lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOC/C=C\C2
InChIKey: VDKSKRFXAZZPNE-UPHRSURJSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 446.41, ALogP 4.38, HBA 7, HBD 2, PSA 84.85, QED 0.42
Compound (SMILES): C[C@H](C(=O)N[C@@H](C(=O)NCc1ccco1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: OPPHIUQQTMPPLZ-UQBPGWFLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 446.55, ALogP 4.74, HBA 4, HBD 2, PSA 80.57, QED 0.47
Compound (SMILES): C[C@H]1C[C@@H]1n1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: HJCQGUZQMVXNPT-WKEGUHRASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 290.32, ALogP 2.43, HBA 5, HBD 1, PSA 55.09, QED 0.7
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(Cl)c(F)c1
InChIKey: PRASIVWMMGLKBL-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 446.23, ALogP 5.75, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): C[C@H](NCc1ccc(OCCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O
InChIKey: UUCSSYKNRCGJHQ-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 602.22, ALogP 6.07, HBA 6, HBD 2, PSA 75.76, QED 0.16
Compound (SMILES): CCCCCCCC(=O)Nc1cc(NC(=N)N)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: YFKSRHSJFVAXDN-UIOOFZCWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 700.82, ALogP 1.56, HBA 8, HBD 8, PSA 252.98, QED 0.06
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MVNJEOWUACVYQG-XLIKFSOKSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 958.09, ALogP -7.34, HBA 15, HBD 17, PSA 462.47, QED 0.02
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2cccnc2OC)nc1C#N
InChIKey: WKXRYMCWFRFGGI-YADHBBJMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 38080 nM (pChEMBL 4.420000076293945)
Descriptors: MW 506.65, ALogP 4.17, HBA 7, HBD 2, PSA 124, QED 0.41
Compound (SMILES): Cc1cc2nc(N3CCC(Oc4ccc(OC(F)F)cc4F)CC3)c(N[C@@H]3CCOC3)nc2cn1
InChIKey: TUCDKGMNNMIXHT-OAHLLOKOSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.5, ALogP 4.32, HBA 8, HBD 1, PSA 81.63, QED 0.53
Compound (SMILES): O=S1(=O)CCc2c(CN3CCN(Cc4ccccc4)CC3)nn(-c3ccccc3F)c2O1
InChIKey: SPJCOHGYSGMTCB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 456.54, ALogP 2.59, HBA 7, HBD 0, PSA 67.67, QED 0.55
Compound (SMILES): O=C1/C(=N\N=c2\[nH]c(-c3ccc([N+](=O)[O-])cc3)cs2)c2cc(Cl)ccc2N1Cc1ccccc1
InChIKey: LKKQBEQISSNARC-QYQHSDTDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.94, ALogP 5.16, HBA 6, HBD 1, PSA 103.96, QED 0.31
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: AWVXRDOQCOHYDO-NXDWNWMYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 537.63, ALogP 5.13, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): Cc1cc(NC2CCc3ccc(Cl)cc3C2)n2nc(C(F)(F)F)nc2n1
InChIKey: YJDJCBSJATZFEX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His6-tagged human DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.79, ALogP 4.07, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: UFLKOHXZUYAESL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(c2ccc(C)cc2)NC(=O)N1
InChIKey: BCDBSYJBKQOZRH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5 days by spectrophotometric method
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 494.5, ALogP 2.31, HBA 5, HBD 6, PSA 173.93, QED 0.31
Compound (SMILES): COc1cc(-c2cccc3nc(Cc4nc5nc(F)ccc5[nH]4)cn23)c(Cl)cc1Cl
InChIKey: QWDIJJGTHYFQEZ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GW9
Assay: Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 442.28, ALogP 5.32, HBA 5, HBD 1, PSA 68.1, QED 0.38
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cc(C(=O)N2CCCC2)[nH]n1
InChIKey: MVIQAXPKPANAOP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 435.43, ALogP 1.64, HBA 5, HBD 2, PSA 107.63, QED 0.66
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ncccn3c2=O)cc1
InChIKey: BNLIIEZGBVLBGC-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.35, ALogP 1.08, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): Cc1cn([C@H](C)[C@H]2CCNC[C@@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-FOGDFJRCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): Cc1c(-c2ccc3c(c2)/C(=C/c2cc4ccccc4[nH]2)C(=O)N3)cnc2c1NCCO2
InChIKey: KFVZXCHTNGIEQC-UNOMPAQXSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human HPK1 expressed in baculovirus infected insect cells using SRKS1 peptide as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by TR-FRET assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 408.46, ALogP 4.84, HBA 4, HBD 3, PSA 79.04, QED 0.42
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCCCC3)nc12
InChIKey: BZOJMFUQVIRUQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.48, ALogP 3.16, HBA 6, HBD 1, PSA 66.93, QED 0.89
Compound (SMILES): Fc1cccc(COc2nc3ccccc3s2)c1
InChIKey: UMSCWVJSESXZLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 259.31, ALogP 4.01, HBA 3, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: BILDFICXNAKOMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 4.3, HBA 5, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CN(CCc1cccs1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: LHXACLAZBWQBJW-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 401.54, ALogP 2.19, HBA 7, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2-c2ccc3ccccc3c2)n1
InChIKey: BIACSSXDUXVEGP-QFIPXVFZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.57, ALogP 5.04, HBA 5, HBD 1, PSA 86.09, QED 0.39
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)c(Br)c4CC[C@@H]23)CC1
InChIKey: DRERFJVRCHOICI-AXCGGZJNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat (unknown origin)
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 732.48, ALogP 6.98, HBA 4, HBD 1, PSA 91.75, QED 0.26
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(N)C3)cc2)nc2sccc12
InChIKey: LYHAJVXVRLCNNZ-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into wild type RT measured after 1 hr by ELISA
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 496.64, ALogP 6.31, HBA 8, HBD 2, PSA 100.09, QED 0.3
Compound (SMILES): CCOc1cc2nc(CCC(C)(C)C(=O)OC)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: HZWJTPQMGLFQCE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human full length N-terminal His6-tagged recombinant IRAK4 expressed in baculovirus-infected Sf21 cells by Z'-LYTE assay
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 492.5, ALogP 4.77, HBA 7, HBD 1, PSA 95.34, QED 0.46
Compound (SMILES): COC(=O)C(C)(C)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: RSSGOEHWONBEKT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.4, ALogP 2.74, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CN1c2cccc(O)c2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21
InChIKey: BKYCMCVWWVNOOP-GOSISDBHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21 incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 3.02, HBA 3, HBD 2, PSA 59.57, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIKey: ZVNONGKMYAONBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.59, ALogP 0.9, HBA 8, HBD 2, PSA 121.52, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2CC(=O)N(C)C)cc1F
InChIKey: TZTOOUJPKQXRIK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 407.45, ALogP 1.74, HBA 8, HBD 1, PSA 98.46, QED 0.75
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N[C@@H](C)C4CC4)CC3)nc12
InChIKey: GAHVGOBOSRJIBA-NSHDSACASA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 470.52, ALogP 4.17, HBA 6, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1cccc(F)c1
InChIKey: DNHMZDNPGFIFNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 529.6, ALogP 5.04, HBA 6, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CC(=N)c1c(O)c2ccccc2oc1=O
InChIKey: AXPPRQQWMUYKLG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 203.2, ALogP 1.89, HBA 4, HBD 2, PSA 74.29, QED 0.55
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1nc2ccccc2s1
InChIKey: JVOQXLVMVACFAH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 498.65, ALogP 5.63, HBA 6, HBD 2, PSA 66.49, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1OC
InChIKey: RCFOZHUZCCYHRD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 554.65, ALogP 5.51, HBA 8, HBD 0, PSA 95.78, QED 0.33
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCC[C@H](Oc2ccccc2)C1
InChIKey: JOLHNCATQIAQLA-INIZCTEOSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to polybromo-1 (3) (unknown origin) by ITC analysis
Measurement: Kd = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 362.43, ALogP 3.48, HBA 6, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NCCO)n[nH]c4c3)c(Cl)c2)c1=O
InChIKey: UOVKGICCJYEBQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 422.87, ALogP 3.06, HBA 5, HBD 3, PSA 100.01, QED 0.46
Compound (SMILES): COc1cccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)c1
InChIKey: LRIKTDRCLNJXMA-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.41, ALogP 4.55, HBA 5, HBD 2, PSA 67.27, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: XXVSQSOIIVGFNA-GHMZBOCLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.44, ALogP 1.44, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): COc1cc(CN(CCCN2C(=O)c3cccc4cccc(c34)C2=O)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: VBJXVRAUDLCCKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 14330 nM (pChEMBL 4.840000152587891)
Descriptors: MW 526.59, ALogP 4.96, HBA 7, HBD 2, PSA 99.54, QED 0.28
Compound (SMILES): N#Cc1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc12
InChIKey: LNPYRYOJRYQREZ-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 436.5, ALogP 4.25, HBA 6, HBD 0, PSA 60.23, QED 0.72
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(C2CCCCC2)N(c2ccc(-c4ccon4)cc2)C3=O)cc1
InChIKey: WNHICKUSRNXTNF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.53, ALogP 6.02, HBA 5, HBD 1, PSA 84.25, QED 0.4
Compound (SMILES): CC1(C)NC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O
InChIKey: MDHZTJZHWWJUND-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.67, ALogP 3.19, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: QIPITYDFCNZYPW-HESOAQJPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 2102.32
Compound (SMILES): CN1C[C@H]1CCCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: MXMBDEWJZTWBBA-OSTACIAISA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 443.59, ALogP 5.6, HBA 4, HBD 2, PSA 52.7, QED 0.23
Compound (SMILES): Cc1cc(F)cc(-c2c([C@H](C)Nc3nc(N)nc(N)c3C#N)cc3ccc(F)cn3c2=O)c1
InChIKey: RXEMDKKYLHPSAP-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.45, ALogP 3.55, HBA 8, HBD 3, PSA 135.12, QED 0.44
Compound (SMILES): COC(=O)/C=C/c1ccc(O)c(O)c1SCCC(S)CCCCC(=O)O
InChIKey: TZLMQQHLWUJUKR-VQHVLOKHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human HBL cell extract using L-DOPA as substrate measured every 10 mins for 1 hr by MBTH based spectrophotometric method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 400.52, ALogP 3.71, HBA 7, HBD 4, PSA 104.06, QED 0.11
Compound (SMILES): CN(CCN(C)S(=O)(=O)c1ccc(C#N)cc1)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIKey: LNMBDKZTZYARJL-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Inhibition of human RANKL-induced osteoclastogenesis in RANKL cultured mouse bone marrow cells assessed as reduction in RANKL/M-CSF-induced TRAP activity preincubated with RANKL for 1 hr followed by cell addition and subsequent media replenishment every 48 hrs for 4 days
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 581.63, ALogP 3.05, HBA 9, HBD 0, PSA 163.69, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(NC(C)=O)c4)ccc([N+](=O)[O-])c3n2C)cc1
InChIKey: PDLALTLUKXFIGH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 537.55, ALogP 3.92, HBA 9, HBD 3, PSA 161.67, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN[C@@H](C)C2)c1=O
InChIKey: GAVPDBDIWAIUGS-BCQCSXDESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 514.67, ALogP 3.52, HBA 7, HBD 3, PSA 91.29, QED 0.4
Compound (SMILES): CC(C)COc1cc(OCc2ccccc2)cc(C(=O)N[C@H]2COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)c1
InChIKey: HJSIGEOGMFWXDR-WULLJDQYSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 837.03, ALogP 2.83, HBA 10, HBD 4, PSA 193.94, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2COC2)[C@@H](O)[C@H]1O
InChIKey: JQZXCSIXUVOYDD-QRIDJOKKSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.31, ALogP -2.46, HBA 10, HBD 4, PSA 157.64, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(N[C@H](C)[C@H]3CC[C@@H](c4ccnc5ccc(F)cc54)CC3)o2)cc1
InChIKey: VDHMRIRODLGCHR-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.53, ALogP 6.21, HBA 6, HBD 1, PSA 73.07, QED 0.38
Compound (SMILES): CN(C)c1cc(C(=O)NCC2CC2)nc(N2CCC[C@H](c3ccccc3)C2)n1
InChIKey: HSPKWMWNXWGJTO-SFHVURJKSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 379.51, ALogP 3.07, HBA 5, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): Cc1cc(C(/C=C2\OC(=O)NC2=O)C(C)C)c(=O)[nH]c1-c1ccc2cccc(F)c2c1
InChIKey: MAMQYUOJFFKZOE-JAIQZWGSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.44, ALogP 4.53, HBA 4, HBD 2, PSA 88.26, QED 0.61
Compound (SMILES): N[C@H](CO)C(=O)N1CCC(Cc2ccc(CCc3ccccc3)cc2)CC1
InChIKey: VGIDTSMYCVZBIC-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 366.51, ALogP 2.57, HBA 3, HBD 2, PSA 66.56, QED 0.79
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: YQAQFFRPWGNWEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 393.53, ALogP 3, HBA 4, HBD 1, PSA 47.02, QED 0.85
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccccn3c2=O)cc1
InChIKey: UBVWQUXLOWAGAY-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 310.36, ALogP 1.68, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cnoc1)c1ccccc1
InChIKey: ONRMHROLSBMXIV-KRWDZBQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Covalent inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-7-amidomethylcoumarin as substrate measured after 5 mins by fluorometric analysis
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 2.65, HBA 4, HBD 2, PSA 84.23, QED 0.73
Compound (SMILES): CCCCC(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIKey: IBWHPFHELRUWNO-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 305.37, ALogP 3.98, HBA 2, HBD 1, PSA 43.09, QED 0.83
Compound (SMILES): CN(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(C(=O)Nc4cccnc4)c3c2)c1
InChIKey: IKVOBHXHPOWLRJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.43, ALogP 3.37, HBA 5, HBD 3, PSA 115.9, QED 0.48
Compound (SMILES): COC1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)C1
InChIKey: RVPAXZXQSVSLMO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 361.84 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.85, ALogP 2.61, HBA 5, HBD 1, PSA 89.93, QED 0.73
Compound (SMILES): CN1CCN(CCCCCOc2cccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)C3=O)c2)CC1
InChIKey: JUFHVPKDACFHKK-SWKFRHMKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 602.71, ALogP 6.42, HBA 9, HBD 0, PSA 105.46, QED 0.1
Compound (SMILES): CC(C)Oc1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: KSWXEZXMXAVUMH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 220.23, ALogP 1.82, HBA 4, HBD 1, PSA 68.12, QED 0.86
Compound (SMILES): COc1ccc(-c2c3c4cc(OCCCN(C)C)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: PZUDZTKIFNLAIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR (696 to C terminal end) (unknown origin) using poly (Glu-Tyr) as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 569.61, ALogP 5.22, HBA 9, HBD 4, PSA 128.89, QED 0.18
Compound (SMILES): CC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: BXVBTUULDWOVOF-FQRJWFRCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.48, ALogP 4.18, HBA 6, HBD 1, PSA 92.13, QED 0.79
Compound (SMILES): Br.C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(O)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIKey: UQICNELNBMWXSV-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 541.7, ALogP 3.44, HBA 6, HBD 1, PSA 107.88, QED 0.51
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2nc(-c3ccc4ccccc4c3)no2)C(C)C)cc1
InChIKey: XIEBYNYDQJPHFB-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 443.55, ALogP 5.66, HBA 5, HBD 0, PSA 68.46, QED 0.33
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCOCCOCCNCCNc4nonc4/C(=N/O)Nc4ccc(F)c(Br)c4)c3C2=O)C(=O)N1
InChIKey: BVQZWOPTIZSOAW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as effect on kynurenine level incubated for 48 hrs by p-dimethylaminobenzaldehyde based assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 966.82, ALogP 1.85, HBA 19, HBD 6, PSA 267.79, QED 0.01
Compound (SMILES): COc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4OC)cc3C2)c1
InChIKey: GLUOKAMPEQGJDX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 405.45, ALogP 4.19, HBA 5, HBD 1, PSA 72.92, QED 0.7
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)F)s3)cnc21
InChIKey: KTDMNJGDTMUKDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured after 5 mins by Qpatch method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 2.63, HBA 6, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(NCC3CCCCC3)n2)C1
InChIKey: UHAXAMDKOQXKGN-FQEVSTJZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.63, ALogP 4.83, HBA 5, HBD 3, PSA 94.56, QED 0.52
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cc(O)cc(F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: DBRZYYXSVJPMSH-NRFANRHFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 487.58, ALogP 4.09, HBA 7, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: AFODNJLMZNSJKU-HWWQOWPSSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.26
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCOCC3)ccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: ZNCMBEYQEMXOSY-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 434.86, ALogP 1.4, HBA 8, HBD 1, PSA 93.76, QED 0.65
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZOVBRGGTLZSFEQ-VEIFNGETSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 514.63, ALogP 2.8, HBA 8, HBD 2, PSA 119.27, QED 0.39
Compound (SMILES): C=CCCCCNc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
InChIKey: RJEIZEQNHMRCSJ-LDADJPATSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 25090 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 4.99, HBA 4, HBD 2, PSA 58.56, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(Cl)c4)n2CCO3)ccn1
InChIKey: PKCYBFPHVFQMSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by MUX-MS/MS analysis
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.87, ALogP 5.1, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): O=c1ccoc2ccc(OCCN3CCOCC3)cc12
InChIKey: CKBUKPBEVCRXLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.3, ALogP 1.5, HBA 5, HBD 0, PSA 51.91, QED 0.85
Compound (SMILES): C/C=C/C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FWVUYTUHMNSOTK-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of JAK3 in mouse T cells assessed as reduction in IL2-stimulated cell proliferation measured after 72 hrs by MTS assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.5, ALogP 4.24, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(O)c(O)c3)cccc21
InChIKey: FNVSWIAQDRQQCF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 386.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 301.25, ALogP 1.76, HBA 6, HBD 3, PSA 112.9, QED 0.64
Compound (SMILES): COCCn1cnc2cc(NC(=O)c3ccccc3)cc(C(=O)NCc3cc(F)cc(F)c3)c21
InChIKey: FPLKSJDEOUBUEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.47, ALogP 4.14, HBA 5, HBD 2, PSA 85.25, QED 0.41
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: CSLQALGLKKWBBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using diclofenac as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 598.99, ALogP 5.57, HBA 9, HBD 2, PSA 131.75, QED 0.14
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3ccc(Cl)cc3)cc2)cnn1-c1ccccc1
InChIKey: QIUYSWLZSZRUOH-HKBQPEDESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 627.19, ALogP 5.81, HBA 6, HBD 4, PSA 131.14, QED 0.16
Compound (SMILES): Cc1cc2cc(NC(=O)c3ncccc3N)ccc2[nH]1
InChIKey: YKUFOOLPVXLFTP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 2.71, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)N1CCCC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: UUADBOIENWIZFV-UNMCSNQZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 486.56, ALogP 4, HBA 5, HBD 1, PSA 78.68, QED 0.69
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H]3CCC(=O)NCc4cccc(c4)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc4cccc(c4)CSCCNC(=O)[C@]4(C)CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3C)cc1
InChIKey: ZNJIVQPEHLSMGC-NFEJBCPNSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1318.61
Compound (SMILES): CCNC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIKey: GXFNESJOOAPVOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 380.46, ALogP 1.65, HBA 8, HBD 4, PSA 127.65, QED 0.57
Compound (SMILES): CC(C)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: BSWZIOYZCIOJLZ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.52, ALogP 2.38, HBA 6, HBD 1, PSA 70.59, QED 0.74
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIKey: YWQIPPURJOMWCW-CUYCEIPOSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.69, ALogP 6.65, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CC1(c2ccccc2)OC(=O)c2c1ccn(C1CC1)c2=O
InChIKey: KDOLXTLKZVXWNF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH in human HEK-293 cells transfected with ISRE-luciferase reporter gene assessed as increase in IFN-alpha mediated cellular response upto 72 hrs by luciferase reporter gene assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 281.31, ALogP 2.62, HBA 4, HBD 0, PSA 48.3, QED 0.79
Compound (SMILES): CCC(c1nc2ccc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: HKXFHHROUCHAPP-MCPYQZEQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.95, ALogP 7.37, HBA 2, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1cccnc1
InChIKey: JRNJDUDKGSZXQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 3 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 445.7, ALogP 4.75, HBA 4, HBD 1, PSA 68.29, QED 0.56
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)C(C)(C)C)cc1
InChIKey: XTXSURHVQUCGJD-SCGHQDTESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 799.9, ALogP 3.06, HBA 12, HBD 4, PSA 206.47, QED 0.11
Compound (SMILES): Clc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: XNITVWNCNFQVDG-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 223.71, ALogP 1.46, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCl
InChIKey: SUAZSPTYLUTEDZ-ORYMTKCHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of GST-tagged Pin1 (unknown origin) using Suc-Ala-pSer-Pro-Phe-pNA as substrate preincubated with enzyme for 12 hrs followed by substrate addition by chymotrypsin coupled assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 738.29, ALogP 2.38, HBA 7, HBD 5, PSA 196.03, QED 0.08
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: AINOPURVZRXYJI-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 2085 nM (pChEMBL 5.679999828338623)
Descriptors: MW 560.71, ALogP 3.55, HBA 11, HBD 2, PSA 116.57, QED 0.42