lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1/C=C/[Si](C)(C)C
InChIKey: RFMGTTIYMHVDAH-FAGQLRNJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 349.55
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: TXIGQIHNBLCHRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 356.82, ALogP 2.97, HBA 4, HBD 2, PSA 77.15, QED 0.74
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncc2OC)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: JQDANLPONAOSDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 580.69, ALogP 5.04, HBA 10, HBD 2, PSA 109.67, QED 0.22
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CCC4[C@@H](C2)N(CC2CC2)CC[C@@]341
InChIKey: QEKFXZQIOKLMMA-IOKAECDZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin) by calcium assay
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.6, ALogP 4.28, HBA 5, HBD 0, PSA 55.15, QED 0.59
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(C)c1F
InChIKey: KORWPMHMESLCMI-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.52, ALogP 3.06, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): CNCCCc1cc(C)cc(N)n1
InChIKey: MOHLCKRYTZYOGZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 179.27, ALogP 1.12, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)C(c2ccccc2C)C(=O)N3C)cc1
InChIKey: FUNJOPJEJKUJHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 452.54, ALogP 2.59, HBA 7, HBD 2, PSA 107.53, QED 0.61
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCN2C(=O)CCc3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: ORJULAMCAJKNIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.49, ALogP 3.05, HBA 4, HBD 0, PSA 50.58, QED 0.81
Compound (SMILES): CCN1CCN(C(=O)c2ccc3nc(-c4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)[nH]c3c2)CC1
InChIKey: XGKDTJAGVPINNR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 488.59, ALogP 3.53, HBA 6, HBD 2, PSA 99.37, QED 0.39
Compound (SMILES): Cc1cc2ccn(C)c2c(C(=O)OCC(F)(F)F)c1O
InChIKey: KTPIJPGMALQQDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of full-length ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 287.24, ALogP 2.91, HBA 4, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): COc1ccc(C2(C(=O)N(C)[C@H](C)C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIKey: IAVXXMLYPUUEOX-MRXNPFEDSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.51, ALogP 3.87, HBA 4, HBD 2, PSA 87.32, QED 0.63
Compound (SMILES): O=C(O)COc1ccc(OCc2cccc(-c3ccc4ccsc4c3)c2)cc1F
InChIKey: NVQBNMPXOIMOQX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.45, ALogP 5.75, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): C/C=C1\CN2CC[C@@H]1[C@](CO)(C(=O)OC)c1[nH]c3ccccc3c1C2
InChIKey: JZKSIYFJGCTTET-BPUQSSDRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.42, ALogP 2.35, HBA 4, HBD 2, PSA 65.56, QED 0.65
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(nn3)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ZKFHMXVIVJCDFY-KHKKPXNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 2135.45
Compound (SMILES): O=C(NCCOCCOCCOCCO)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NXKUPDRFMJFCSV-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 969.15, ALogP 3.24, HBA 10, HBD 5, PSA 204.94, QED 0.07
Compound (SMILES): Cc1cnc(Nc2cccc(S(C)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: MEPRAIGNNALDJA-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.44, ALogP 3.11, HBA 8, HBD 3, PSA 129.98, QED 0.46
Compound (SMILES): Cc1cc(-c2cccc(F)c2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: WVAXBVLRFUSPMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 411.44, ALogP 5.58, HBA 6, HBD 2, PSA 96.85, QED 0.44
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCS(=O)(=O)N1CCNCC1
InChIKey: IELKOWJXZGSUDD-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 471.51, ALogP 1.57, HBA 7, HBD 3, PSA 112.13, QED 0.35
Compound (SMILES): NCc1cc(-c2ccc3c(c2)OCO3)[nH]c1C(=O)NC(CO)c1nc(S)cs1
InChIKey: QHZJNYCPWSQVKR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.5, ALogP 2.08, HBA 8, HBD 5, PSA 122.49, QED 0.39
Compound (SMILES): CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)n[nH]c3n2)CC1
InChIKey: AMADCPJVPLUGQO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.28, ALogP 3.64, HBA 5, HBD 2, PSA 83.72, QED 0.71
Compound (SMILES): CCc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccnc5)C4)cc3)n2)cc1
InChIKey: OPPCWEKKHJHSIZ-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 467.53, ALogP 4.35, HBA 6, HBD 1, PSA 101.22, QED 0.43
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccnc1C(F)(F)F
InChIKey: ULAOQOFMZICMAA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 511.5, ALogP 3.63, HBA 7, HBD 1, PSA 91.04, QED 0.37
Compound (SMILES): CCCc1nc(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c(S(=O)(=O)NC(=O)OC)s1
InChIKey: NTPPXKUWVLDJKC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 527.67, ALogP 4.78, HBA 9, HBD 1, PSA 116.07, QED 0.35
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: YJJOABOMFPGRED-JYJNAYRXSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 461.8, ALogP 2.3, HBA 5, HBD 2, PSA 93.97, QED 0.68
Compound (SMILES): OC[C@@H]1Cc2cccc(Cl)c2[C@H](c2ccccc2)N1
InChIKey: CJODZHGQJICPBV-BBRMVZONSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 273.76, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CCc1nnc(-c2cc(-c3nnc(Nc4ccc(S(N)(=O)=O)cc4)c4ccccc34)ccc2C)s1
InChIKey: MXSNZJNGATUEIG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 502.63, ALogP 5.08, HBA 8, HBD 2, PSA 123.75, QED 0.33
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCC(NC(C)=O)C3)nc12
InChIKey: KPPLCUYUCVJBTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 368.41, ALogP 3.54, HBA 4, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4cccc(C#N)c4)cc3F)c2=O)n[nH]c1=O
InChIKey: QDCBWZAARFDCJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.4, ALogP 3.81, HBA 7, HBD 1, PSA 105.7, QED 0.43
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: AYMIOSAGFUFSMC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 447.54, ALogP 3.59, HBA 6, HBD 2, PSA 88.29, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1Br)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: OWZQJMBHLGZSIX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.71, ALogP 6.09, HBA 3, HBD 1, PSA 55.13, QED 0.42
Compound (SMILES): Cc1[nH]nc(-c2ccc(OCc3nnn[nH]3)cc2O)c1Oc1ccc(F)cc1F
InChIKey: GYPNPAAEUMNCFQ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor (unknown origin) expressed in cells assessed as blockade of LPA-induced calcium mobilization measured after 120 secs by Fluo-4 NW dye based assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 400.35, ALogP 3.25, HBA 7, HBD 3, PSA 121.83, QED 0.45
Compound (SMILES): O=C(CCCCCCn1c(C(=O)NC2C3CC4CC(C3)CC2C4)nc2ccccc21)NO
InChIKey: CNJSDBOFFPQBAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 438.57, ALogP 4.05, HBA 5, HBD 3, PSA 96.25, QED 0.31
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@@H]1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-INMHGKMJSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): C#CCN(C)CCCOc1cc(NCc2ccc(/C=C/C(=O)NO)cc2)ccc1Cl
InChIKey: JWIRZQYHZOIRPQ-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) expressed in mouse GL26 cells using 14C 5-hydroxytryptamine as substrate pre-incubated for 20 mins followed by substrate addition measured after 20 mins by liquid scintillation spectroscopy
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.93, ALogP 3.8, HBA 5, HBD 3, PSA 73.83, QED 0.17
Compound (SMILES): O=C(NCC1CC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: QVCQIHDORLVVRW-AWCRTANDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 574.72, ALogP 2.91, HBA 5, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: RUZISCYMEUSGBU-HEEDHUMYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected Hi-5 insect cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate incubated for 3 to 24 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 679.68, ALogP 4.68, HBA 11, HBD 3, PSA 173.74, QED 0.1
Compound (SMILES): Cc1cc(N)c2ccccc2c1O
InChIKey: UGQFCTZXVAPVCS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human N-terminal 6x-His tagged PKM2 expressed Escherichia coli incubated for 60 mins in absence of FBP by LDH-coupled assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 173.21, ALogP 2.44, HBA 2, HBD 2, PSA 46.25, QED 0.47
Compound (SMILES): CCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cccnn3)c2)c1
InChIKey: KIQXPANGTBDFMC-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 535.65, ALogP 6.09, HBA 6, HBD 1, PSA 101.21, QED 0.29
Compound (SMILES): COc1cc2nc(N3CCN(CCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: VSEYIEDVOXUHFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infection system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 591.76, ALogP 3.91, HBA 10, HBD 3, PSA 115.32, QED 0.15
Compound (SMILES): Cl.Nc1nc2cc(-c3nc(N4CCNCC4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: JNXQEEOXTNCAQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 382.43, ALogP 0.51, HBA 10, HBD 2, PSA 118.46, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(O)CC2)C3=O)cc1F
InChIKey: QIGLCSOIUAUGES-PBPGXSGUSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.57, ALogP 3.76, HBA 5, HBD 2, PSA 82.69, QED 0.74
Compound (SMILES): CNc1nc2ccc(F)cc2n1-c1nc(-c2ccnn2C)cc(N2CCOC[C@H]2C)n1
InChIKey: DCEBVYRHDUVKRR-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of full-length recombinant human ATR/ATRIP using p53 as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.47, ALogP 2.62, HBA 9, HBD 1, PSA 85.92, QED 0.54
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cc(Cl)ccc1N3
InChIKey: MGPYPYFNRVZVRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CCc1nc(C(N)CC(C)C)nc2cc(OC)c(-c3ccncc3)cc12
InChIKey: UVWUZXXWQOOBIN-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.47, ALogP 4.31, HBA 5, HBD 1, PSA 73.92, QED 0.72
Compound (SMILES): NC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DDHRRRBBKQJRMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 7014 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.71, ALogP 1.54, HBA 2, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: IGOVNBYALNSOHR-QZCIJFHVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 972.13, ALogP 0.24, HBA 12, HBD 8, PSA 335.9, QED 0.06
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2OC)[C@H]1NC(C)=O
InChIKey: AEQWUSSTTYLLFR-QQKQFIJSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 486.63, ALogP 4.38, HBA 6, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): [2H]C([2H])([2H])Sc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(OC)CC2)c2ccc(-c3cnn(C)c3)cc12
InChIKey: PQUSFWLSUSLFIZ-IWFQWQQFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 561.75, ALogP 5.77, HBA 7, HBD 2, PSA 93.94, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC1=O
InChIKey: METYKGYVFSESFD-PTQLHCGHSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 885.12, ALogP 1.37, HBA 12, HBD 9, PSA 257.05, QED 0.17
Compound (SMILES): C/C(=C/CC/C(C)=C/CC[C@]1(C(=O)O)CC(=O)c2cc(O)ccc2O1)C(=O)O
InChIKey: UCKMFUNZEYOXNH-UHSBDWNESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by fluorescent inhibitor screening assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 388.42, ALogP 3.72, HBA 5, HBD 3, PSA 121.13, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QUIKWXUSTWSKSH-CWACUWPGSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1526.77
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC3CC34CCN(CC3CCOCC3)CC4)nn2)c1
InChIKey: DRSCMTWKZYMMEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.96, ALogP 4.63, HBA 5, HBD 1, PSA 50.28, QED 0.75
Compound (SMILES): COc1cc(Oc2c(-c3ccc(F)cc3CC(F)(F)F)sc3c2ccc2[nH]ncc23)ccc1NC1CN(CCCF)C1
InChIKey: JJPMYVJPFFROOP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 602.63, ALogP 7.95, HBA 6, HBD 2, PSA 62.41, QED 0.16
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)c(Br)c1
InChIKey: MXNHOWULPTWEIK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.36, ALogP 3.72, HBA 5, HBD 0, PSA 41.37, QED 0.58
Compound (SMILES): O=C([O-])C1CN(Cc2ccc(C3=NOC(c4ccc(CCl)cc4)C3)cc2)C1.[Na+]
InChIKey: MWTHRZOLWLIACZ-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.86, ALogP 3.81, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): COc1ccc2sc(C(=O)N(C)Cc3cc(F)cc(F)c3)cc2c1
InChIKey: FLWYCOJREJRWLJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRSR peptide as substrate in presence of ATP
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 347.39, ALogP 4.46, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3ccccc34)CC2)n1C
InChIKey: FLTKNCUXYGRLOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.49, ALogP 3.05, HBA 5, HBD 1, PSA 57.16, QED 0.55
Compound (SMILES): CO[C@@H](c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1COC1
InChIKey: LDLMTCDMNCZYBH-HXUWFJFHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 Y641N mutant (unknown origin) assessed as inhibition constant
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 451.35, ALogP 3.83, HBA 4, HBD 1, PSA 71.63, QED 0.75
Compound (SMILES): COC(=O)/C=C\c1c(-c2cccs2)[nH]c2ccccc12
InChIKey: NFBHLNBRHPAWLO-HJWRWDBZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using ABTS as substrate and RNA template primed with oligo(dT)12-18 in presence of digoxigenin/biotin-labeled nucleotides by ELISA
Measurement: IC50 = 9.38 nM (pChEMBL 8.029999732971191)
Descriptors: MW 283.35, ALogP 4.08, HBA 3, HBD 1, PSA 42.09, QED 0.58
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2c1=O
InChIKey: YPIMBEHFAZBCTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 500.35, ALogP 6.25, HBA 5, HBD 0, PSA 57.53, QED 0.28
Compound (SMILES): CC(CN1CCCC2CCCNC21)OCC(=O)N1Nc2cc(O)ccc2C2COc3cc(O)ccc3C21
InChIKey: DIKAQBJCHZVUSN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 508.62, ALogP 3.31, HBA 8, HBD 4, PSA 106.53, QED 0.49
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1
InChIKey: LJKXPTXIXJNQIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 assessed as inhibition constant
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 407.48, ALogP 1.9, HBA 9, HBD 3, PSA 124, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2cnc3[nH]ccc3c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: JBYHRDHJLWVOHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.82, ALogP 6.67, HBA 3, HBD 3, PSA 79.04, QED 0.33
Compound (SMILES): COc1cccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)c1.O=C(O)C(=O)O
InChIKey: OQMDUZOTERVWTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.5, ALogP 3.19, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): CCCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1
InChIKey: PNPJJWIOGKXQIV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.46, ALogP 3.63, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC(Oc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIKey: IUFOHCHVTUDFNH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counter
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 373.41, ALogP 4.3, HBA 5, HBD 1, PSA 77.24, QED 0.56
Compound (SMILES): CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIKey: RFGUNGMQLCSOBC-YSFUMNCJSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L by hotspot PMT activity assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 509.66, ALogP 2.58, HBA 8, HBD 5, PSA 141.04, QED 0.29
Compound (SMILES): CCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UNGCJSVLAMOZAY-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 578.16, ALogP 8.44, HBA 5, HBD 1, PSA 69.87, QED 0.17
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)c(OCCCN2CCCC2)c1
InChIKey: YEAISOQWERLVTR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 535.69, ALogP 4.93, HBA 8, HBD 0, PSA 71.78, QED 0.38
Compound (SMILES): CC(C)CNC1=C(Cl)C(=O)OC1OCc1ccccc1
InChIKey: RTHWHVWPCCJFIS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Antagonist activity at pig cerebral cortex CCK2 human by Packbard-Cobra counter analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 295.77, ALogP 2.78, HBA 4, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc([18F])nc1
InChIKey: CEPSBUIWVLQEKQ-KVTPGWOSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 334.39, ALogP 4.17, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nc(OC)ccc1F
InChIKey: KQSCQCAZZHSOOR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.52, ALogP 2.76, HBA 8, HBD 1, PSA 100.27, QED 0.37
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C(F)(F)F)C2
InChIKey: NHOGIGRHHZKFTF-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 636.68, ALogP 3.97, HBA 9, HBD 2, PSA 133.83, QED 0.38
Compound (SMILES): N#Cc1cccc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: RNFFNONAPOUQNH-LSCFUAHRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 431.43, ALogP -1.12, HBA 11, HBD 4, PSA 189.27, QED 0.38
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: CETNYWGGMLYJIH-NSJVFKKDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 660.76, ALogP 5.41, HBA 8, HBD 1, PSA 95.44, QED 0.31
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCBr)CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: HLINLKANHGTGEM-RCCFBDPRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.42, ALogP 5.79, HBA 3, HBD 2, PSA 49.69, QED 0.45
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3Sc3cccnc32)cc1
InChIKey: QBFBUPPMGQDWQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.49, ALogP 4.14, HBA 5, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): OC[C@@]1(c2ccc(F)cc2)NC[C@@H](O)[C@@H]1O
InChIKey: PPOXPJWNJJAFEN-VWYCJHECSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 227.24, ALogP -0.66, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)c(Cl)c2)ccn1
InChIKey: AKUJIVTZSHCXRK-HNNXBMFYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 379.86, ALogP 4.25, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3[nH]ccc23)C1
InChIKey: SIMGKDNWNDGNPP-GJZGRUSLSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.49, ALogP 3.61, HBA 5, HBD 2, PSA 76.24, QED 0.61
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)Nc2ccc3cn[nH]c3c2)CC1
InChIKey: MZPJMIRSTZZAPF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 336.4, ALogP 2.62, HBA 4, HBD 2, PSA 77.15, QED 0.75
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C)C(=O)C4)cc23)cccc1C(F)(F)F
InChIKey: FCHCXFHSLLVRGA-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 457.5, ALogP 4.72, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): CC(C)(CO)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DLIAYYLDNAERTP-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 322.41, ALogP 2.97, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N1CCCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ACMVWFIWHUKLFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.3, ALogP 4.61, HBA 3, HBD 2, PSA 64.26, QED 0.66
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)c1cc2c(F)cc(F)cc2[nH]1
InChIKey: GJWCCGFDLGWEPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in mouse AtT20 cells by FLIPR membrane potential assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 344.32, ALogP 3.15, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1C(F)(F)F
InChIKey: UBPCGUNXGPYKKV-CTNGQTDRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 510.37, ALogP 3.55, HBA 10, HBD 7, PSA 177.14, QED 0.2
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C1CCOCC1)CC(=O)N2C
InChIKey: MZQKKBHRPQCGSA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 394.44, ALogP 1.53, HBA 9, HBD 1, PSA 100.78, QED 0.71
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCCC4CC4)ccn3)ccc21
InChIKey: FLQOKVHRJKLLEM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 576.69, ALogP 5.99, HBA 7, HBD 0, PSA 74.03, QED 0.24
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccc(C)cc1
InChIKey: WHSBLTGXDCTMIL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.45, ALogP 5.16, HBA 4, HBD 1, PSA 42.99, QED 0.52
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(Cl)cccc3Cl)cc12
InChIKey: QHAHSNXJBQCKEG-NWVWQQAFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 659.57, ALogP 4.46, HBA 7, HBD 4, PSA 155.69, QED 0.2
Compound (SMILES): CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cccc(-c2cc(OC)c3ncc(Cl)n3c2)c1
InChIKey: UCRYSHHYUHKRSO-KUHUBIRLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 550.93, ALogP 7.03, HBA 4, HBD 1, PSA 58.87, QED 0.31
Compound (SMILES): O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(F)cc1
InChIKey: BCNMJLRKWYKBBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 522.58, ALogP 6.07, HBA 6, HBD 4, PSA 104.1, QED 0.18
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: GYQOOBXTZRTTLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 656.83, ALogP 4.88, HBA 9, HBD 4, PSA 148.48, QED 0.09
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1sc2cccnc2c1C#N
InChIKey: WGMOXJFDQAORNK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using H2A and 3H-SAM as substrates preincubated for 20 mins followed by substrate addition incubated for 60 mins in presence of MTA by radiometric HotSpot assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.47, ALogP 2.93, HBA 8, HBD 2, PSA 126.27, QED 0.47
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)CC1
InChIKey: AXHDTNXIXSPGGD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) by fluorescence based method
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 536.39, ALogP 5.07, HBA 6, HBD 0, PSA 110.06, QED 0.33
Compound (SMILES): COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(N5CCCC5)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChIKey: CLSNSTQTEFIYRX-SFQUDFHCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 554.78, ALogP 7.68, HBA 4, HBD 0, PSA 49.85, QED 0.25