lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2C1=O
InChIKey: COGUXNVSSWXUCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 116800 nM (pChEMBL 3.930000066757202)
Descriptors: MW 322.15, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@@H](CCc3ccccc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: BBQSKYHKLFYCEI-UYHQWFBKSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 705.88, ALogP 5.5, HBA 6, HBD 4, PSA 142.16, QED 0.16
Compound (SMILES): O=C(O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIKey: YIERIBZRYHXYTR-OZXSUGGESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.47, ALogP 3.61, HBA 4, HBD 1, PSA 79.2, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: TYKHTTFXUAFZDN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 541.56, ALogP 6.78, HBA 6, HBD 3, PSA 109, QED 0.22
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCSc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2ccccc2F)n1C
InChIKey: HGSZSAYRSXKRHS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 534.49, ALogP 5.08, HBA 8, HBD 1, PSA 91.29, QED 0.37
Compound (SMILES): CCNc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: FXSAUUNZLUWLRE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET L1195V mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 5.12, HBA 8, HBD 1, PSA 68, QED 0.42
Compound (SMILES): CCNCc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1
InChIKey: NLVNPTRNTQDKPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 321.38, ALogP 1.95, HBA 5, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](Oc2ccccc2)[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: SDDMSHTWVZCZTR-XZBVMJHXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by fluorescence polarization-based competition assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.7, ALogP 3.37, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC(=O)C(C)(C)Oc4ccc(Cl)cc4)c(C)c3)nc2c1
InChIKey: KPWDRCHDWBCETI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (unknown origin) incubated for 30 mins by ELISA
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.99, ALogP 5.64, HBA 7, HBD 1, PSA 99.74, QED 0.25
Compound (SMILES): CC1(C)C[C@]2(CC[C@H](Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)CO1
InChIKey: UZFIQSZDZSPYTR-OWWJJEGGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.6, ALogP 4.08, HBA 7, HBD 0, PSA 81.62, QED 0.68
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3nnnc3-c3ccc(B(O)O)c(Cl)c3)c(C3CC3)cc12
InChIKey: QDESALDWVFNBLH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 531.74
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(N4CCOCC4)cc3)ccc21
InChIKey: JYQWSYZKBCOEGC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 540.66, ALogP 5.38, HBA 6, HBD 2, PSA 96.69, QED 0.28
Compound (SMILES): CC(C)S(=O)(=O)c1cc(C(C)(C)C)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: CPPRLQCSUVFPST-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.6, ALogP 3.52, HBA 6, HBD 1, PSA 94.3, QED 0.81
Compound (SMILES): CCC(CC)O[C@@H]1C=C([B-](F)(F)F)C[C@H](N)[C@H]1NC(C)=O.[K+]
InChIKey: HLUFDTRXQOFFCH-LUHWTZLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 307.14
Compound (SMILES): COc1ccc(-c2nc(NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)cc1
InChIKey: XXDREUVVBLKORH-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 464.53, ALogP 5.52, HBA 5, HBD 4, PSA 99.27, QED 0.14
Compound (SMILES): Cc1cc(-n2cc(S(C)(=O)=O)c3ccc(N[C@@H](C)c4ccc(F)cc4F)nc32)n[nH]1
InChIKey: UGWBYFCYZUIYGV-LBPRGKRZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 431.47, ALogP 3.91, HBA 6, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): CNc1cc(Nc2cccn(-c3cc(C)n(C)n3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: HQUSOQAEDDQGLX-GXTWGEPZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 451.47, ALogP 1.55, HBA 10, HBD 3, PSA 123.17, QED 0.41
Compound (SMILES): O=C(CC(=O)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)NO
InChIKey: CZUZUQPPGVNKRW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.31, ALogP 1.33, HBA 5, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCC3CCCCC3)c(O)cc2Br)C1=O
InChIKey: IUQCJQMLFZELBR-PXNMLYILSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 426.33, ALogP 4.78, HBA 5, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)C(=O)c2ccccc21
InChIKey: NLPXXGDYLOFJCZ-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.89, ALogP 4.44, HBA 4, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSC1CC(=O)N(CC)C1=O)C(=O)O)C(C)(C)C)C(C)C
InChIKey: MGSVQKIHZOGCFF-VJXWCPJASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 2748.27
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: GPMAICYMHLEGIU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 407.48, ALogP 4.02, HBA 5, HBD 2, PSA 85.83, QED 0.5
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(-c4ccc(C(=O)NCC(F)(F)F)cc4)c(F)cc3s2)o1
InChIKey: UBNQUXARYFJNPF-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 558.5, ALogP 2.3, HBA 9, HBD 3, PSA 170.17, QED 0.22
Compound (SMILES): Cc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1C(C)C
InChIKey: XCLMQLPTGZPJTO-JMDDWNQGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 2126 nM (pChEMBL 5.670000076293945)
Descriptors: MW 583.77, ALogP 3.46, HBA 7, HBD 6, PSA 139.48, QED 0.25
Compound (SMILES): COc1cc(Nc2ncnc3cc(-c4cccs4)sc23)cc(OC)c1OC
InChIKey: ZDRDDLAPYKXFRU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of wild type VEGFR2 (unknown origin) by bioluminescent ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.5, ALogP 5.19, HBA 8, HBD 1, PSA 65.5, QED 0.48
Compound (SMILES): CCc1sc2ncnc(NC(C(=O)O)c3ccccc3)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: UGCSGSCETNYDFA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 499.57, ALogP 7.09, HBA 6, HBD 2, PSA 84.34, QED 0.24
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cl.Cl
InChIKey: WBUCJFNLJGZXKJ-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 648.73, ALogP 5.4, HBA 7, HBD 4, PSA 117.79, QED 0.18
Compound (SMILES): COc1ccc(N/N=C(\Cl)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MTFFDEQFKGDXLJ-ZHZULCJRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 382.83, ALogP 1.95, HBA 6, HBD 3, PSA 122.88, QED 0.52
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)Cc2nnn[nH]2)c1
InChIKey: HNHKFDUWJZKHPK-NUNAXRQHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.63, ALogP 2.66, HBA 6, HBD 2, PSA 121.1, QED 0.57
Compound (SMILES): C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4cc5ccccc5s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MVFHDPFKRCFQHC-MEARMAJISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 432.93, ALogP 3.33, HBA 6, HBD 3, PSA 79.15, QED 0.58
Compound (SMILES): N#Cc1c(S)nc(N)c(C(=O)N2CCCCC2)c1-c1ccc(Cl)cc1
InChIKey: FGUOLQQJGDWFJU-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 52530 nM (pChEMBL 4.28000020980835)
Descriptors: MW 372.88, ALogP 3.77, HBA 5, HBD 2, PSA 83.01, QED 0.79
Compound (SMILES): CC(=O)N1CCC(Cn2c(-c3cc(C)c(O)c(C)c3)nc3ccccc32)CC1
InChIKey: AHYTYQQBENVCLW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.49, ALogP 4.28, HBA 4, HBD 1, PSA 58.36, QED 0.74
Compound (SMILES): Cc1ncc2nccn2c1-c1cc(F)c(Oc2nccc3occc23)c(F)c1
InChIKey: IVOJONHUTRPKEU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.34, ALogP 4.92, HBA 6, HBD 0, PSA 65.45, QED 0.45
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C
InChIKey: JOFQASHOJZNENS-CHSWCHKYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 903.13, ALogP 4.89, HBA 12, HBD 6, PSA 232.41, QED 0.05
Compound (SMILES): O=C(O)CCCc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc12
InChIKey: XXEFZHSUBJCNKN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 571.5, ALogP 6.71, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): COc1cccc(C)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: QTQLBIPFABIRED-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.51, ALogP 5.45, HBA 5, HBD 1, PSA 74.59, QED 0.51
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(N)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIKey: GDVKIBPQAMCHCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 5.78, HBA 4, HBD 3, PSA 104.89, QED 0.42
Compound (SMILES): O=C(Nc1nc(N2CCOCC2)c2nc[nH]c2n1)c1ccccc1
InChIKey: GCAYZZWZOVYWMX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation at Tyr705 residue in human MDA-MB-231 cells by sandwich-ELISA
Measurement: IC50 = 13020 nM (pChEMBL 4.880000114440918)
Descriptors: MW 324.34, ALogP 1.44, HBA 6, HBD 2, PSA 96.03, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: UFUXIPADWDHAOE-JHKJEGEHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 3360.72
Compound (SMILES): Cc1c(N2CCC(C)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: LYZFLXIYLBVKQY-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.55, ALogP 3.58, HBA 6, HBD 1, PSA 73.26, QED 0.6
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12
InChIKey: JFMDQUNZJASHDL-JLHYYAGUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 350.44, ALogP 4.3, HBA 4, HBD 1, PSA 41.05, QED 0.65
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)nc(N2CCOCC2)c1
InChIKey: GWBMGDCMHZGDJG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 381.44, ALogP 2.41, HBA 7, HBD 1, PSA 85.39, QED 0.74
Compound (SMILES): CCCOc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1C
InChIKey: XINURALAQUCABZ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 290.32, ALogP 2.83, HBA 4, HBD 1, PSA 76.74, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccn1
InChIKey: SLROIDVEJFGPDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.49, ALogP 4.38, HBA 5, HBD 3, PSA 98.83, QED 0.46
Compound (SMILES): CC(C)S(=O)(=O)CN1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIKey: NKRVVRCTBQTZFK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 596.65, ALogP 6.94, HBA 5, HBD 1, PSA 89.85, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: NUTHTLQGGHXCLA-XDJHFCHBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.38, ALogP 4.56, HBA 2, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccc(Cl)cc4Cl)cc3O2)cc1
InChIKey: UTOJQJTYUMLAAY-AVRDEDQJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.37, ALogP 6.46, HBA 4, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XRIMNMBURPYKSW-YQPISLQPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2915.52
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1F
InChIKey: CUCWBEYGCLXEQT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 415.47, ALogP 4.12, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cccc(Cc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: LPKOOUYKBOKXFZ-JIDHJSLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 388.51, ALogP 3.79, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CNC/C=C/c2ccccc2)[C@@H](O)[C@@H]1O
InChIKey: CAKMUVKRDJODMZ-MYYOWIPTSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 438.53, ALogP -2.77, HBA 10, HBD 8, PSA 189.47, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2cccnc2)cc1
InChIKey: JXPUPKGPUCKYBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 493.57, ALogP 3.87, HBA 5, HBD 3, PSA 117.42, QED 0.31
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)cn2)c2ccc(Cl)cc12
InChIKey: RGHKWMVTDDSXCB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.26, ALogP 4.15, HBA 5, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): O=C(c1cnn2c(C3CCNCC3)cc(=O)[nH]c12)C1CC1
InChIKey: CCIASDKSHIIWPW-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Plasma-based Clot Lysis Assay: The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by selected test compounds.The test compounds were dissolved in 1% acetic acid and further complemented with an equal volume of DMSO. The resulting stock solutions were serially diluted in 0.5% acetic acid/50% DMSO. 1 μL aliquots of these solutions were placed into 384 well microplates (Greiner, black, transparent bottom), followed by 30 μL of diluted human citrated plasma (platelet-poor, final concentration: 5%; supplemented with fibrinogen, final concentration: 3 μM; dilution buffer: 20 mM HEPES, 150 mM NaCl, 0.01% Brij (pH 7)). The reactions were started by addition of 20 μL of CaCl2 (final concentration: 10 mM), and tPA (tissue plasminogen activator, final concentration: 0.2 nM) in dilution buffer, followed by an additional volume of 20 μL dilution buffer for improved mixing. The reactions were incubated at 37° C. Clot formation and degradation was monitored spectrophotometrically by kinetic optical density measurements at 405 nm. IC50 values were determined by comparing the resulting time courses with the time course of a blank control reaction.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.34, ALogP 1.08, HBA 5, HBD 2, PSA 79.26, QED 0.83
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N2C(=O)CNC2=O)cc1
InChIKey: XDKLWSNAVQWLIC-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 403.44, ALogP 2.63, HBA 5, HBD 2, PSA 96.33, QED 0.64
Compound (SMILES): CC(C)COc1ncc(-c2cn(CC(C)C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: NQTPZRKKOTXCSM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 478.01, ALogP 4.74, HBA 6, HBD 1, PSA 90.29, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cc(C(F)(F)F)on1
InChIKey: UGVCKGNYUMOIGC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.3, ALogP 3.8, HBA 7, HBD 3, PSA 130.85, QED 0.47
Compound (SMILES): CC(=O)N1CCC(c2cc(C)c3nc(C)nc(N[C@H](C)c4cccc(C)c4)c3c2)CC1
InChIKey: JPKQZYRGTKIUKA-GOSISDBHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.57, ALogP 5.45, HBA 4, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc3[nH]ncc3c2)C1=O
InChIKey: RJYQONUBHSBQJP-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.81, ALogP 2.14, HBA 4, HBD 3, PSA 98.32, QED 0.58
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)Cc1cc(F)c(/N=N/c2c(F)cccc2F)c(F)c1.[Br-]
InChIKey: WIWMAJHDFKOHBB-RXQWRGDBSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in HEK293T cells co-expressing Galpha subunit and PLC-beta3 by split luciferase complementation assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.43, ALogP 4.99, HBA 5, HBD 0, PSA 55.54, QED 0.27
Compound (SMILES): CNc1cc(NC(C)=O)nc(-c2cccc(C)c2C)c1
InChIKey: BOOFLAUEYOEJMP-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 269.35, ALogP 3.37, HBA 3, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: KMLOBYCAJVUHKQ-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 562.59, ALogP 3.12, HBA 12, HBD 6, PSA 209.89, QED 0.12
Compound (SMILES): CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Br)cc1)CCC2
InChIKey: NBWUXYDEYSKQGH-ZVBGSRNCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.26, ALogP 4.43, HBA 4, HBD 1, PSA 70.18, QED 0.79
Compound (SMILES): Cc1cc(OC2CN(S(C)(=O)=O)C2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: OELMUQDCSAWOAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.47, ALogP 1.43, HBA 7, HBD 1, PSA 101.49, QED 0.84
Compound (SMILES): Nc1ncc2[nH]cc(-c3cccc(C#CC(O)c4nccs4)c3)c2n1
InChIKey: MLOOAVADQUAVKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.4, ALogP 2.75, HBA 6, HBD 3, PSA 100.71, QED 0.48
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4nc5ccccc5s4)ccc3OC[C@H]21
InChIKey: WYHZBLQNTZAKGM-ZJSXRUAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 481.62, ALogP 4.43, HBA 7, HBD 1, PSA 72.92, QED 0.46
Compound (SMILES): N#Cc1cnc(NC2CC3(C2)CC(Oc2ncccc2C(N)=O)C3)nc1
InChIKey: MCKVKOFBTGBSHJ-JXYJEYSOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH substrate and ATP
Measurement: IC50 = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.38, ALogP 1.64, HBA 7, HBD 2, PSA 126.81, QED 0.84
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc(C#N)cc1
InChIKey: XMQXBRXYUJWGMG-HNFZXMERSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 13342 nM (pChEMBL 4.880000114440918)
Descriptors: MW 502.7, ALogP 7.31, HBA 5, HBD 0, PSA 71.68, QED 0.23
Compound (SMILES): O=C(Nc1cc2ccc(N3CCOCC3)nc2cc1N1CCCCC1)c1cnn2cccnc12
InChIKey: VPYLKSOSDMIVFP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457.54, ALogP 3.36, HBA 8, HBD 1, PSA 87.89, QED 0.5
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCCc2ccccc21
InChIKey: YZYDDVVTTQQQIA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 322.19, ALogP 4.29, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: XJCKNZYKOXJOGQ-FBFQAIJDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 2356.76
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2cnc(-c3cccc4cn[nH]c34)cn2)C1
InChIKey: NGAZKIGQCYBXLE-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 365.37, ALogP 2.24, HBA 6, HBD 2, PSA 110.59, QED 0.69
Compound (SMILES): CC(C)COc1ccc(-c2nn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cn1
InChIKey: FJKQUKONXVRWFW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 446.5, ALogP 3.03, HBA 7, HBD 1, PSA 103.18, QED 0.6
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: VEOHEURZGMDLFV-XUQVELTISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1819.04
Compound (SMILES): O=C(Nc1ccc(Oc2cc(Br)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl
InChIKey: LGGHYBAKEQQAGB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 488.66, ALogP 7.31, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): C#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: YGDMANQLVYBPFW-WOUKDFQISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.35, ALogP -2.77, HBA 11, HBD 4, PSA 188.7, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccnc(N)c2/N=C/c2ccnc(NC(=O)C3CC3)c2)cc1
InChIKey: BQEDONNWWPTUGF-LGJNPRDNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.44, ALogP 4.13, HBA 5, HBD 2, PSA 93.26, QED 0.66
Compound (SMILES): CN1CCc2c(sc3ncnc(Nc4ccc(Br)cc4)c23)C1
InChIKey: SMXVSAWTFOASIN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.3, ALogP 4.19, HBA 5, HBD 1, PSA 41.05, QED 0.73
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C3CCc4cc(B(O)O)ccc43)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: XHLJWOPAAKUIHE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 562.43
Compound (SMILES): CCN(CC)C(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIKey: SROMBAQYBJJYEK-HAVVHWLPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 3.61, HBA 4, HBD 2, PSA 82, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(F)cc5)c4)sc3C(N)=O)cc2)CC1
InChIKey: AOJLKCOPUDMYTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 530.63, ALogP 4.8, HBA 7, HBD 3, PSA 103.59, QED 0.32
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)c2ccc3cccnc3c2)s1
InChIKey: WTJMFZQZLGETDK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.38, ALogP 1.98, HBA 6, HBD 1, PSA 85.94, QED 0.8
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccccc3N)cc2s1
InChIKey: ZBSMRRNLVFVMSL-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 298.37, ALogP 2.39, HBA 5, HBD 3, PSA 94.03, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCCC2
InChIKey: AXGFISUCYWQIJU-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells assessed as activation of SEAP incubated for 24 hrs by quanti-blue SEAP assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 351.47, ALogP 2.58, HBA 5, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2occc2c1
InChIKey: JGLHXQXUHKJCKZ-NWLBSPLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-n1cc2c(n1)CNCC2
InChIKey: RITYCXPNFJKAQH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of recombinant human PD1 (25 to 167 residues)/human PDL1 (19 to 238 residues) interaction after 40 mins by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 289.38, ALogP 3.49, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1ccccc1N(C)CC(=O)Nc1cccnc1
InChIKey: JAWXVFAMGGJCBF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 255.32, ALogP 2.46, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CCOc1ccc(Cc2nc3cc(/C(C)=N\N)ccc3n2CCN(CC)CC)cc1
InChIKey: GNMJJFZGHSZBHN-IMRQLAEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.56, ALogP 4.05, HBA 6, HBD 1, PSA 68.67, QED 0.31
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(F)cccc1Cl
InChIKey: QVQCNVTVIGIROT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293 cells assessed as reduction in resiquimod-induced NFkappaB production at 1.5 to 5 uM incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.67, ALogP 5.77, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)ccnc1C
InChIKey: DSANOIYYWJKUNE-FXVJXKIMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 795.8, ALogP 3.09, HBA 12, HBD 6, PSA 281.07, QED 0.03