lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1
InChIKey: UWIJVELUZWBFEU-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.48, ALogP 3.66, HBA 6, HBD 2, PSA 82.76, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2CC(=O)NCC1CC1
InChIKey: CNVWMBZBRFRGIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.51, ALogP 2.36, HBA 5, HBD 1, PSA 55.73, QED 0.76
Compound (SMILES): CC(=O)CCc1c[nH]c2c(C(N)=O)cc(-c3ccccc3)cc12
InChIKey: UZHLSTDUAOEZJA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 306.37, ALogP 3.46, HBA 2, HBD 2, PSA 75.95, QED 0.76
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)cc2)SC1=S
InChIKey: NHLPUJOIZWQBTM-ATVHPVEESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system using pNPP as substrate
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 399.49, ALogP 3.59, HBA 5, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCOC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: RDZYRYFHANZRLQ-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 793.93, ALogP 6.24, HBA 9, HBD 5, PSA 195.9, QED 0.1
Compound (SMILES): CN(C)CCCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: OTJCUPAITLBALS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCOc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: LVTKYEDEEITQKT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.48, ALogP 3.86, HBA 6, HBD 0, PSA 61.14, QED 0.58
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4C[C@@](C)(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIKey: BXZODUUCJBMAQB-CHOKWEPUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 488.64, ALogP 4.52, HBA 7, HBD 4, PSA 103.58, QED 0.37
Compound (SMILES): O=C(O)c1cccc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1
InChIKey: HMFOGXNVKKKQKC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.82, ALogP 2.77, HBA 4, HBD 1, PSA 70.08, QED 0.87
Compound (SMILES): COc1cccc(COc2ccc3cc(/C=C4\SC(=S)N(C(Cc5c[nH]c6ccccc56)C(=O)O)C4=O)ccc3c2)c1
InChIKey: LEGWJIYLIPGARI-MNDYBZJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 594.71, ALogP 6.81, HBA 6, HBD 2, PSA 91.86, QED 0.14
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3ccccc32)cc1OCc1cccnc1
InChIKey: HPYATRFIYRCQMP-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.22
Compound (SMILES): CC(=O)NCCN(C)C(=O)c1nn(C)c2c1COc1ccccc1-2
InChIKey: KWEYMLPVOSDELT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 1.19, HBA 5, HBD 1, PSA 76.46, QED 0.91
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccncc3)nc3cnccc23)cc1
InChIKey: HMLHOZNSVHLGMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 313.36, ALogP 4.14, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1cccc(C(F)(F)F)c1
InChIKey: CFRHGUQVCSNUMP-QXVCYJJISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 4861 nM (pChEMBL 5.309999942779541)
Descriptors: MW 545.69, ALogP 8.46, HBA 4, HBD 0, PSA 47.89, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc(N)c(/C=C3\SC(=N)NC3=O)c2)cc1
InChIKey: BUISTUZYCBVUDY-QPEQYQDCSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.46, ALogP 1.84, HBA 7, HBD 4, PSA 138.03, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F
InChIKey: RNNMEBBKOGVZAZ-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.87, ALogP 6.26, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): O=C(NCC1CCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RCDMVIPUKIZOGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 564.52, ALogP 6.25, HBA 6, HBD 2, PSA 87.97, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2cccc(Cl)c2)nn1)C(=O)NO
InChIKey: LIVKHUSQKCSDPR-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 380.84, ALogP 1.64, HBA 6, HBD 4, PSA 121.17, QED 0.43
Compound (SMILES): O=C(Nn1cnnc1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: LQPCKWAFVFOZSV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 445.81, ALogP 3.14, HBA 6, HBD 2, PSA 105.98, QED 0.63
Compound (SMILES): C#Cc1cccc(N(O)C(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1
InChIKey: DNHXPPJCZZCCCC-GJZGRUSLSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Competitive inhibition of human Glyoxalase-1 using GSH and MGO as substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 448.43, ALogP -0.95, HBA 7, HBD 6, PSA 199.36, QED 0.13
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIKey: SPTBSRXDWQDJKA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 517.49, ALogP 3.44, HBA 6, HBD 0, PSA 70.16, QED 0.56
Compound (SMILES): Oc1ccccc1CCNc1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: VNZAOMMAQOMKLS-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.47, ALogP 1.51, HBA 8, HBD 2, PSA 82.98, QED 0.77
Compound (SMILES): Cc1cc(OCC2CCCO2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: WIJPENARPNXJLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 333.41, ALogP 2.97, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): COc1ccccc1Cn1cnc2sc3c(c2c1=O)CCN(C(=O)OC(C)(C)C)C3
InChIKey: YWRHPUXMSHPQKV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.53, ALogP 3.81, HBA 7, HBD 0, PSA 73.66, QED 0.64
Compound (SMILES): Cc1nc2[nH]c(C3CC3)nc2cc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1
InChIKey: MSSSXMLWGZFBGI-FGJOCGMUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin preincubated for 15 mins followed by MeOSuc-Ala-Phe-Lys-AMC substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 641.18, ALogP 5.06, HBA 6, HBD 6, PSA 174.44, QED 0.13
Compound (SMILES): Oc1cccc(Nc2nc(/C=C/c3cc4c(cc3Br)OCO4)nc3ccccc23)c1
InChIKey: YVXSYYKMNOMLIT-CMDGGOBGSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.3, ALogP 5.74, HBA 6, HBD 2, PSA 76.5, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(CC(=O)c3ccc(Cl)cc3)nn2)cc1
InChIKey: SSOAVWNAOMKQNW-OCKHKDLRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 470.96, ALogP 3.88, HBA 8, HBD 1, PSA 86.11, QED 0.32
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1
InChIKey: AGMBUPICHWEOJW-OAQYLSRUSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.61, ALogP 5.87, HBA 5, HBD 1, PSA 67.35, QED 0.39
Compound (SMILES): Cc1cc(OCCN(C)C)nc(NCc2ccccc2)n1
InChIKey: PXSYMZRJSSXNBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 286.38, ALogP 2.34, HBA 5, HBD 1, PSA 50.28, QED 0.85
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(Cl)c2)Oc2cc(Cl)cc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: OMEIIAQBZGMSOK-PKTNWEFCSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.711 nM (pChEMBL 9.149999618530273)
Descriptors: MW 757.54, ALogP 5.74, HBA 7, HBD 3, PSA 146.62, QED 0.13
Compound (SMILES): OCCCC#Cc1ccc(OCC2(Cc3cccc(Cl)c3)CCCNC2)cn1
InChIKey: GBVDQQXFSRREBZ-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki > 67.7 nM (pChEMBL 7.169000148773193)
Descriptors: MW 398.93, ALogP 3.85, HBA 4, HBD 2, PSA 54.38, QED 0.55
Compound (SMILES): O=C1Nc2cc(NCC(O)CCl)cc3cccc1c23
InChIKey: GJTQRBFGQJENLO-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using N-(His)6-LC3B(L123C)Biotin as substrate preincubated for 30 mins and measured after 1 hr by AlphaScreen method
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 276.72, ALogP 2.42, HBA 3, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NCc3cccnc3)CCCC(C)(C)[C@@H]1CC2
InChIKey: STOJTVHGCGNKRX-RXFWQSSRSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.57, ALogP 4.94, HBA 4, HBD 3, PSA 82.45, QED 0.61
Compound (SMILES): C[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: FIYRMJQOCZPRRB-XGTHPNSRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 761.01, ALogP 8.2, HBA 6, HBD 4, PSA 159.1, QED 0.11
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: QLEFNEGWPWUOEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 326.28, ALogP 1.81, HBA 5, HBD 2, PSA 92.16, QED 0.57
Compound (SMILES): O=C(CC(O)(C(F)(F)F)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: XSVMAYMXSULLOY-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 602.86, ALogP 6.74, HBA 3, HBD 2, PSA 62.22, QED 0.29
Compound (SMILES): CCc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: YJFZNIDOVZTDMX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.49, ALogP 3.66, HBA 5, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIKey: HVZJCIZSFTWSMN-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 402.46, ALogP 3.14, HBA 7, HBD 2, PSA 123.19, QED 0.63
Compound (SMILES): O=C(CCNCc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: ZBFLTFRNTVFUKA-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 30 mins by liquid scintillation spectrometry
Measurement: Ki = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 323.44, ALogP 2.52, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)ccc5F)cc4)c12)CCC3
InChIKey: WXFMAQFOQKJWIK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 469.44, ALogP 4.83, HBA 5, HBD 2, PSA 85.83, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: QDNFQHRZXWGYKH-DGCLKSJQSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): CCn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
InChIKey: PMTMCJMJTZAGJH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 504.6, ALogP 2.4, HBA 10, HBD 2, PSA 113.05, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(OC2CCN(c3nnc(NC(=O)C4CCC4)s3)CC2)s1
InChIKey: CBIGQAHWNQMXBJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.62, ALogP 3.36, HBA 10, HBD 2, PSA 122.23, QED 0.48
Compound (SMILES): CC(C)Nc1nc(C(=O)N(C)C)c(C#N)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: OPTDUMDJBXAGPL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 444.49, ALogP 3.2, HBA 7, HBD 1, PSA 94.38, QED 0.73
Compound (SMILES): O=C(C1CCC1)N1N=CCC1c1ccccc1
InChIKey: BULOQKINPKUMDS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 228.29, ALogP 2.75, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: FECGNZAYTJHJIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 606.65, ALogP 5.93, HBA 6, HBD 3, PSA 112.24, QED 0.23
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12
InChIKey: NSSHMSRIOYOKOP-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/bicarbonate exchange by measuring decrease in cytoplasmic alkalinization by BCECF probe-based fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 406.36, ALogP 4.63, HBA 4, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): COCCNc1c(-c2nc[nH]c2C)nc2ccccn12
InChIKey: IJPBECWEOIZLRQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 271.32, ALogP 2.09, HBA 5, HBD 2, PSA 67.24, QED 0.7
Compound (SMILES): NCc1cc(O[C@H]2CCCN(C(=O)c3cncnc3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: FEBBBQIHGOXJGJ-ZOWNYOTGSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 381.36, ALogP 2.03, HBA 6, HBD 1, PSA 94.23, QED 0.87
Compound (SMILES): COc1ccccc1-n1cc(-c2ccccc2Sc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: FMVQKACKTVJPRA-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.45, ALogP 5, HBA 7, HBD 0, PSA 83.08, QED 0.33
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: SUFXXEIVBZJOAP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.06, ALogP 5.56, HBA 6, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c(F)c1
InChIKey: CIPHZDZSYHEQJQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.47, ALogP 3.82, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): Cn1nccc1-c1ccc2nnn(-c3cccc(O)c3)c2c1
InChIKey: BXEKXFHKCROTOF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.31, ALogP 2.53, HBA 6, HBD 1, PSA 68.76, QED 0.62
Compound (SMILES): C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2cccc(O)c2)n1
InChIKey: KCARNVORCYCGDH-LBPRGKRZSA-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 preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.44, ALogP 1.62, HBA 7, HBD 1, PSA 92.62, QED 0.88
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: VNCNIMOILJQAGJ-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant His-tagged CECR2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 335.41, ALogP 3.27, HBA 3, HBD 1, PSA 58.1, QED 0.73
Compound (SMILES): S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc1cccc(Cl)c1
InChIKey: WLRATFYHLBGJRT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 386.93, ALogP 4.3, HBA 4, HBD 2, PSA 41.36, QED 0.52
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ULFZLABZBCEJFK-SSNNPWOKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 754.11, ALogP 10.67, HBA 5, HBD 3, PSA 130, QED 0.08
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1Cl
InChIKey: DXEPHVMGOMPNPS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 393.8, ALogP 4.78, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): COc1ccc(C(=O)CNc2ccc3oc(=O)ccc3c2)cc1
InChIKey: NGGRBSLMIDZMRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 309.32, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.58
Compound (SMILES): CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: TZGRGSUVKBRDCV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 392.54, ALogP 4.15, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN3CCN(C)CC3)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YTPORTKEKSADLI-PUNYWUMCSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 738.97, ALogP 2.53, HBA 10, HBD 6, PSA 164.06, QED 0.17
Compound (SMILES): O=C(C/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccc1
InChIKey: NJPUSWNMBFGIGA-JXMROGBWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.48, ALogP 4.99, HBA 2, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): CC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3[C@H](O)C[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O
InChIKey: NILGDURLWXORBA-FSMXUXCPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30080 nM (pChEMBL 4.519999980926514)
Descriptors: MW 530.75, ALogP 5.38, HBA 6, HBD 2, PSA 93.06, QED 0.38
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CNCC12C(c1cccc([N+](=O)[O-])c1)C(Cc1c[nH]c3ccccc13)NC21c2ccccc2C2N=c3ccccc3=NC21
InChIKey: SBXYJYXTZRSKMK-VUTHCHCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 741.81, ALogP 5.8, HBA 9, HBD 3, PSA 167.92, QED 0.11
Compound (SMILES): N#Cc1c(F)c(F)c(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c(F)c1F
InChIKey: TVTALLJBZDAPSI-LCWWKBHCSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Binding affinity to Escherichia coli full-length FimH by competitive fluorescence polarization assay
Measurement: Kd = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.77, ALogP 1.61, HBA 7, HBD 4, PSA 123.17, QED 0.4
Compound (SMILES): COc1cc(C=O)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: SPXYSXPNEVBBRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.44, ALogP 3.25, HBA 9, HBD 0, PSA 105.68, QED 0.21
Compound (SMILES): CCCN1C(=O)[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: QEOAFJWYKLKPMK-VIPLHTEESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.5, ALogP 2.11, HBA 5, HBD 1, PSA 106.77, QED 0.77
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F
InChIKey: HVQSEOZJAAHXGL-BSXAWMFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 447.43, ALogP 4.93, HBA 3, HBD 2, PSA 69.22, QED 0.43
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: CCQLYJZEWHWASR-LJQANCHMSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.63, ALogP 5.52, HBA 7, HBD 2, PSA 94.97, QED 0.29
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: QVMSRQKNYSRTFE-WNPJFDSESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1646.9
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCCNC4)c3)ccc2Cl)co1
InChIKey: NGNDVPWJZBCPIC-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 386.84, ALogP 2.95, HBA 7, HBD 3, PSA 111, QED 0.64
Compound (SMILES): CN(C)C(=O)c1ccc(-n2ccc3cnc(N)nc32)cc1C#CC(C)(O)c1nccs1
InChIKey: NXPIEWYJLPDCCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.51, ALogP 2.42, HBA 8, HBD 2, PSA 110.16, QED 0.48
Compound (SMILES): COc1cccc([C@@H](CCN2CCOCC2)NC(=O)c2ccc(-c3ccnc(F)c3)cc2)c1
InChIKey: RURMYELSAFPPJN-XMMPIXPASA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 449.53, ALogP 4.09, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): COc1cc(C(F)(F)F)nc2ccc(COc3ccc(OCc4ccc(F)cc4)c(/C=C(\CC4CC4)C(=O)O)c3)cc12
InChIKey: ANCKLXCUCJSKHW-OEAKJJBVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 581.56, ALogP 7.83, HBA 5, HBD 1, PSA 77.88, QED 0.14
Compound (SMILES): N#Cc1ccc2cc3c(=O)n(-c4ccc(Cl)cc4)c(=O)nc-3n(-c3cccc(O)c3)c2c1
InChIKey: AVOXABZCDRMJFC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 440.85, ALogP 3.87, HBA 7, HBD 1, PSA 100.91, QED 0.42
Compound (SMILES): Cc1cnc(CNC(=O)c2nc(CCNCc3nc4ccccc4[nH]3)sc2Cl)nc1
InChIKey: LHKQAWKJTFRAKP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 441.95, ALogP 3.03, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CCO)CC5)ncn4)s3)cc2)no1
InChIKey: QXQQZNBKCANEIH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 535.63, ALogP 3.65, HBA 11, HBD 4, PSA 144.57, QED 0.25
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)n1cnc2ncnc-2c1
InChIKey: UPVQWILPFQUQNS-XLUWADSXSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 352.27, ALogP 1.34, HBA 10, HBD 2, PSA 168.06, QED 0.23
Compound (SMILES): C=CCN1CC#CC[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: GSAGXUGQXZHAJH-OFQIEBQCSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 767.93, ALogP 0.29, HBA 8, HBD 8, PSA 233.64, QED 0.11
Compound (SMILES): Cc1ccc(C2CC=NN2C(=O)C(C)(C)C)cc1
InChIKey: COPPPPNYFFXBEN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 244.34, ALogP 3.3, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): Cc1cccc(S(=O)(=O)Oc2ccc3c(C)c(CC(=O)O)c(=O)oc3c2C)c1
InChIKey: KKGYRUCCQMQFCE-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.42, ALogP 3.11, HBA 6, HBD 1, PSA 110.88, QED 0.52
Compound (SMILES): CCCn1nnc2c(Br)cccc21
InChIKey: LUVYLCGMKWSCFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 240.1, ALogP 2.6, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): CNC(=O)Nc1cc(Oc2ccccc2)ccn1
InChIKey: RJBBFBBZBQOMKF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 243.27, ALogP 2.63, HBA 3, HBD 2, PSA 63.25, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(Sc1ccccc1F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: AJJJGLHJXZOKIV-HOSYDEDBSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.48, ALogP 0.57, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(C)C)C(C)C
InChIKey: XHVGLEFDFXXGGG-GVMXNPTPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2419.87
Compound (SMILES): CNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIKey: ZMLWGEHWECDGGA-RLZVPWTLSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.25, ALogP 0.37, HBA 5, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): CCCC1C(C(=O)Nc2cc(Cl)ccc2Cl)=C(C)NC2=C1C(=O)CCC2
InChIKey: IIXZJMYGKNKDGN-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 393.31, ALogP 5.23, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)c1c[nH]c2ccccc12
InChIKey: HACCNYQVLMTKJL-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 306.32, ALogP 2.78, HBA 3, HBD 1, PSA 62.4, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(O)cc2)c1
InChIKey: YGKJIAFAFOPKCR-FMQUCBEESA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 13730 nM (pChEMBL 4.860000133514404)
Descriptors: MW 397.41, ALogP 3.03, HBA 6, HBD 2, PSA 121.9, QED 0.38
Compound (SMILES): CNc1nccc(-c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c23)c1Cl
InChIKey: FUKFQTMBAFQLBS-MEDUHNTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 458.95, ALogP 1.75, HBA 9, HBD 3, PSA 126.98, QED 0.54
Compound (SMILES): Cn1nccc1-c1cc2c(cc1F)Nc1ncc(F)cc1CN2C(=O)C1CCN(CC(F)(F)F)CC1
InChIKey: RAZJGPHPTSDPME-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) by kinase-Glo luminescent assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 506.48, ALogP 4.62, HBA 6, HBD 1, PSA 66.29, QED 0.53
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XQCKORKKKRMTLY-WQMHDHFASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2946.62
Compound (SMILES): O=C(CCCN1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(F)cc1
InChIKey: IROBXMJJTSKRFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
InChIKey: QYDZWEQXQBHPRJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.45, ALogP 3.74, HBA 7, HBD 1, PSA 107.2, QED 0.46