lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(C(=O)Nc2n[nH]c3ncc(-c4ccc(F)cc4)cc23)c1
InChIKey: RXPGRMIBEGWBFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of SKY (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.35, ALogP 3.71, HBA 4, HBD 3, PSA 107.97, QED 0.5
Compound (SMILES): CC1(C)c2c(-c3cc4ccccc4[nH]3)n[nH]c2CN1C(=O)NC1CC1
InChIKey: BTOLTFZVHYNBSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.41, ALogP 3.48, HBA 2, HBD 3, PSA 76.81, QED 0.67
Compound (SMILES): CN1CCC(Oc2nc3ccccc3n2-c2ccccc2)CC1
InChIKey: UWVWASPAVBANND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.4, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): O=c1[nH]cc(-c2cc(N3C[C@H](Oc4cc5c(cn4)cnn5CC(F)(F)F)C(F)(F)C3)nc(C(F)F)n2)c(=O)[nH]1
InChIKey: FHUTXCFJNBODIJ-ZDUSSCGKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition and measured after 60 mins by Rapidfire MS analysis
Measurement: IC50 = 3.933 nM (pChEMBL 8.399999618530273)
Descriptors: MW 560.39, ALogP 2.67, HBA 9, HBD 2, PSA 134.68, QED 0.34
Compound (SMILES): O=S(=O)(Cc1ncccn1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: GNJHJVQSAOMFPB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.76, ALogP 2.15, HBA 7, HBD 0, PSA 98.84, QED 0.72
Compound (SMILES): CC(CN)CNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: LVZNIDVLAMCCRG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.175 nM (pChEMBL 9.760000228881836)
Descriptors: MW 433.52, ALogP 2.27, HBA 6, HBD 4, PSA 124.95, QED 0.37
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5cn(C)cn5)n4)cc3n2)cnc1OC
InChIKey: KOSIBWHRFICAMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 485.51, ALogP 2.61, HBA 11, HBD 2, PSA 133.38, QED 0.34
Compound (SMILES): CC(COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: HYSXVIKHLSSMJN-PYMCNQPYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 550.46, ALogP 2.52, HBA 8, HBD 2, PSA 112.68, QED 0.4
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(OC)cc(F)cc3o2)cc1
InChIKey: WUTPKXLQELENBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 8231 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.32, ALogP 4.17, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): O=C1[C@H](Cc2ccccc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: GGLYVDBOMUQXQM-XZWHSSHBSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 532.64, ALogP 4.56, HBA 3, HBD 1, PSA 72.96, QED 0.4
Compound (SMILES): CN(Cc1nc2cc(C(=O)NO)ccc2n1C)c1ccccc1
InChIKey: BRJLAQFSTDIIRQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 8.91 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.36, ALogP 2.33, HBA 5, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: WKEPWEMBKYPJEE-XEFBYOCSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins by chemiluminescence assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 729.74, ALogP 5.07, HBA 8, HBD 3, PSA 149.09, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: JSJDVOVSEYYKGY-LGJNPRDNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1764 nM (pChEMBL 5.75)
Descriptors: MW 575.47, ALogP 3.04, HBA 8, HBD 3, PSA 162.53, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3c(F)cc(Br)cc3F)CCC(=O)N12
InChIKey: IKBCPJXQFOKIRE-FKIBOPDCSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 613.5, ALogP 5.41, HBA 3, HBD 1, PSA 72.96, QED 0.4
Compound (SMILES): NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(-c5ccccc5)cc4[nH]3)c2c1
InChIKey: KEFYCXHOZZHCMJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.561 nM (pChEMBL 9.25)
Descriptors: MW 410.48, ALogP 3.85, HBA 4, HBD 4, PSA 112.48, QED 0.32
Compound (SMILES): CN1CCN(Cc2nc3cccnc3n2-c2ccccc2C(=O)O)CC1
InChIKey: BRBVBRCNTVSDRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.41, ALogP 1.87, HBA 6, HBD 1, PSA 74.49, QED 0.77
Compound (SMILES): Cn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2c(C#Cc3ccccc3)ncnc21
InChIKey: SLTQRYBZNNZUFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 2032 nM (pChEMBL 5.690000057220459)
Descriptors: MW 421.29, ALogP 4.93, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc3ccccc3c2)C[C@@H]2N(C(=O)NCc3ccc(Br)cc3)CCC(=O)N12
InChIKey: KCSZLCIPTKWCII-GFNGZDJJSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 577.52, ALogP 5.13, HBA 3, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(F)c(OC)c3)CCC(=O)N12
InChIKey: QFQRNCATHTVBKI-XHGLXQHVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 546.64, ALogP 4.51, HBA 4, HBD 1, PSA 82.19, QED 0.47
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2cnn3C(C)C)cc1
InChIKey: JTZIKJJODWLHHP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of full-length recombinant human PDE3A using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](N)Cc2ccccc2)cc1.Cl
InChIKey: FXRYGOYFGKDBFY-LIBFECIDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.64, ALogP 1.41, HBA 6, HBD 6, PSA 145.58, QED 0.17
Compound (SMILES): COc1cc(-c2nc(Nc3ccc(F)cc3)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: ADBHJTCBNSFXQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 465.55, ALogP 6.15, HBA 7, HBD 1, PSA 65.5, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(F)c(F)c1
InChIKey: PAQLCNBPWYBOJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 392.37, ALogP 4.51, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cccnc12)c1ccccc1F
InChIKey: RMNWCAVVOGDRGR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95251
Assay: Inhibition of recombinant human KAT7 catalytic domain using H3 peptide and [3H]-acetyl-coA as substrate incubated for 1 hr by liquid scintillation counter analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)cc1)CC2
InChIKey: ZQQWOTIRCZVCOD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.61, ALogP 5.05, HBA 9, HBD 0, PSA 88.31, QED 0.28
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4/C=C/P(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1
InChIKey: SLZBFQHRNUDNQC-CGFRDPKMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R71H/G230A/R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 656.42, ALogP 0.25, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1-c1cccc(CO)c1
InChIKey: NENVTQZTFIQRHK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 480.62, ALogP 7.18, HBA 7, HBD 2, PSA 70.93, QED 0.27
Compound (SMILES): CCCCC(Sc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: QMGGUXIFLPINGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 441.43, ALogP 4.54, HBA 7, HBD 1, PSA 71.17, QED 0.63
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(F)cccc4Cl)c3c2)[nH]n1)NO
InChIKey: PNFHXTSCXQDAOI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 498.95, ALogP 4.66, HBA 6, HBD 4, PSA 124.93, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4ccc(OC)c(OC)c4OC)o3)cc1)CC2
InChIKey: DLWOFCWIKAMQTK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.61, ALogP 5.05, HBA 9, HBD 0, PSA 88.31, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)CCl)c3ccccc3)CC2)cc1
InChIKey: BWVZNCUGKXSBBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.98, ALogP 2.61, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccco3)n21
InChIKey: HJAYVDWEOUXOAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 484.49, ALogP 3.72, HBA 7, HBD 1, PSA 109.91, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)ncc1Cl
InChIKey: YICAXVSOSRWAQW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 537.05, ALogP 5.63, HBA 8, HBD 4, PSA 139.1, QED 0.21
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)cc1
InChIKey: UJAXXAKCZPATKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.95, ALogP 6.94, HBA 4, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)Sc3ccccc3Cl)n2)CC1
InChIKey: PKIFKVPKETUQOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.93, ALogP 2.89, HBA 7, HBD 1, PSA 71.17, QED 0.82
Compound (SMILES): Cc1ccc(NC2CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: OJMWMNBVLAUFIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.52, ALogP 2.76, HBA 4, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccsc3)n21
InChIKey: NBXWCYBYNYNOPL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 500.56, ALogP 4.19, HBA 7, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: PJRBNNKAYRHMNT-BHLMYSNQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cells at 10 uM incubated for 1 hr
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.44, ALogP 4.16, HBA 7, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccccc4)c3c2)[nH]n1)NO
InChIKey: OHUJWVADTAZIJO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.51, ALogP 3.87, HBA 6, HBD 4, PSA 124.93, QED 0.17
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)C1
InChIKey: ZBAMUTVMQUIZEU-YLHCSOALSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 606.68, ALogP 2.58, HBA 7, HBD 3, PSA 154.27, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: LWFSEIAZYYPLOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 359.5, ALogP 2.45, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): Cc1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)n1C
InChIKey: VTGKKWYPJZKZBB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.9, ALogP 5.35, HBA 7, HBD 1, PSA 68.52, QED 0.44
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCNCC2)n1
InChIKey: ZOKINXRHQSSKMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.28, ALogP 2.7, HBA 7, HBD 2, PSA 89.19, QED 0.82
Compound (SMILES): Fc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: YPCKFNLAAZDEKP-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 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 3271 nM (pChEMBL 5.489999771118164)
Descriptors: MW 340.45, ALogP 3.52, HBA 4, HBD 1, PSA 42.74, QED 0.91
Compound (SMILES): CCC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCNCC2)n1
InChIKey: KZTCHAWFZGJFCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 399.35, ALogP 3.41, HBA 7, HBD 2, PSA 79.96, QED 0.75
Compound (SMILES): Clc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1-c1cccs1
InChIKey: HXBZZVFTOOPOMS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.91, ALogP 6.37, HBA 6, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(C(=O)NO)cn3)c2n1
InChIKey: ZTKNNRIAYWZHOD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.71, ALogP 0.62, HBA 8, HBD 3, PSA 131.84, QED 0.37
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NC3CCNC4(CCC4)C3)nc2n1
InChIKey: OGJORJNQHHXWSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.48, ALogP 4, HBA 7, HBD 3, PSA 91.41, QED 0.57
Compound (SMILES): CC(C)(F)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1cc2c3c(cccc31)/C(=C/C(=O)O)CC2
InChIKey: CMCZRYFJDIMNAM-ACCUITESSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human wild type IDH1 R132H mutant expressed in Escherichia coli BL21 (DE3) cells incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.35, ALogP 6.91, HBA 5, HBD 1, PSA 85.33, QED 0.3
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3sc4c(c23)CCCC4)cc1
InChIKey: NTJGLGFVEIFCOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.51, ALogP 6.2, HBA 6, HBD 1, PSA 80.95, QED 0.32
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1NC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: IQFVFKPDFKRNAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.49, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): Clc1ccc(-c2nc(Nc3ccc(Br)cc3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: WOKXKJBTSMQRHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 470.82, ALogP 7.4, HBA 4, HBD 1, PSA 37.81, QED 0.34
Compound (SMILES): Cn1cccc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: ZGSRGMUNQNJRJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.44, ALogP 4.99, HBA 6, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)Oc3ccccc3Cl)n2)CC1
InChIKey: KJEOOSAJFDVYPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.87, ALogP 2.17, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): Cc1ccc(Nc2ncnc3cnc(/C=C/c4ccc(Cl)cc4)cc23)cn1
InChIKey: GDANGPXOFKSTJT-WEVVVXLNSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of human recombinant RIPK3 using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 373.85, ALogP 5.3, HBA 5, HBD 1, PSA 63.59, QED 0.53
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(F)cn5)CC4)c3)nc12
InChIKey: BTXUKBPFPHAMAC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 502.51, ALogP 2.56, HBA 7, HBD 4, PSA 158.99, QED 0.32
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GGRCFWIZJSTQIM-YZSDQEEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 490.05, ALogP 3.7, HBA 8, HBD 4, PSA 116.32, QED 0.46
Compound (SMILES): Clc1ccc(-c2nc(Nc3cccc(Br)c3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: OXJPLAYXLITPHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 470.82, ALogP 7.4, HBA 4, HBD 1, PSA 37.81, QED 0.34
Compound (SMILES): Cc1ccc2c(c1CCC(=O)NCCCCCC(=O)Nc1ccccc1N)C(=O)C(=O)C(C(C)C)=C2
InChIKey: CELIALHZILFHSH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) incubated for 10 mins
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 489.62, ALogP 4.63, HBA 5, HBD 3, PSA 118.36, QED 0.24
Compound (SMILES): CN1C(=O)c2ccc(OS(=O)(=O)c3cccc4ccccc34)cc2OC1(C)C
InChIKey: HWAMELDQAJHDBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant Cannabinoid receptor 1 by GTPgammaS binding assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 397.45, ALogP 3.81, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(N)nc4)cc23)cc(OC)c1OC
InChIKey: BYODDABQBNBRRN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using MBP as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 377.4, ALogP 3.29, HBA 7, HBD 2, PSA 108.17, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCC(C(=O)N/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)CC2)cc1
InChIKey: WPWSLANCDUENHS-MXNGAVTRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 574.66, ALogP 2.05, HBA 7, HBD 3, PSA 154.27, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3-c3c(OC)c(OC)cc4ccccc34)cc1)CC2
InChIKey: TVRQHXCXLWJHOB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.65, ALogP 5.12, HBA 9, HBD 0, PSA 83.76, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4c(OC)c(OC)cc5ccccc45)n3)cc1)CC2
InChIKey: UGYIQNNFZACMFA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.65, ALogP 5.12, HBA 9, HBD 0, PSA 83.76, QED 0.25
Compound (SMILES): c1ccc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)cc1
InChIKey: UUUWVKHLQTUXIV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 354.44, ALogP 5.65, HBA 5, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): COc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccc(OCCCN(C)C)cc4C3)c1)C2
InChIKey: STYCKXLVQBVRNZ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 515.61, ALogP 4.04, HBA 6, HBD 1, PSA 82.55, QED 0.46
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)(O)/C=C/[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4OP(=O)(O)OC[C@H]3O2)c(=O)[nH]1
InChIKey: FSPVJYISCQDUSC-ASRWSEBTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R71H/G230A/R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 638.43, ALogP 0.3, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
InChIKey: KADGEUCPGOYAHO-MDZDMXLPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Novagen) to prepare a construct for C-terminal fusion of 6× histidine tag. After transformation of Rosetta 2 (DE3) E. coli, the expression of the protein was induced with IPTG. The E. coli was collected and homogenized, followed by the affinity purification of the 6× histidine fusion protein using HisTrap HP columns (GE Healthcare Japan Corp.) and gel filtration purification using Superdex 200 columns (GE Healthcare Japan Corp.) to obtain the IDH1R132H or IDH1R132C protein of interest.IDH1R132H and IDH1R132C each convert 2-oxoglutarate and NADPH to D-2-hydroxyglutarate (2-HG) and NADP+. Therefore, the activity of the IDH1R132H and IDH1R132C enzymes can be measured by detecting NADPH levels.The enzyme inhibitory activity evaluation was carried out as follows: 40 μL each of reaction solutions containing different concentrations of each compound (100 mM Tris-HCl (pH 7.5), 150 mM NaCl, 20 mM MgCl2, 0.5 mg/mL bovine serum albumin, 1 mM reduced glutathione, 40 μM NADPH, 0.5 mM 2-oxoglutarate, 0.5% dimethyl sulfoxide, 50000 to 0.128 nM compound, and 12 nM IDH1R132H or 10 nM IDH1R132C as the enzyme) was added to each well of 384-well plates (Greiner Bio One International GmbH, #781096) and incubated at room temperature. While NADPH-derived fluorescence was occasionally monitored, the reaction was terminated by the addition of 5 μL of 0.5 M EDTA before consumption of NADPH. 5 μL of WST-8 reagent (Dojindo Laboratories, #CK04) was further added and mixed therewith. 15 minutes later, the absorbance at 450 nm was measured using a plate reader (PerkinElmer, Inc., EnVision). The observed absorbance value reflects the amount of residual NADPH. From the absorbance data, the enzyme inhibitory activity of each compound at each concentration was calculated and analyzed using medical statistical analysis software GraphPad Prism to calculate an IC50 value.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.32, ALogP 6.51, HBA 5, HBD 1, PSA 85.33, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCC(C(=O)N/N=C3\C(=O)Nc4ccccc43)CC2)cc1
InChIKey: KNQCGQSDVMQVBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.54, ALogP 0.46, HBA 7, HBD 4, PSA 163.06, QED 0.44
Compound (SMILES): C=CC(=O)NCCCn1c(=O)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(Nc3c(C)cccc3NC(=O)C=C)cc21
InChIKey: ZWQWTVLDLQPTSW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) kinase activity
Measurement: IC50 = 643.32 nM (pChEMBL 6.190000057220459)
Descriptors: MW 636.54, ALogP 6.26, HBA 8, HBD 3, PSA 123.58, QED 0.12
Compound (SMILES): N#CC1(Nc2ccc3ccccc3c2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AZGQGKCMEUZXLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.57, ALogP 3.5, HBA 5, HBD 2, PSA 99.22, QED 0.62
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(OS(=O)(=O)F)c3)c2cc1OCCOC
InChIKey: DFSDQJWWAXBBHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.48, ALogP 3.02, HBA 10, HBD 1, PSA 118.1, QED 0.31
Compound (SMILES): CCC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: IHJUENPGSBRDEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCC(C(=O)N/N=C3\C(=O)Nc4ccc(F)cc43)CC2)cc1
InChIKey: RNZANDGTVGBACZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.53, ALogP 0.6, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): O=C(c1ccc(O)c(-n2ccc3ccccc32)c1)N1Cc2ccccc2C1
InChIKey: LVXPGPGVNRZSOH-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 4.49, HBA 3, HBD 1, PSA 45.47, QED 0.58
Compound (SMILES): Clc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIKey: GHHFSGQWXBMGLW-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 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 16471 nM (pChEMBL 4.78000020980835)
Descriptors: MW 318.85, ALogP 3.79, HBA 4, HBD 1, PSA 42.74, QED 0.85
Compound (SMILES): C=CC(=O)N1CCC(c2onc(-c3c(Cl)cccc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)CC1
InChIKey: WRWLWJJKRVPXGR-MDZDMXLPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human wild type IDH1 R132H mutant expressed in Escherichia coli BL21 (DE3) cells incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 0.349 nM (pChEMBL 9.460000038146973)
Descriptors: MW 564.43, ALogP 6.28, HBA 6, HBD 1, PSA 105.64, QED 0.28
Compound (SMILES): Cc1ccsc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: XTCHKTGNNBBKHW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 374.49, ALogP 6.02, HBA 6, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): NCc1ccc(NC(=O)c2ccc3c(N4CCC(N)CC4)ncnc3c2)cc1
InChIKey: NGRZYOOEQKEARV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Displacement of 3H-SAM from SUV39H1 (unknown origin) using biotinylated-histone H3 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.46, ALogP 2.27, HBA 6, HBD 3, PSA 110.16, QED 0.64
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: NRHZDVWFLPAECO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXR-alpha (unknown origin) transfected in African green monkey CV-1 cells incubated for 18 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.41, ALogP 6.11, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCCC(C(=O)N/N=C3\C(=O)Nc4cc(Cl)ccc43)C2)cc1
InChIKey: QADFUKFAEDDBKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 518.98, ALogP 1.11, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): Ic1nc(N[C@H](C2CCC2)C2CC2)c2nc[nH]c2n1
InChIKey: LBXYASBAVRSXCB-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.21, ALogP 2.95, HBA 4, HBD 2, PSA 66.49, QED 0.64
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3O)n(-c3ccc(S(N)(=O)=O)cc3)n2)c1O
InChIKey: PQZIBLSDHLPWNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.47, ALogP 2.67, HBA 8, HBD 3, PSA 140.56, QED 0.43
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccccc4F)c3c2)[nH]n1)NO
InChIKey: XIOFYKZOYJTYRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 464.5, ALogP 4.01, HBA 6, HBD 4, PSA 124.93, QED 0.16
Compound (SMILES): Clc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1-c1cc[nH]n1
InChIKey: FAKYWDLIOSDCID-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.85, ALogP 5.03, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): CC(C)c1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: ZDVRRRLMNGMWIW-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 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 7826 nM (pChEMBL 5.110000133514404)
Descriptors: MW 364.54, ALogP 4.51, HBA 4, HBD 1, PSA 42.74, QED 0.82
Compound (SMILES): CC1CCCn2ccc(=O)c3ccc(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: ISPCMJYEMFDPOQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.38, ALogP 1.98, HBA 7, HBD 1, PSA 94.8, QED 0.52
Compound (SMILES): Cc1cc(Cc2ccc(F)c(C(=O)N3Cc4nnc(-c5ccccn5)n4C(C)C3)c2)n[nH]c1=O
InChIKey: DWSWFAKFOWKNCV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 459.49, ALogP 2.68, HBA 7, HBD 1, PSA 109.66, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCCC(C(=O)N/N=C3\C(=O)Nc4cc(F)ccc43)C2)cc1
InChIKey: ZJBWUSLGFWNXGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 502.53, ALogP 0.6, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2cccc(Cl)c2C1
InChIKey: USBVHYMVJMHGAV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 418.88, ALogP 4.36, HBA 3, HBD 1, PSA 60.85, QED 0.67
Compound (SMILES): CN(C)CCN1CCC(NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
InChIKey: HBBFGXHUFVVWEI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Displacement of 3H-SAM from SUV39H1 (unknown origin) using biotinylated-histone H3 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.56, ALogP 2.2, HBA 7, HBD 3, PSA 99.41, QED 0.5
Compound (SMILES): CC1CCC(C)n2ccc(=O)c3ccc(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: GGNGZCWJFMTGIR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.4, ALogP 2.55, HBA 7, HBD 1, PSA 94.8, QED 0.51