogP 3.74, HBA 7, HBD 3, PSA 113.24, QED 0.53
Compound (SMILES): CCNc1nccc(-n2c(C)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cc2=O)c1Cl
InChIKey: CNNLRRJLSPREJX-ORAYPTAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.96, ALogP 2.35, HBA 8, HBD 2, PSA 98.3, QED 0.76
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)O)c4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: PFLCICMDSUJAHL-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 758.17, ALogP 4.19, HBA 14, HBD 7, PSA 280.96, QED 0.06
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccccn3)cccc2-c2c(O)ccc(C3CCCCC3)c21
InChIKey: IHWNQJURMBECGK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 427.54, ALogP 6.37, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)cc([C@H]1C[C@H](n3ccnc3CN)CN1C(=O)c1cnc3[nH]ccc3c1)n2Cc1ccc(Cl)cc1
InChIKey: IRMSFVCDJOZKRF-LITSAYRRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant INMT (1 to 263 residues) expressed in Escherichia coli BL21 (DE3) cells using S-(5'-Adenosyl)-L-methionine chloride dihydrochloride and 9H-pyrido[3,4-b]indole as substrate incubated for 2.5 hrs by MTase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.09, ALogP 6.01, HBA 6, HBD 2, PSA 97.76, QED 0.26
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCBr)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: HDGVCSPKIMVTIT-VAMGGRTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 465.47, ALogP 6.57, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2ccc(C#Cc3ccc(CN4CCC(O)CC4)cc3)cc2C1=O
InChIKey: KMUZGSAUMCIVDB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 592.73, ALogP 3.98, HBA 8, HBD 2, PSA 103.59, QED 0.33
Compound (SMILES): O=C(COCN1CCCCC1)CN1Nc2cc(O)ccc2-c2c1c1ccc(O)cc1oc2=O
InChIKey: ZOIOYCAFYGHCOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 451.48, ALogP 3.05, HBA 9, HBD 3, PSA 115.48, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)c1
InChIKey: AATIUQCPEJEGQG-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BKca channel (unknown origin) by cell-based fluorescence assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.35, ALogP 4.9, HBA 5, HBD 2, PSA 66.37, QED 0.43
Compound (SMILES): CCCCCCCCCCn1cc[n+](CCc2ccc(O)cc2)c1C.[Br-]
InChIKey: IDPOLAKAVCLGKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 343.54, ALogP 5.17, HBA 2, HBD 1, PSA 29.04, QED 0.42
Compound (SMILES): Cc1ncc(C(=O)Nc2cn3ccnc3c(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: GMRCLEMCHGYDSY-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at His-tagged human RORgammat LBD assessed as inhibition of biotinylated RIP140 co-activator peptide binding incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.6, ALogP 3.22, HBA 7, HBD 1, PSA 95.73, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)B(O)OC3)c1
InChIKey: JWOZBGJDNPDODL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 283.09
Compound (SMILES): Cc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1
InChIKey: HRMXRSPDEBHVSW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.48, ALogP 2.67, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(OC)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: RVDALFWFYZMJSN-CIEDQVTBSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length N-terminal nanoLuc-tagged human SIK3 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 508.97, ALogP 2.92, HBA 10, HBD 2, PSA 126.41, QED 0.4
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cccc(Cl)c1Cl
InChIKey: XYIVBURJZMIGMV-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 426.71, ALogP 6.33, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): CCC(O)CN1C(=S)NC(c2ccccc2)C(C(C)=O)=C1C
InChIKey: JHWDXPSKBRLJJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 318.44, ALogP 2.55, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(Nc4ccccc4C#N)cc23)ccn1
InChIKey: YILNWNTWLAQENW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): C[C@@H](c1cn(-c2ccc(Cl)cc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: MJTYFRXZEQXMIA-FKIZINRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG at -90 mV holding potential
Measurement: IC50 = 11330 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.84, ALogP 3.62, HBA 7, HBD 1, PSA 81.65, QED 0.49
Compound (SMILES): c1cc(-c2cc3c([nH]2)CCNC3)ccn1
InChIKey: ZLGHBHCWTWHPLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 199.26, ALogP 1.72, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3C(c1ccccc1)c1ccccc1
InChIKey: MLTGINFZLSSFDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 372.9, ALogP 5.84, HBA 1, HBD 2, PSA 27.82, QED 0.46
Compound (SMILES): Cc1[nH]c(-c2csc(N3CCNCC3)n2)c2c1C(=O)CCC2(C)C
InChIKey: CEELNGOGFBEYCH-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.48, ALogP 3.11, HBA 5, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncnc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)n1
InChIKey: ZSFMBQSSYLMYRO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 1549.5 nM (pChEMBL 5.809999942779541)
Descriptors: MW 584.46, ALogP 5.59, HBA 11, HBD 2, PSA 115.78, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CNC(=O)c2cc(Cl)ccc2Cl)cc1)B(O)O
InChIKey: VZBWAGAHPWKPAW-SFHVURJKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.13
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)/C=C/c1cccc(-c2ccccc2)c1)C(=O)N[C@H](CCC(=O)OC1CCCC1)C(=O)OC1CCCC1
InChIKey: HTTLKBNLVSOFCR-QFDQERAOSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 645.8, ALogP 4.86, HBA 7, HBD 3, PSA 139.9, QED 0.19
Compound (SMILES): Nc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1C(C(F)(F)F)C1(F)CC1
InChIKey: IIIUCAYVYGGQGS-OZBJMMHXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 519.86, ALogP 4.56, HBA 6, HBD 2, PSA 102.48, QED 0.58
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C(C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: MTIVHEGAZSBQQQ-LRTDYKAYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): CCn1ccc2cc(-c3ccc4c(c3)OCCN(Cc3cccc(OC)c3)C4=O)cnc21
InChIKey: NWDVTHKZYSEYIF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.5, ALogP 4.77, HBA 5, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: ZSAOMRHSUCLULG-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.85, ALogP 3.06, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CC1COc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: OCOBDJHXJUVKDY-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.82, ALogP 3.39, HBA 7, HBD 2, PSA 91.97, QED 0.66
Compound (SMILES): Nc1nc2cc(-c3nc(NC4CCC(C(F)(F)F)CC4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: NJKUDJWVKYMADV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 463.46, ALogP 3.63, HBA 9, HBD 2, PSA 115.22, QED 0.6
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccc(N(C)C)cc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: TXELBJDVMANNOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 491.68, ALogP 4.83, HBA 7, HBD 1, PSA 64.84, QED 0.35
Compound (SMILES): CCCC(=O)N1CCc2cc(NS(=O)(=O)c3cc(C4CC4)ccc3OC)ccc21
InChIKey: LDYJSGRRCNKDIG-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 26040 nM (pChEMBL 4.579999923706055)
Descriptors: MW 414.53, ALogP 4.06, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): Nc1nnc(-c2ccc3[nH]ncc3c2)s1
InChIKey: XLVRZABZGDKROM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 217.26, ALogP 1.66, HBA 5, HBD 2, PSA 80.48, QED 0.65
Compound (SMILES): CCc1cc(-c2c[nH]nc2-c2ccncc2)ccc1-c1cccc(S(N)(=O)=O)c1
InChIKey: OJJNUBHBTLEDHZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.5, ALogP 4.02, HBA 4, HBD 2, PSA 101.73, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)Cc2ccc(Br)cc2)cc1
InChIKey: NLVQBQDPVQFHRY-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 463.33, ALogP 2.67, HBA 4, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N(C(=O)C2CCNCC2)S(=O)(=O)Cc2cccc(F)c2)nc1C
InChIKey: MUJGVEFQIGEKKA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of 2-MeS-ADP induced P2Y12 (unknown origin) signalling expressed in CHO cells membrane incubated for 45 mins by 35S-GTPgammaS assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.57, ALogP 3.25, HBA 7, HBD 1, PSA 120.23, QED 0.57
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3Cl)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIKey: QGCOQHXZYQMPTQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 443.91, ALogP 4.28, HBA 7, HBD 1, PSA 97.23, QED 0.43
Compound (SMILES): C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIKey: OVBVSKMULHRPLN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 628.8, ALogP 4.29, HBA 8, HBD 2, PSA 120.4, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccccc1F
InChIKey: NEOBLXKWOGVJGO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 516.62, ALogP 4.66, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNc2nc(N)nc(N)n2)CC1
InChIKey: QWZAQKYTKIEATF-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 HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.5, ALogP 1.45, HBA 9, HBD 3, PSA 118.45, QED 0.55
Compound (SMILES): CC[C@@H](CCCCc1cn([C@H]2[C@H](O)[C@@H](O)[C@H](n3cc(-c4ccc(-c5cn([C@@H]6O[C@H](CO)[C@@H](n7cc(-c8cc(O)c(-c9cn([C@@H]%10O[C@H](CO)[C@@H](n%11cc(-c%12ccc(-c%13cn([C@@H]%14O[C@H](CO)[C@@H](n%15cc(CCCC[C@H](CC)O[C@@H]%16OC(C(=O)O)=C[C@H](O)[C@H]%16NC(C)=O)nn%15)[C@H](O)[C@H]%14O)nn%13)cc%12)nn%11)[C@H](O)[C@H]%10O)nn9)cc8O)nn7)[C@H](O)[C@H]6O)nn5)cc4)nn3)O[C@@H]2CO)nn1)O[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: VHXWTZXSOZSPOT-WHNNSLAJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus (A/Wisconsin/09/2013(HIN1)) recombinant Neuraminidase using MUNANA as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 2009
Compound (SMILES): Cc1ccc(OCC2CC2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: WSFJLXCICKRBGA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.48, ALogP 5.63, HBA 4, HBD 1, PSA 64.99, QED 0.45
Compound (SMILES): CCCCN(CCC1CCCCCC1)Cc1cc(O)c2ccccc2c1
InChIKey: FWRDTRMMEIYUQN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 353.55, ALogP 6.51, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): CN(CCCOc1ccc([N+](=O)[O-])cc1)C(=O)c1cnc(CC(=O)c2cccs2)nc1
InChIKey: FJTAEXLOOHICDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.48, ALogP 3.41, HBA 8, HBD 0, PSA 115.53, QED 0.21
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCC(c3ccncc3F)CC2)c1
InChIKey: VTESKQIPCVPXGS-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 357.43, ALogP 3.88, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2[nH]c(=O)n(C)c2c1
InChIKey: KWXXUSLTICNDAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 333.37, ALogP 1.68, HBA 5, HBD 2, PSA 93.19, QED 0.76
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ccc(F)cc3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIKey: ABDCVAAWZNLXJK-JWQCQUIFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 578.74, ALogP 5.3, HBA 7, HBD 1, PSA 103.16, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cc(-c2ccccc2)c2c(N)ncnc21
InChIKey: SHKICKMBMVUYJV-NJVYLJTFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 808.64, ALogP 2.91, HBA 18, HBD 6, PSA 283.9, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RTDGLSRULFVAFC-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 0.1318 nM (pChEMBL 9.880000114440918)
Descriptors: MW 498.54, ALogP 1, HBA 11, HBD 4, PSA 152.88, QED 0.35
Compound (SMILES): C=CCOC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: VQQCCBQHEIZHIS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 504.38, ALogP 6.18, HBA 4, HBD 1, PSA 71, QED 0.41
Compound (SMILES): CCc1c(-c2csc(C3CCNCC3)n2)[nH]c(C)c1C(C)=O
InChIKey: PAUXHDCRDIQMRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 317.46, ALogP 3.68, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CC#CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
InChIKey: ZOTMJRUPFXOSKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 153.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 458.52, ALogP 2.29, HBA 6, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1c[nH]c2ccccc12)C(N)=O
InChIKey: VAJXCOOOHQEYIJ-DWUWLRCLSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1601.96
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1SCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VDGACBUPWCSUAZ-CAFPUMNPSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 652.69, ALogP -3.3, HBA 19, HBD 8, PSA 296.47, QED 0.08
Compound (SMILES): Cn1cncc1C#CCN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1
InChIKey: BWDIUCBHKQPJNL-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 465.4, ALogP 5.09, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): O=P([O-])(OC1=Cc2cc(Cl)ccc2Sc2ccccc21)OC1=Cc2cc(Cl)ccc2Sc2ccccc21.[Na+]
InChIKey: XTPKPWDPKIHDCB-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 583.45, ALogP 9.75, HBA 5, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1CCC1
InChIKey: IQAAAODLPLVLBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.4, ALogP 4.36, HBA 7, HBD 1, PSA 87.5, QED 0.58
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(/C=C/c3ccc(OCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCN4CCC(Oc5ccccc5Cc5ccccc5)CC4)C(C)C)C(N)=O)cc3)=[N+]1[B-]2(F)F
InChIKey: LCCSNJXNSDFJQI-ZEZSNTLFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1216.21
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccc(-c7ccccc7)cc6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: KGCQPNZLZFAINN-YHOFCQOESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 825.63, ALogP 1.6, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Br)cc32)cc1N1CCNCC1
InChIKey: YTIZPNXHBYIGNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 500.37, ALogP 4, HBA 6, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): O=C(CC1CN(c2cn[nH]c(=O)c2Cl)C1)NCc1ccccc1C(F)(F)F
InChIKey: IKYMGXGWHFRVCZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.79, ALogP 2.58, HBA 4, HBD 2, PSA 78.09, QED 0.81
Compound (SMILES): Cc1cccc(C2NC(=O)c3c(Cl)cccc3N2)c1C
InChIKey: VQRNXAWCBAQDHZ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 286.76, ALogP 3.81, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): C[C@H]1C[C@H](C)Oc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: OKPHKEBKWFZNHM-RYUDHWBXSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 409.88, ALogP 4.17, HBA 7, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): Cc1c(/C=C/c2nc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: DYESZMWZLOVLIR-UXBLZVDNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 to 24 hrs by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.53, ALogP 4.94, HBA 6, HBD 3, PSA 100.91, QED 0.38
Compound (SMILES): CC(O)COC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OQSFYLORJNENFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 357.41, ALogP 1.07, HBA 8, HBD 3, PSA 131.61, QED 0.66
Compound (SMILES): c1ccc(COc2ccc(-c3cc4c(N5CCCNCC5)ncnc4[nH]3)cc2)cc1
InChIKey: DKJMAHWEERHXQP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 399.5, ALogP 4, HBA 5, HBD 2, PSA 66.07, QED 0.53
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: IXQMIHWLSWEYPU-SIXPOYHZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1135.43
Compound (SMILES): Cc1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(O)c(=O)[nH]1
InChIKey: HARJZNXLTYNFLO-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.15, ALogP 2.02, HBA 4, HBD 3, PSA 95.08, QED 0.8
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1C1CCCN(C)C1
InChIKey: YFEGRGXPXAYBGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 441.36, ALogP 5.84, HBA 5, HBD 1, PSA 54.18, QED 0.42