lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: ZTSMWZLOMVCKBJ-IDTSFGKNSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 358.39, ALogP 3.41, HBA 4, HBD 2, PSA 79.29, QED 0.82
Compound (SMILES): C#CCN(C)Cc1cccc(N(CC)C(=O)c2cc(C(C)C)c(O)cc2O)c1
InChIKey: YVOFFSAWSMWKEM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha using geldanamycin as substrate incubated for 30 min by fluorescence polarization-based quantification method
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 380.49, ALogP 3.95, HBA 4, HBD 2, PSA 64.01, QED 0.71
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3C2=O)C(=O)N1
InChIKey: GAJURGPRWPYMJG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 672.66, ALogP 3.77, HBA 8, HBD 4, PSA 166.25, QED 0.21
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1nn(-c2cnn(CC3CC3)c2)c2c1CCN(c1ccccc1)C2=O
InChIKey: SGYSMUGIZYKCLC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 496.53, ALogP 3.63, HBA 7, HBD 2, PSA 122.35, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3ccc(C(C)C)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: YDXLTWONPQXDID-HXBJCGEWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 8.19 nM (pChEMBL 8.09000015258789)
Descriptors: MW 757.66, ALogP 5.07, HBA 12, HBD 2, PSA 164.27, QED 0.16
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(N4CCOCC4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: FBILHUZIDHWNQY-XGEZPJMQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 assessed as dissociation constant
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 639.66, ALogP -2.09, HBA 17, HBD 6, PSA 213.73, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N2)C(C)(C)SSC[C@@H](C(N)=O)NC1=O
InChIKey: YMYFYBBVZDXEHG-HRQVEJTHSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at -80 mV holding potential incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1641.9
Compound (SMILES): CCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
InChIKey: MQXWHIVRJFUGPR-RYGIWOHNSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to ENL YEATS domain (unknown origin) assessed as dissociation constant by Alphascreen assay
Measurement: Kd = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1022.19
Compound (SMILES): Nc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: OBQIXDILDYFDLC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 479.32, ALogP 4.21, HBA 6, HBD 2, PSA 107.08, QED 0.46
Compound (SMILES): COc1cc(CNCC(=O)O)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: WUXNKAGRUSCRBQ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 378.43, ALogP 3.38, HBA 6, HBD 3, PSA 96.37, QED 0.55
Compound (SMILES): COC(=O)[C@@H](N)CCOc1c(O)ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc12
InChIKey: YZXBVAFYBQVRKA-INIZCTEOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 477.46, ALogP 4.46, HBA 8, HBD 2, PSA 113.38, QED 0.39
Compound (SMILES): CC(C)CCSc1nc(Cc2c(F)cccc2I)cc(=O)[nH]1
InChIKey: RUIWXZRGJHFDJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.3, ALogP 4.24, HBA 3, HBD 1, PSA 45.75, QED 0.42
Compound (SMILES): NCCC(Oc1cccc2c1OCO2)c1ccccc1.O=C(O)C(=O)O
InChIKey: SCJRYAIGIBGHER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.32, ALogP 2.88, HBA 4, HBD 1, PSA 53.71, QED 0.91
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C(N)=O)CC4)cc3OC)n2)c2ccccc21
InChIKey: IHLBJKIZMDZNMJ-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.61, ALogP 4.21, HBA 8, HBD 3, PSA 127.4, QED 0.29
Compound (SMILES): CNC(=O)c1sc(-c2ccc(F)cc2)cc1NC(N)=O
InChIKey: JGUYUMJGUIGUTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.32, ALogP 2.4, HBA 3, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: ULGNXDYHOOREFP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 429.51, ALogP 4.2, HBA 4, HBD 2, PSA 65.46, QED 0.63
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): Clc1cccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)c1
InChIKey: KLJJWWJUMVZVPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.88, ALogP 6.52, HBA 5, HBD 0, PSA 56.22, QED 0.33
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: GCOMMPGHVFCXTO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 326.73 nM (pChEMBL 6.489999771118164)
Descriptors: MW 401.47, ALogP 4.91, HBA 5, HBD 3, PSA 106.07, QED 0.44
Compound (SMILES): CCC(c1cn(-c2ccccc2C(=O)O)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: HSEWKZPJJSRLCS-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 566.41, ALogP 4.69, HBA 10, HBD 1, PSA 129.95, QED 0.29
Compound (SMILES): COc1ccc(C(=O)OC[C@]2(C)C=C(C=O)[C@@]3(C)[C@H]2CC[C@]2(C)[C@@H]3CC=C3[C@H]4[C@](C(=O)O)(CC[C@@H](C)[C@@]4(C)OC(=O)c4ccc(OC)cc4)CC[C@]32C)cc1
InChIKey: TZMBTMVKXILRQZ-NGGUZKLUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 70230 nM (pChEMBL 4.150000095367432)
Descriptors: MW 752.94, ALogP 8.91, HBA 8, HBD 1, PSA 125.43, QED 0.15
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)C6CCCC6)CC5)C4)ccc23)c1
InChIKey: JQPOKQRDXBYDNS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 690.35, ALogP 6.36, HBA 6, HBD 3, PSA 101.62, QED 0.21
Compound (SMILES): C=C(CO)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: JKPHCDRMSMNXQA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 3436 nM (pChEMBL 5.460000038146973)
Descriptors: MW 534.58, ALogP 4.45, HBA 8, HBD 3, PSA 144.73, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc(F)cc4)cc3)sc3c2CCOC3)cc1
InChIKey: HYJNELNEUIMVBO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 243.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 501.58, ALogP 5.85, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCC(=O)NO)c4)c3)cc2)no1
InChIKey: JWOVLFCCQLMOIW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 519.56, ALogP 4.95, HBA 9, HBD 4, PSA 156.43, QED 0.18
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(F)c(F)c2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: JKUDOEOLQLFZCF-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using (Z)-Arg-Leu-Arg-Gly-Gly-4-methyl-coumaryl-7-amide as substrate measured every 150 sec for 1 hr by multimode reader assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 458.51, ALogP 5.85, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c2ccc3ccccc3c21
InChIKey: GZLHQYWVEKVESQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 4.7, HBA 4, HBD 0, PSA 78, QED 0.39
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3cccs3)c(-c3ccoc3)nn2)c(=O)[nH]1
InChIKey: DKOPSCTVQFDIDH-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 381.42, ALogP 2.5, HBA 7, HBD 3, PSA 116.67, QED 0.47
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccnc1
InChIKey: VPFTVNFXPPRSLN-CDJQDVQCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc-AMC substrate by fluorescence based assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 297.31, ALogP 1.83, HBA 5, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): COc1ccc(C2CC2)cc1-n1cc(NS(=O)(=O)c2ccccc2OC)nn1
InChIKey: QGUORRQULCTURF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 400.46, ALogP 2.96, HBA 7, HBD 1, PSA 95.34, QED 0.66
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(C)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: KRHDSGYGDCCGTG-UXHICEINSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 616.67, ALogP 4.94, HBA 9, HBD 0, PSA 102.68, QED 0.3
Compound (SMILES): OCCOCCNc1cc(-c2ccc[nH]2)nc2c(-c3ccccc3)cnn12
InChIKey: ITXZYTCZEDEMTO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.42, ALogP 2.81, HBA 6, HBD 3, PSA 87.47, QED 0.42
Compound (SMILES): CN(CC(F)CN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JQEMQZFYYGZKAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.3, ALogP 0.51, HBA 5, HBD 1, PSA 106.54, QED 0.61
Compound (SMILES): CNC(=O)c1cccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)c1
InChIKey: MJJUALAWYRVZOC-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
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 576.7, ALogP 5.35, HBA 8, HBD 3, PSA 123.4, QED 0.24
Compound (SMILES): C[C@@H](N(C)Cc1ccc(C#Cc2ccc(F)cc2F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PAWURIHEINFAKS-WHLCRQNOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 508.52, ALogP 4.64, HBA 5, HBD 1, PSA 54.18, QED 0.29
Compound (SMILES): CC1(c2ccc3ncc(-c4cccc(N[C@H]5CNC[C@@H]5F)n4)n3c2)CC1
InChIKey: CUCSDZMCHJSJBU-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.43, ALogP 3.17, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)N[C@H]3C[C@@H](C[S+](C)(=N)[O-])C3)cc2)c2cnc3cc(Cl)nn3c21
InChIKey: KETRGTCVJQUZDR-MNZYEPJMSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of full length his-tagged MALT1 (1 to 824 residues) (unknown origin) expressed in Baculovirus infected in insect cells using tetrapeptide-LSR-AMC as fluorescent substrate preincubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 631.07, ALogP 5.66, HBA 7, HBD 2, PSA 109.44, QED 0.27
Compound (SMILES): COCCOc1cccc([C@@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: HXIVPDQBEHXCEX-NRFANRHFSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.59, ALogP 4.22, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): CCC(c1cn(-c2cnn(C)c2)nn1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: FHNAXKXDBCUKHE-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 14589 nM (pChEMBL 4.840000152587891)
Descriptors: MW 497.35, ALogP 3.11, HBA 11, HBD 0, PSA 114.13, QED 0.35
Compound (SMILES): Cc1ccccc1-n1cc(CC2(Cc3cn(Cc4ccc(C#N)cc4)c4ccccc34)C(=O)OC(C)(C)OC2=O)nn1
InChIKey: IWUMUMMTVADMOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 559.63, ALogP 5.06, HBA 9, HBD 0, PSA 112.03, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: CMLRKAPYVXAAMN-JCMHNJIXSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.43, ALogP 5.4, HBA 3, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): Cc1ccc(O)c(C)c1-c1c(N)c(C(N)=O)nc2nccnc12
InChIKey: ODVAJFPHKYLBIU-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 309.33, ALogP 1.7, HBA 6, HBD 3, PSA 128.01, QED 0.66
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#CC2=CCCCC2)cc1)NC1CC1
InChIKey: FBHLRSPXUXJYMN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 471.51, ALogP 5.01, HBA 5, HBD 3, PSA 109, QED 0.44
Compound (SMILES): CCc1nc(C2CCCCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: MVIVJMQPFONJTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 597.73, ALogP 8.57, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): N[C@H](CNC(=O)c1c[nH]nc1-c1ccccc1Cl)c1ccccc1
InChIKey: ZGIAIFNUCVDKMZ-MRXNPFEDSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.81, ALogP 3.16, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CCOc1ccccc1-c1ccccc1NCCCn1ccnc1
InChIKey: VCEXIQHYJMRHJF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 50220 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.42, ALogP 4.45, HBA 4, HBD 1, PSA 39.08, QED 0.62
Compound (SMILES): Cc1cc(O)cc(C)c1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: KYBSRAJTUHBABB-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 319.45, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): COc1ccc(C(CN(C)C)NC(=O)COc2ccc(-c3cccc4c3OCC4)cc2Cl)cc1
InChIKey: ICNXLHPSHDXQOG-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 480.99, ALogP 4.75, HBA 5, HBD 1, PSA 60.03, QED 0.48
Compound (SMILES): COC(=O)c1ccc2c(c1)[Se]N=S2(C)=O
InChIKey: URGJJXCOQDHGPN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.2
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: JWSHAFWDJFBQGH-YBZVEWMSSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 4084.78
Compound (SMILES): O=C(NCC1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccccc3)n2)CC1)c1ccccc1
InChIKey: QVGDJTUKZZUSJT-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 466.56, ALogP 5.6, HBA 4, HBD 1, PSA 58.12, QED 0.4
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC(=O)NCCc1ccc(O)c(O)c1)OC(=O)Cc1ccccc1
InChIKey: SQSFKBFPZSCBEA-LTZVMVEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 609.8, ALogP 7.1, HBA 7, HBD 3, PSA 122.16, QED 0.05
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CC2)c1
InChIKey: YUULBJHHNKTNKJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.58, ALogP 4.74, HBA 5, HBD 2, PSA 74.69, QED 0.48
Compound (SMILES): CC[C@@H](NC(=O)c1cn(-c2ccccc2Cl)c2nc(N3C[C@@H](O)CC3=O)ccc2c1=O)C(F)(F)F
InChIKey: XUVYNAPMSUTXLL-YVEFUNNKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.88, ALogP 3.21, HBA 6, HBD 2, PSA 104.53, QED 0.55
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(-c2cc[nH]n2)c1
InChIKey: YWUMEFCRUACCAO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH extracted form Escherichia coli BL21 (DE3)pDIA17 assessed as formation of NADH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.84, ALogP 4.7, HBA 4, HBD 3, PSA 112.95, QED 0.43
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: CGHOGBDIPXGGDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.61, ALogP 5.66, HBA 9, HBD 1, PSA 113.62, QED 0.18
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: FHWYYHBZKZLEFY-MSOLQXFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 620.63, ALogP 4.77, HBA 9, HBD 0, PSA 102.68, QED 0.3
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C(F)F)c2)cc(-c2cnn(C(F)F)c2)c1
InChIKey: YJHLBTJBTAOJAP-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 558.58, ALogP 5.94, HBA 7, HBD 1, PSA 77.21, QED 0.23
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1cccc(F)c1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: CQGYASKXQSRPAN-ZEQKJWHPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 469.5, ALogP 5.26, HBA 4, HBD 1, PSA 41.93, QED 0.51
Compound (SMILES): C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-HXOBKFHXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.5, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CCn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3ccc(C)c(C)c3)ncc21
InChIKey: GEGMZXNJRXMKOE-QHCPKHFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 467.59, ALogP 5.55, HBA 5, HBD 1, PSA 70.87, QED 0.42
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC3CCOCC3)cc21
InChIKey: PSSHYSPBKNHWOV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 482.58, ALogP 3.87, HBA 5, HBD 1, PSA 76.46, QED 0.45
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5nccc6ccoc56)CC4)n3-2)OCCO1
InChIKey: GOTRJDDLHROQRZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 478.94, ALogP 3.23, HBA 9, HBD 0, PSA 81.68, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(CN5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BXFYSJTZDCTNOP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 994.16, ALogP 5.75, HBA 13, HBD 2, PSA 171.75, QED 0.14
Compound (SMILES): COc1ccc(Cl)c(C(=O)NNC(=O)c2cccc3ncccc23)c1
InChIKey: VJQXKVVHIIDTQT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.78, ALogP 2.97, HBA 4, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3ccccc3)n2n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZZXFMTGYBRVGMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.39, ALogP 4.03, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(Br)cc6)cc5)[nH]c4c3)cc2)CC1
InChIKey: IEJQAKWIMRPAHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 54.21 nM (pChEMBL 7.269999980926514)
Descriptors: MW 566.5, ALogP 6.66, HBA 4, HBD 2, PSA 64.26, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc2Cl)cc1Cl
InChIKey: GAHLVPLUQZEYKZ-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 12.66 nM (pChEMBL 7.900000095367432)
Descriptors: MW 512.45, ALogP 5.58, HBA 7, HBD 4, PSA 94.21, QED 0.31
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)Nc1ccc(F)cc1
InChIKey: KKGVZYDSUWECFB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.43, ALogP 4.43, HBA 3, HBD 1, PSA 63.24, QED 0.66
Compound (SMILES): COCc1ncc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5cccc(C#N)c5)cc4s3)cc(C)cc2n1
InChIKey: SZFBXJMWVPXXJJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 69.36 nM (pChEMBL 7.159999847412109)
Descriptors: MW 543.58, ALogP 6, HBA 9, HBD 1, PSA 119.25, QED 0.24
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: XKPKYSMBXFRNFB-WAKHXKBOSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 725.75, ALogP 5.83, HBA 6, HBD 3, PSA 136.48, QED 0.2
Compound (SMILES): Cc1nn(C)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: DVTSMPKZIZMYQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 403.45, ALogP 2.19, HBA 9, HBD 2, PSA 129.43, QED 0.52
Compound (SMILES): C=C(C)[C@@H]1CCC(C(=O)O)=C[C@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: LDMILSDGSQMZOB-VQTJNVASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.56, ALogP 6.43, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCCCNC1CCN2CC1
InChIKey: HWBWPJIHOPWUTG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.53, ALogP 4.3, HBA 6, HBD 1, PSA 55.21, QED 0.47
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCCc2ccccc2C1
InChIKey: YHFSNCYNXBEOGL-JYFHCDHNSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 647.68, ALogP 5.24, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): COCCNC(=O)c1[nH]c2ccc(C#CC(C)(C)O)cc2c1-c1ccnc(N)n1
InChIKey: RBQKJMCJDMRRGO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.45, ALogP 1.71, HBA 6, HBD 4, PSA 126.15, QED 0.39
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): O=C(C1CCN(CCO)CC1)N1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIKey: YTTLYYZNHHKANY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity recombinant human TMEM97 assessed as inhibition constant
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 458.52, ALogP 4.84, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): CCC(N)(CC)c1ccnc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c1
InChIKey: MVYWULXPOKYILU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki < 0.03 nM (pChEMBL 10.52299976348877)
Descriptors: MW 403.49, ALogP 3.12, HBA 9, HBD 3, PSA 133.45, QED 0.45
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCn1ncc2ccccc21
InChIKey: SSRJJXNVDZIIQM-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 311.28, ALogP 1.46, HBA 5, HBD 3, PSA 118.44, QED 0.67
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: JHFNXTKPJXIXOV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.26, ALogP 4.79, HBA 4, HBD 0, PSA 30.93, QED 0.73
Compound (SMILES): NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: QLFQEYWYRHJUHA-SFTDATJTSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 577.7, ALogP 1.61, HBA 7, HBD 5, PSA 180.16, QED 0.14
Compound (SMILES): CC(C)n1cc(-n2nc(C(=O)NN3CCCC(C(=O)O)C3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: UZBGZCZFLVWJKM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 3256.1 nM (pChEMBL 5.489999771118164)
Descriptors: MW 491.55, ALogP 2.29, HBA 8, HBD 2, PSA 125.59, QED 0.54
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)[C@H]2C=C[C@@H]1C2
InChIKey: BCPFHFTYCQVWBK-MRLZPSRLSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.29, ALogP 4.58, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): O=c1c2ccncc2nc(F)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: HPGIPIGMKOJREZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 448.84, ALogP 3.51, HBA 6, HBD 1, PSA 93.95, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: BKKFFEPPXYKHSN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 539.66, ALogP 5.79, HBA 7, HBD 3, PSA 130.13, QED 0.23
Compound (SMILES): CNc1nc(Nc2cn(C)nc2C)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: BUGHKAJGIGJJGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 392.43, ALogP 1.35, HBA 10, HBD 3, PSA 141.46, QED 0.46
Compound (SMILES): COc1ccc(C(=O)O[C@]2(C)[C@H](C)CC[C@]3(C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)C(C=O)=C[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]32)cc1
InChIKey: XCNRFFABUVJGJY-KBPAOHIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.81, ALogP 7.03, HBA 6, HBD 2, PSA 110.13, QED 0.2
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: XNLLLGMVINXUME-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 329.35, ALogP 2.87, HBA 6, HBD 1, PSA 58.18, QED 0.88
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccc(Br)s3)c(-c3ccc(Br)s3)nc2c1)N1CCCCCC1
InChIKey: QQWOPRKUBZZCDQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.45, ALogP 8.18, HBA 5, HBD 1, PSA 41.05, QED 0.24
Compound (SMILES): CC(=O)N(C)c1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)cc1
InChIKey: OIWMDDNTOHIYLR-CYBMUJFWSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 7528 nM (pChEMBL 5.119999885559082)
Descriptors: MW 427.89, ALogP 4.43, HBA 6, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)Nc2ccc(C(F)(F)F)nc2)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: QQHVZYVHABBIAX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 151.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.82, ALogP 5.77, HBA 5, HBD 3, PSA 104.82, QED 0.36
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: IHFORQBTLUVIRJ-TUGCOKMYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 679.68, ALogP 3.83, HBA 7, HBD 4, PSA 156.71, QED 0.27
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: SVQVKRDZZDWOGY-VXNXHJTFSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 707.86, ALogP 0.36, HBA 9, HBD 10, PSA 284.15, QED 0.03
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: DPEPOVOGTGJOOO-KIBLKLHPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 509.97, ALogP 3.59, HBA 7, HBD 4, PSA 142.08, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4ccccc4F)c3)c(=O)c2c1
InChIKey: WVYCEZUOBCBZFH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 542.4, ALogP 4.04, HBA 7, HBD 1, PSA 115.2, QED 0.38
Compound (SMILES): Nc1nc(OCc2cccc(Cl)c2Cl)c2nc[nH]c2n1
InChIKey: QTJXJDLLNGBYJR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.14, ALogP 2.82, HBA 5, HBD 2, PSA 89.71, QED 0.78
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(cc2F)c(=O)c(-c2c(F)cccc2Cl)cn3C(C)C)c1=O
InChIKey: PFDVHQQXCAWGRR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH by DCIP dye based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.9, ALogP 4.04, HBA 7, HBD 1, PSA 82.05, QED 0.47