lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: JTAQYZXMANAHGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 328.34, ALogP 4.34, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C5CCCC5)n4)cc3n2)cnc1OC
InChIKey: OCQKCCHSJMAUAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 473.54, ALogP 3.75, HBA 9, HBD 2, PSA 115.56, QED 0.4
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1cccnn1
InChIKey: ONRXHVJHFORDDI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Cc1nc(-c2c(C)nn3c(-c4ccc(Br)cc4)ccnc23)no1
InChIKey: FHDWIGULMZBHAT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 370.21, ALogP 3.83, HBA 6, HBD 0, PSA 69.11, QED 0.54
Compound (SMILES): COc1cc(Cn2c(N)nc3ccccc32)ccc1OCc1ccc(OC(F)F)cc1
InChIKey: IHDRIKZFZJDLCJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.44, ALogP 4.86, HBA 6, HBD 1, PSA 71.53, QED 0.44
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BOFBLIZOSGHWAW-VULFUBBASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 510.6, ALogP 2.59, HBA 8, HBD 3, PSA 162.53, QED 0.26
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(OC)cc(F)cc3o2)cc1
InChIKey: WOFBOSXYRYKOBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.31, ALogP 3.62, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): O=C(NC1CC1)N1CCCc2c(n[nH]c2-c2cc3ccccc3[nH]2)C1
InChIKey: JSTGMSRFJJZNCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.41, ALogP 3.18, HBA 2, HBD 3, PSA 76.81, QED 0.67
Compound (SMILES): CC(C)Oc1cc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn(C(C)(C)C)c1=O
InChIKey: XNKKYAYBMKEEEF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.57, ALogP 4.27, HBA 7, HBD 1, PSA 87.38, QED 0.61
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(C(=O)N5C[C@@H]6OCCO[C@@H]6C5)n4c3)ccc2o1
InChIKey: KEUBZZZKGXCZPZ-HDICACEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 405.41, ALogP 1.96, HBA 8, HBD 1, PSA 108.12, QED 0.54
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: KXKLGXJXFJCXMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 450.31, ALogP 3.13, HBA 6, HBD 1, PSA 104.28, QED 0.6
Compound (SMILES): COc1ccc(N(C)C(=O)Cn2nnc(-c3cccc(F)c3)n2)cc1
InChIKey: DRDKHVWCJHJFOC-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.35, ALogP 2.15, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CC(C)Oc1cc2nn(C[C@H]3CCOC3)cc2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: VKKGJPKWCMWLIH-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 410.47, ALogP 2.81, HBA 7, HBD 1, PSA 87.38, QED 0.68
Compound (SMILES): C=CCN1CC[C@H](OCCCN)[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: WBFWNZOPXYBZFJ-UXHICEINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 437.56, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.34
Compound (SMILES): O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCOCCCc2cc(ccn2)-c2nc1cs2
InChIKey: KZGLLUROZWHLOJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by discoverX kinome scan assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.57, ALogP 2.7, HBA 9, HBD 2, PSA 120.26, QED 0.55
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4c(F)cccc4[nH]3)c2C12CCC2
InChIKey: NKIUFKRRLHVXNJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.41, ALogP 3.76, HBA 2, HBD 3, PSA 76.81, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(C#Cc4ccccn4)ncnc3n2C)cc1
InChIKey: NKVXNDKETASPLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 921.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 383.41, ALogP 3.02, HBA 6, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccnc3c(/C(N)=N/O)c(C)nn23)cc1
InChIKey: UODOVESKEUAVCH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 281.32, ALogP 2.11, HBA 5, HBD 2, PSA 88.8, QED 0.33
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1)c1ccccc1
InChIKey: YSPPTTVFELUAOM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.63, ALogP 5.46, HBA 3, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: RYFQWSUKGBFPGX-DCHJABOQSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 546.65, ALogP 5.58, HBA 7, HBD 2, PSA 125.1, QED 0.32
Compound (SMILES): CN(C)C(=O)CCOc1ccccc1Oc1cccn2cc(C#N)cc12
InChIKey: UENZVQQFHDXFGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.39, ALogP 3.46, HBA 5, HBD 0, PSA 66.97, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: QGAFAPTWRSCOMT-WGOQTCKBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 403.48, ALogP 4.98, HBA 4, HBD 2, PSA 83.7, QED 0.47
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)NCc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: VYUYSPPENRCFRD-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 425.53, ALogP 5.74, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)Nc3ccccc3)n2)cc1
InChIKey: AARJAUGVKVDRTO-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.99, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): C[C@H](NCc1ccccc1)c1nc2cc(C(=O)NO)ccc2n1C
InChIKey: QYUJOFDYFDOOEV-LBPRGKRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 9.22 nM (pChEMBL 8.039999961853027)
Descriptors: MW 324.38, ALogP 2.54, HBA 5, HBD 3, PSA 79.18, QED 0.5
Compound (SMILES): c1ccc2c(c1)nc(-c1ccn[nH]1)n2Cc1ccncc1
InChIKey: SDOGHXCYILULIR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 275.31, ALogP 2.87, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(Cl)cc3)CCC(=O)N12
InChIKey: RIPGQCLYBCASRL-GFNGZDJJSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 533.07, ALogP 5.02, HBA 3, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccn3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: NKDOPEFRNJXAOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 478.65, ALogP 3.34, HBA 9, HBD 2, PSA 95.23, QED 0.51
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccccc2[C@H]2C[C@@H](C(F)(F)F)CCN2)c2cc[nH]c12
InChIKey: KYGXVUSKKVTHSX-GXTWGEPZSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using H2O2 as substrate measured after 15 mins by chemiluminescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.45, ALogP 4.04, HBA 4, HBD 3, PSA 65.61, QED 0.57
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccc(F)cc1
InChIKey: MCEQBUZJYBIUIW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.47, ALogP 5.91, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CCc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)NC1COC1
InChIKey: OZVHVFDPMFPFSY-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to full length human recombinant MMP-13 using Mca-PLGL-Dpa-AR-NH2 as fluorogenic peptide substrate assessed as inhibition constant
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 522.58, ALogP 2.71, HBA 6, HBD 3, PSA 126.32, QED 0.4
Compound (SMILES): CN(C)C1CCN(C(=O)c2cnc3ccc(-c4ccc5oc(N)nc5c4)cn23)CC1
InChIKey: KNWWEXOSAULKHT-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) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 404.47, ALogP 2.89, HBA 7, HBD 1, PSA 92.9, QED 0.56
Compound (SMILES): COc1ccc(COc2ncc(Oc3ccnc(C(=O)N[11CH3])c3)cc2OC)cc1
InChIKey: GBPLIADPJUIRCB-BJUDXGSMSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.42, ALogP 3.22, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): COc1cccc(COc2ccc(Cn3c(N)nc4ccccc43)cc2OC)c1
InChIKey: VWRMLQZARDJXOG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.46, ALogP 4.26, HBA 6, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): CCCC(CCc1ccccc1)C1CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
InChIKey: FJTZZWXWVCYKTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.71, ALogP 5.89, HBA 7, HBD 2, PSA 110.52, QED 0.27
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(N4CCc5cc(C(=O)O)ccc5C4)cc32)cc1
InChIKey: ZRQWFCKXWSRFQP-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 423.56, ALogP 6.37, HBA 2, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)c3c2)C1
InChIKey: POHHLTTZWUKBKM-HOTGVXAUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.117 nM (pChEMBL 9.930000305175781)
Descriptors: MW 445.53, ALogP 2.55, HBA 6, HBD 4, PSA 124.95, QED 0.38
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(Cl)cc(OC)cc3o2)cc1
InChIKey: NPODAKQNHYDOBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.78, ALogP 4.69, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: SEYYUCIZNRPFKP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 526.64, ALogP 4.78, HBA 4, HBD 3, PSA 111.37, QED 0.35
Compound (SMILES): COc1ccc2cc(-c3n[nH]c4c3C3(CCC3)N(C(=O)NC3CC3)C4)[nH]c2c1
InChIKey: FPCKVVFFBVSDQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.45, ALogP 3.63, HBA 3, HBD 3, PSA 86.04, QED 0.65
Compound (SMILES): C[C@H](Nc1cnc2ccc(-c3ccc4oc(N)nc4c3)cc2n1)C(N)=O
InChIKey: WSGVIMNVFJIBFJ-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 499.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.37, ALogP 2.31, HBA 7, HBD 3, PSA 132.95, QED 0.52
Compound (SMILES): C=CCN1C[C@H](OCCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: BNFWJAQYVFRKRJ-VQTJNVASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 451.58, ALogP 2.72, HBA 6, HBD 2, PSA 86.05, QED 0.32
Compound (SMILES): COc1cc(F)c2c(=O)cc(-c3ccc(CC(C)C)cc3)oc2c1
InChIKey: IQKLAGWGZMUOSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.37, ALogP 4.81, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): O=C(NCC1CCNCC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: BGCICUSVYRCISF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.312 nM (pChEMBL 9.510000228881836)
Descriptors: MW 459.55, ALogP 2.67, HBA 6, HBD 4, PSA 110.96, QED 0.37
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: HYSXVIKHLSSMJN-JSGCOSHPSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 550.46, ALogP 2.52, HBA 8, HBD 2, PSA 112.68, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Oc1ccnc(/C=C/CN(C)C)c1
InChIKey: XALBFMNZSNKUKP-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 479.94, ALogP 5.94, HBA 7, HBD 1, PSA 72.4, QED 0.34
Compound (SMILES): CCNC1CCNC1
InChIKey: OPCPWFHLFKAUEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 114.19, ALogP -0.04, HBA 2, HBD 2, PSA 24.06, QED 0.53
Compound (SMILES): C=CCN1C[C@H](OCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: NMGWKXZSQCGGGA-ZWKOTPCHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment preincubated for 30 mins followed by dopamine addition and measured after 90 mins by pathhunter assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.53, ALogP 1.94, HBA 6, HBD 2, PSA 86.05, QED 0.47
Compound (SMILES): COc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccc(C)cc2)n3C)cc1
InChIKey: HWFFZESWAPUGSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 240.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.45, ALogP 3.94, HBA 5, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CCN)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O
InChIKey: KQNXNNFPDWJQRM-JOJPGPFDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Binding affinity to HIF-1alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1332.77
Compound (SMILES): NCCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: PIBFHGVGHVFUDQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 433.52, ALogP 2.41, HBA 6, HBD 4, PSA 124.95, QED 0.33
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(Cl)cc(OC)cc3o2)cc1
InChIKey: YTCMVYCDTAKWCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.79, ALogP 4.91, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(OCCC(=O)O)cc2)cc1)c1cccc(F)c1
InChIKey: ZXXUAAIIGOZQSU-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 449.52, ALogP 6.07, HBA 3, HBD 1, PSA 66.84, QED 0.39
Compound (SMILES): Cn1c(CSc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: YNXFYCXDCQQCMI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.38, ALogP 2.98, HBA 5, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): Cc1ccccc1-c1ccc2[nH]nc(CN(C)C)c2c1
InChIKey: WZRONBNNIUTGAV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U419
Assay: Inhibition of recombinant Plasmodium falciparum NMT using 3H-myristoyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 80 mins
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 265.36, ALogP 3.6, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(OCC(=O)O)cc2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: AFBCPBDHCSEDDJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 485.5, ALogP 6.56, HBA 3, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
InChIKey: WSBWKGLVMNROFG-HVNZXBJASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 559.69, ALogP 6.18, HBA 7, HBD 2, PSA 129.38, QED 0.27
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OC/C=C\COc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1
InChIKey: UGGPIPXIWDQRBE-HTRAZSPESA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) using [3H]-SAM as substrate incubated for 1 hr by scintillation counter analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 552.68, ALogP 5.73, HBA 7, HBD 1, PSA 105.59, QED 0.27
Compound (SMILES): NC(=S)N/N=C\c1ccc(=O)n(O)c1
InChIKey: BFWBXNZCGANFFR-OQFOIZHKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Binding affinity to human Tyrosinase using L-DOPA as substrate assessed as inhibition constant by Michaelis-Menten analysis
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 212.23, ALogP -0.75, HBA 5, HBD 3, PSA 92.64, QED 0.26
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cc3c(C#Cc4ccccn4)ncnc3n2C)cc1
InChIKey: PFMWDPGRKRUDBY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 2471 nM (pChEMBL 5.610000133514404)
Descriptors: MW 396.45, ALogP 3.08, HBA 6, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCC(=O)OC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)NCc6nc(C)c(C)nc6C)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIKey: SSNFYHBGGPUPPQ-YXZQVLARSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH incubated for 25 mins
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 639.88, ALogP 8.04, HBA 6, HBD 1, PSA 98.25, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(O)c3)ccn2)cc1
InChIKey: KZSUQTFUAGZIRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 in presence of ATP
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 535.67, ALogP 4.86, HBA 8, HBD 3, PSA 118.37, QED 0.25
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(-c4ccc5cc(C(=O)O)ccc5n4)cc32)cc1
InChIKey: VERJIHDPKLEMCZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 419.52, ALogP 7.02, HBA 2, HBD 1, PSA 50.19, QED 0.39
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(C#CC5CCNC5)cnc43)cc2OC)cn1
InChIKey: KXNBFQQSVWHOOC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.55, ALogP 3.43, HBA 8, HBD 1, PSA 83.32, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1
InChIKey: SAFXHAYDTMCWGA-JVWAILMASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 489.56, ALogP 3.81, HBA 8, HBD 2, PSA 128.67, QED 0.22
Compound (SMILES): O=C(Nc1nc2ccccc2s1)[C@H]1CC[C@@H](NCc2ccc3ccccc3c2)CC1
InChIKey: YAKDJACCGDDNAP-TYKWCNGQSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U419
Assay: Inhibition of recombinant N-terminal Plasmodium falciparum NMT expressed in Escherichia coli using peptide substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 415.56, ALogP 5.74, HBA 4, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Nc4ccc(Cl)cc4)s3)C2=O)cc1
InChIKey: QBPKNLRFYDBRAM-UNOMPAQXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells assessed as transactivation incubated for 5 to 10 mins by microplate reader analysis
Measurement: EC50 = 1469 nM (pChEMBL 5.829999923706055)
Descriptors: MW 440.98, ALogP 6.69, HBA 5, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): Cn1c(C(=O)Nc2ccc(Cl)cc2)cc2c(C#Cc3ccc(F)cc3)ncnc21
InChIKey: NMJMMEUBVUBIBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.83, ALogP 4.41, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NCCCCn1c(NC(=O)c2cccnc2)nc2cc(C(N)=O)ccc21
InChIKey: AZYBRTIKFORIFQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in wild type human THP1-Dual cells assessed as increase in IRF-mediated immune response incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 452.52, ALogP 3.09, HBA 7, HBD 3, PSA 141.23, QED 0.45
Compound (SMILES): COc1ccc(N(C)C(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: AISPDYQKJQSSET-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 323.36, ALogP 2.01, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: USIILAWARKIXKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CCC(N)=O)C(N)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C
InChIKey: OOWFBVXOIYHNNV-QWZCBFGJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Binding affinity to HIF-1alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1559.04
Compound (SMILES): O=C1[C@H](Cc2cnc[nH]2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: ZXICHRIOFQGVQP-RRPNLBNLSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 522.61, ALogP 3.29, HBA 4, HBD 2, PSA 101.64, QED 0.41
Compound (SMILES): Cn1c(CNc2ccccc2F)nc2cc(C(=O)NO)ccc21
InChIKey: QQKQBYCCZQWQPT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 314.32, ALogP 2.44, HBA 5, HBD 3, PSA 79.18, QED 0.51
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(S(=O)(=O)Nc4cc(F)c(C(=O)O)c(F)c4)cc32)cc1
InChIKey: XNMLARXOAPYIFQ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 485.51, ALogP 5.37, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): CC(C)Oc1cc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn(C2CC2)c1=O
InChIKey: ZKSMKZLSDKNPMN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 0.284 nM (pChEMBL 9.550000190734863)
Descriptors: MW 448.52, ALogP 3.85, HBA 7, HBD 1, PSA 87.38, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(C)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: SZEMYYYMLJAZTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 542.68, ALogP 4.95, HBA 5, HBD 3, PSA 103.53, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12)C(N)=O
InChIKey: BSQLZYLYNZVTMY-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 364.37, ALogP 1.33, HBA 7, HBD 3, PSA 141.54, QED 0.5
Compound (SMILES): NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1
InChIKey: OVRFOVZVAWIPDE-ZEQRLZLVSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium vivax (strain Salvador I)
UniProt: A5K1A2
Assay: Inhibition of recombinant Plasmodium vivax NMT
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 511.75, ALogP 2.24, HBA 6, HBD 6, PSA 159.57, QED 0.13
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)CCc5ccccc5)n4)cc3n2)cnc1OC
InChIKey: MZQJJUWAAPMRER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 509.57, ALogP 4.2, HBA 9, HBD 2, PSA 115.56, QED 0.29
Compound (SMILES): O=C(O)c1ccc2c(=O)[nH]c(Cc3cccc(Cl)c3)nc2c1
InChIKey: ZKCXRRXBYVUYSJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 314.73, ALogP 2.87, HBA 3, HBD 2, PSA 83.05, QED 0.78
Compound (SMILES): Cc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccc(F)cc2)n3C)cc1
InChIKey: VRPBKYQYTHIHLE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 1011 nM (pChEMBL 6)
Descriptors: MW 384.41, ALogP 4.07, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4ccc(Cl)c(F)c4[nH]3)c2C12COC2
InChIKey: SWPTXDYQVIBUDO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 401.83, ALogP 3.26, HBA 3, HBD 3, PSA 86.04, QED 0.62
Compound (SMILES): NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: CQAPAQGSLNVRCY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 419.49, ALogP 2.02, HBA 6, HBD 4, PSA 124.95, QED 0.35
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1N(C)C
InChIKey: GJMGXBCLOSRXOE-JXKYSLRESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.57, ALogP 5.72, HBA 6, HBD 1, PSA 86.35, QED 0.44
Compound (SMILES): CCC(Oc1cccc(F)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SEMWFTYLEKHOQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.4, ALogP 2.01, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccncc2)nc(N2CCN(C)CC2)n1
InChIKey: APQZNYUJNUPOMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 502.45, ALogP 5.38, HBA 8, HBD 1, PSA 79.3, QED 0.42
Compound (SMILES): COc1ccc2cc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c4ccc(=O)[nH]c4c3)ccc2c1
InChIKey: IWNODMMCUGDXIK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 479.54, ALogP 4.59, HBA 4, HBD 3, PSA 104.05, QED 0.34
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCN(CCO)CC3)cc2)ncc1C(F)(F)F
InChIKey: BJMQXXHLUKXBRQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (399 to 822 residues) expressed in baculovirus infected Sf9 cells incubated for 60 mins in presence of ATP by ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 521.57, ALogP 3.52, HBA 9, HBD 4, PSA 105.65, QED 0.36
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4nc(C)c(C)nc4C)CC[C@]3(C)CC[C@]12C
InChIKey: IUYZIVVHWSMHCR-SUNMMQDUSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH incubated for 25 mins
Measurement: IC50 = 2488 nM (pChEMBL 5.599999904632568)
Descriptors: MW 584.8, ALogP 8.07, HBA 6, HBD 1, PSA 89.38, QED 0.36
Compound (SMILES): C=C(C)c1cc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)ccn1
InChIKey: DOTSXRPORHEWTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.87, ALogP 6.39, HBA 6, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccccc1
InChIKey: XMJOHNIGGXOKDG-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 386.5, ALogP 5.18, HBA 2, HBD 1, PSA 63.4, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(I)cc3)CCC(=O)N12
InChIKey: LVHFRXVNALVZSK-GFNGZDJJSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 624.52, ALogP 4.97, HBA 3, HBD 1, PSA 72.96, QED 0.39
Compound (SMILES): c1cnc2c(NCC3CNCCS3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: GIJURJWFWCGLHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.56, ALogP 2.65, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): O=C(c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)N1CCCNCC1
InChIKey: ATDVQEPZUNIHOK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 445.53, ALogP 2.38, HBA 6, HBD 3, PSA 102.17, QED 0.45
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCNC(=O)CCl)ccc2Cl)c1
InChIKey: FODVGONJGOTOHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.66, ALogP 4.55, HBA 3, HBD 1, PSA 62.12, QED 0.74
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: SQSFLOCQUBGZQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.77, ALogP 4.61, HBA 4, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): CCC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YDDRYYASSGIIFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.41, ALogP 3.77, HBA 7, HBD 1, PSA 80.4, QED 0.68
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(N5C[C@@H]6OCCO[C@@H]6C5)nc4c3)ccc2o1
InChIKey: SPYYQFSRIJDCSR-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 389.42, ALogP 2.62, HBA 8, HBD 1, PSA 99.53, QED 0.56
Compound (SMILES): CNC(=O)c1cc(-c2ccccc2)sc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F
InChIKey: ALAFOINLMDDMOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (399 to 822 residues) expressed in baculovirus infected Sf9 cells incubated for 60 mins in presence of ATP by ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 554.6, ALogP 5.91, HBA 8, HBD 3, PSA 91.41, QED 0.26
Compound (SMILES): COc1cc(Cl)c2c(=O)cc(-c3ccc(OCC(C)C)cc3)oc2c1
InChIKey: JXNGLLPHCUQTTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 34630 nM (pChEMBL 4.460000038146973)
Descriptors: MW 358.82, ALogP 5.16, HBA 4, HBD 0, PSA 48.67, QED 0.63