lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)CN1Cc1ccccc1
InChIKey: GLRIKBJUDRHGSB-DIRMNPINSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 697.9, ALogP 4.14, HBA 7, HBD 4, PSA 131.08, QED 0.17
Compound (SMILES): C[C@H](CC(=O)Nc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIKey: MXWSDPOMLUXVHM-SZNDQCEHSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.47, ALogP 2.75, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccnc3)CC2)nc2ccsc12
InChIKey: RTUZYZMEIYLNIT-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 496.64, ALogP 6.11, HBA 8, HBD 1, PSA 86.96, QED 0.31
Compound (SMILES): COc1ccc(CNc2c(-c3cccs3)nc3ccc(C)cn23)cc1
InChIKey: MJDBICLOSKPRDR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.46, ALogP 4.99, HBA 5, HBD 1, PSA 38.56, QED 0.55
Compound (SMILES): COc1ccccc1[C@H]1[C@]23NC(=O)C[C@H]2Oc2c(OC)cccc2[C@@H]3O[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIKey: HWCHHXWIIKWREP-IYCGSLBKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 574.63, ALogP 5.02, HBA 6, HBD 1, PSA 86.33, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: VUKVFUCKRNZAAR-CPPMQADQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS thioster domain (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 581.67, ALogP 3.01, HBA 8, HBD 3, PSA 149.13, QED 0.17
Compound (SMILES): CC1(C(=O)N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)CCC1
InChIKey: SHVCWBUOKMFDQY-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 597.57, ALogP 4.87, HBA 8, HBD 2, PSA 127.74, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: XEUWOGGAUYQDDW-CCIJQOLZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 binding to MDM2 (unknown origin) after 30 mins by SPR analysis
Measurement: Kd = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1477.68
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cccc(C(=O)NC4CC4)c3F)cc1CC2
InChIKey: BBKNLRCQMMKLGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.51, ALogP 4.15, HBA 4, HBD 3, PSA 87.3, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: OCIGEKPXGPREBW-QICLMLJOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1860.2
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2cccc(Cl)c2)c1)C(=O)O
InChIKey: SHTRMWDFDKPXFU-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 607.98, ALogP 5.12, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): CCC(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1
InChIKey: SADFFAQSWHTWLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Competitive antagonist activity at human muscarinic acetylcholine receptor M2 expressed in HEK293 cells coexpressing HA tagged Galpha-protein qi5 assessed as inhibition of 0.1 uM carbachol-induced IP1 accumulation preincubated for 30 mins followed by carbachol addition measured after 1 hr by HTRF assay
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 627.79, ALogP 4.27, HBA 7, HBD 3, PSA 128.67, QED 0.23
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccccc3O)c2C(N)=O)C(C)(C)O1
InChIKey: GUQBGXNPEQJVNA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 374.46, ALogP 3.39, HBA 5, HBD 3, PSA 101.65, QED 0.77
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccnc(NCCc2ccccc2)c1
InChIKey: UBFOCVRITJAWEH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 553.62, ALogP 5.35, HBA 7, HBD 3, PSA 96.76, QED 0.2
Compound (SMILES): COc1cc(Br)ccc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: GPBCLOCWXXEQLK-SRZZPIQSSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 13560 nM (pChEMBL 4.869999885559082)
Descriptors: MW 399.24, ALogP 4.08, HBA 4, HBD 2, PSA 70.92, QED 0.51
Compound (SMILES): CCS(=O)(=O)Oc1ccc2c(C)c(C#N)c(=O)oc2c1
InChIKey: PDSMYLQMNURHPO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 293.3, ALogP 1.7, HBA 6, HBD 0, PSA 97.37, QED 0.63
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N[C@H]3CC[C@H](O)CC3)c12
InChIKey: RJROSYGGAKJFIO-KYZUINATSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.31, ALogP 1.13, HBA 6, HBD 4, PSA 123.64, QED 0.65
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CCC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: FOJGTTXLGWEUOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 461.67, ALogP 4.53, HBA 5, HBD 1, PSA 71.53, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(c2ccc([C@@]34c5ccccc5C(=O)N3CCN4C(=O)c3ccc(F)c(F)c3)cc2)CC1
InChIKey: UZFBVGBOCALXMQ-PMERELPUSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 546.57, ALogP 4.06, HBA 5, HBD 0, PSA 73.4, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3=O)c2)c1)c1ccccc1
InChIKey: MBCRCHXSBWAXDE-FODJJAHYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 562.57, ALogP 4.35, HBA 7, HBD 2, PSA 111.55, QED 0.29
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2
InChIKey: YDRPHQYWZAUDOG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal His-tagged recombinant human SIRT-1 expressed in Escherichia coli using Fluor-de-Lys-SIRT1 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 422.49, ALogP 4.94, HBA 5, HBD 3, PSA 112.48, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(F)c5)C4)nc3)nc2n(CCC)c1=O
InChIKey: VESWEOVBAAYQLB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 520.57, ALogP 3.34, HBA 8, HBD 1, PSA 115.11, QED 0.36
Compound (SMILES): CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)c(O)c1
InChIKey: YDHDJISHFXAPMO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at CMX-GAL4N fused human ERalpha expressed in HEK293 cells assessed as reduction in E2 induced response by luciferase reporter gene assay
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.4, ALogP 4.69, HBA 3, HBD 3, PSA 60.69, QED 0.68
Compound (SMILES): CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1ccc2ccccc2c1
InChIKey: IKBYBIUKXYGCGV-STZFKDTASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.49, ALogP 4.68, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIKey: ORJDLJRUUNFZIZ-RUZDIDTESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.62, ALogP 3.55, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1C1Nc2ccccc2-c2cc(-c3ccccc3)nn21
InChIKey: SQWOBUZEINPFNU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation using xanthine as substrate after 30 mins by UV-Vis spectrophotometric assay
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 408.29, ALogP 6.2, HBA 4, HBD 2, PSA 50.08, QED 0.42
Compound (SMILES): Cc1ccc2c(Cc3c[nH]c4cc(C)ccc34)c[nH]c2c1
InChIKey: RSLUGRNHXFYYKS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 4.86, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(Cl)cc(Cl)c4)cc3)ncc2F)c1
InChIKey: NMSQPCFZOBQYIG-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type human EGFR (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 388.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 520.4, ALogP 7.7, HBA 5, HBD 3, PSA 78.94, QED 0.16
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCCCC3)n2)n[nH]1
InChIKey: FDKSHLBIBPXWTF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 475.6, ALogP 4.9, HBA 8, HBD 4, PSA 123.75, QED 0.38
Compound (SMILES): COC(=O)CNS(=O)(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: LWAJTROMLACBIU-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 558.54, ALogP -0.15, HBA 9, HBD 3, PSA 165.66, QED 0.24
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: AYJCVQNROZTYMD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 547.6, ALogP 2.34, HBA 9, HBD 5, PSA 188.31, QED 0.18
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1=O
InChIKey: MIACJJJKMWLQRA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 458.4, ALogP 2.64, HBA 7, HBD 2, PSA 110.59, QED 0.45
Compound (SMILES): Cc1ccncc1CN1CCc2c(sc3ccc(F)cc23)C1
InChIKey: ATNGVPCHSCNOMP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatic CYP3A4
Measurement: IC50 = 8561 nM (pChEMBL 5.070000171661377)
Descriptors: MW 312.41, ALogP 4.3, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccn3)c3ccc(F)cc3F)c(O)c2n1
InChIKey: BCUKAKWSCQJREX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.39, ALogP 5.12, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: GHFNCBXLFNBROT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CCCc2ccccc2)c1
InChIKey: KHPUWLSETPQJPL-FGZHOGPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 348.49, ALogP 4.13, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCOCC4=O)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIKey: WMPZGPPXBGXSNB-IINUCZPTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 646.04, ALogP 3.29, HBA 9, HBD 2, PSA 159.85, QED 0.29
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OC[C@H]2CC[C@H](C(=O)O)CC2)cc1.Cl.Cl
InChIKey: SDYPXGYPUZEIPS-BIUAGHCCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.6, ALogP 5.07, HBA 5, HBD 2, PSA 102.51, QED 0.54
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)c(Cl)c4)nc3N)c2cc1OC
InChIKey: UPNOTEPCZCDXLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 576.11, ALogP 4.52, HBA 11, HBD 2, PSA 119.48, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc5c(c4)OCO5)ccc2C)C3)ccc1C
InChIKey: HOCSWNVDRQDVLL-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 591.63, ALogP 5.52, HBA 8, HBD 3, PSA 138.02, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: ASHXJESGFZSMJQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.2
Compound (SMILES): CCCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: MWZRERWJQYQMFR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.38, ALogP 3.99, HBA 4, HBD 2, PSA 83.56, QED 0.78
Compound (SMILES): CN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: RGWRUUVOEKMYPK-VLGXOXMCSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 797.96, ALogP 0.53, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): O=c1cc(/C=C/c2cccc(F)c2)[nH]cc1O
InChIKey: LWRIJKANSRRLNR-SNAWJCMRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs under dark condition by thioflavin-T based fluorometric assay
Measurement: IC50 = 18970 nM (pChEMBL 4.71999979019165)
Descriptors: MW 231.23, ALogP 2.39, HBA 2, HBD 2, PSA 53.09, QED 0.83
Compound (SMILES): COC1=C2C(=O)c3c(O)c4c(c(CC=C(C)C)c3O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(CC=C(C)C)OC2(C)C)O[C@](C)(CCC=C(C)C)C=C4
InChIKey: YFFBVIKOAPENTD-VXNUOTEQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins measured for 30 mins by spectrometric analysis
Measurement: IC50 = 12790 nM (pChEMBL 4.889999866485596)
Descriptors: MW 628.81, ALogP 8.15, HBA 7, HBD 1, PSA 91.29, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)O
InChIKey: NMVOGVUNHODFAL-JYGHTJCZSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1015.32
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4ccccc4OC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DMJZERIZAOVMHE-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 477.38
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1cccnc1
InChIKey: VAYBQAFIXQUNOU-VIZOYTHASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Competitive inhibition of bovine xanthine oxidase using varying levels of xanthine as substrate preincubated for 10 mins followed by substrate addition measured for 15 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 257.25, ALogP 1.26, HBA 5, HBD 3, PSA 94.81, QED 0.44
Compound (SMILES): CCCn1c(O[C@@H]2CCOC2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: HGBALQZFPNYGFN-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.4, ALogP 2.35, HBA 6, HBD 1, PSA 82.03, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1Cl)c1c(NC(=O)C(F)(F)F)sc2c1CCOC2
InChIKey: NCNUAMQSUDRAIH-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.8, ALogP 4.23, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): COc1cccc(Nc2cc(-c3ccccc3)ncc2C(N)=O)c1
InChIKey: YIYCRFFVJWSCAE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 319.36, ALogP 3.6, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@H]4CCCCO4)cc3)c(F)c12
InChIKey: JQJNGAWEMYQJIQ-MRXNPFEDSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 357.36, ALogP 5.05, HBA 2, HBD 2, PSA 62.32, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(COCc3ccc(C(=O)O)cc3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: ZSLZOGSZKZDEDM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 432.56, ALogP 5.44, HBA 4, HBD 2, PSA 85.44, QED 0.47
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(S(N)(=O)=O)cc1
InChIKey: UTJDXGKLZNFFLJ-ULMVUTSCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 566.72, ALogP 4.04, HBA 6, HBD 2, PSA 127, QED 0.53
Compound (SMILES): CC(=O)NC1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: DBWWMSJPXUQEBS-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.62, ALogP 3.77, HBA 4, HBD 1, PSA 38.82, QED 0.72
Compound (SMILES): CC(C)(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: SCTQLYQZCBUULH-XNTDXEJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 444.55, ALogP 7.46, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2)c(C)c1
InChIKey: IBWGNBZJPNEUQF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 3314 nM (pChEMBL 5.480000019073486)
Descriptors: MW 487.41, ALogP 7.06, HBA 4, HBD 1, PSA 68.29, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NC5CCNCC5)ncnc43)C2)n1
InChIKey: AGLGNTHKUSBQJJ-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 406.49, ALogP 1.83, HBA 8, HBD 3, PSA 109.65, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C(C)C)C[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: LVYVCWQPNWUJRK-VPUSJEBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 526.66, ALogP 3.39, HBA 7, HBD 3, PSA 120.86, QED 0.3
Compound (SMILES): O=C1SCCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c21
InChIKey: YAAIOGGCMLWOPM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated NAD+ as substrate measured after 2 hrs
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 326.3, ALogP 2.89, HBA 4, HBD 1, PSA 62.82, QED 0.88
Compound (SMILES): Cn1ccc2c1cc(C(=O)Nc1ccccc1)n2C
InChIKey: XZBPOLDVWOZLTN-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.77, HBA 3, HBD 1, PSA 38.96, QED 0.75
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: RGKNMWKLNOOSDH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.49, ALogP 4.35, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1
InChIKey: CXEGBNQZVKLHTO-OAHLLOKOSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.35, ALogP 3.82, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(F)c4)c3)nc2n(CC)c1=O
InChIKey: IAFJJWGGCXRXTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 420.45, ALogP 2.37, HBA 7, HBD 1, PSA 90.5, QED 0.5
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccc3)c(Cl)cc21
InChIKey: LGLIIHKXNMOZID-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.75, ALogP 3.3, HBA 5, HBD 1, PSA 81.67, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1ccc2ccccc2n1
InChIKey: NRNHSVRMGOSYHO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 323.35, ALogP 2.97, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccccc2Cl)no1
InChIKey: HVVJXTSPHGPPCA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 264.71, ALogP 3.7, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccns2)C3)ccc2c1COC2=O
InChIKey: ZCCIMEHKMLKGQJ-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.54, ALogP 3.15, HBA 7, HBD 1, PSA 65.9, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: KSAKMNJFOKNIAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.52, ALogP 3.38, HBA 8, HBD 1, PSA 114.65, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1nc(Cl)nc2ccccc12
InChIKey: NVLFLJAFSQNISZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 0.958 nM (pChEMBL 9.020000457763672)
Descriptors: MW 463.93, ALogP 3.83, HBA 7, HBD 3, PSA 108.06, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: UICBKYRUUDDSBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 633.75, ALogP 6.08, HBA 7, HBD 3, PSA 121.77, QED 0.19
Compound (SMILES): O=C1CCCN1C(c1cccs1)c1c(O)ccc2ccccc12
InChIKey: TZTFTJFMZSXIPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 323.42, ALogP 4.32, HBA 3, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3ccccc3)n2)cc1
InChIKey: DBDUIVURJORLJT-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 E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 302.34, ALogP 3.67, HBA 5, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): CC(C)(Sc1ccncc1-c1ccc(C#N)cc1)C(=O)O
InChIKey: IATRELKTSMOMBJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: URAT1-Model Assay: HEK293 human embryonic kidney cells (ATCC# CRL-1573) were propagated in EMEM tissue culture medium as described by ATCC in an atmosphere of 5% CO2 and 95% air. Transfections of HEK293 cells with a model URAT1 construct was performed using L2000 transfection reagent (Invitrogen) as described by the manufacturer. After 24 h the transfected cells were split into 10 cm tissue culture plates and grown for 1 day after which the medium was replaced with fresh growth medium containing G418 (Gibco) at 0.5 mg/ml final concentration. Drug-resistant colonies were selected after approximately 8 days and then tested for 14C-uric acid transport activity. The HEK293/URAT1-model cells are plated on Poly-D-Lysine Coated 96-well Plates at a density of 125,000 cells per well.Cells were grown overnight (20-26 hours) at 37° C. in an incubator. Plates were allowed to come to room temperature and media was washed out with one wash of 250 μl of Wash Buffer (125 mM Na Gluconate, 10 mM Hepes ph 7.3). Compound or vehicle is added in assay buffer with 14C-uric acid for a final concentration of 12504 Uric Acid with a specific activity of 54 mCi/mmol. Assay Buffer is 125 mM Sodium Gluconate, 4.8 mM Potassium Gluconate, 1.2 mM Potassium phosphate, monobasic, 1.2 mM magnesium sulfate, 1.3 mM Ca Gluconate, 5.6 mM Glucose, 25 mM HEPES, pH 7.3. Plates were incubated at room temperature for 10 minutes then washed 3 times with 50 μl Wash Buffer and 3 times with 250 μl Wash Buffer. Microscint 20 Scintillation Fluid was added and plates were incubated overnight at room temperature to equilibrate. Plates are then read on the TopCount Plate Reader and an EC50 value generated. (See Enomoto et al, Nature, 2002, 417, 447-451 and Anzai et al, J. Biol. Chem., 2004, 279, 45942-45950.)
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 298.37, ALogP 3.58, HBA 4, HBD 1, PSA 73.98, QED 0.87
Compound (SMILES): CCCCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(Cl)c(C(=O)O)c4)N=C3C)o2)ccc1Cl
InChIKey: RFYYQWZTBBXILG-RGEXLXHISA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 541.39, ALogP 6.71, HBA 6, HBD 1, PSA 109.41, QED 0.19
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC2CCN(Cc3ccc(N4CCOCC4)cc3)CC2)cc1O
InChIKey: NUUOVHWYTNPUBQ-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.58, ALogP 3.71, HBA 7, HBD 1, PSA 71.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccnc2)c1
InChIKey: KHYVUPSEVVSFJS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 587.65, ALogP 6.33, HBA 5, HBD 2, PSA 77.57, QED 0.26
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccccc1)C(C)C)C(=O)OCC
InChIKey: HAPPAXKASUQTMB-ITUHNFCISA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 489.57, ALogP 1.35, HBA 7, HBD 3, PSA 139.9, QED 0.26
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)c3cccc(Nc4ccc([N+](=O)[O-])c5nonc45)c3)C2=O)cc1
InChIKey: KLFUXSASVQVXIM-UQQQWYQISA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 600.66, ALogP 6.07, HBA 10, HBD 2, PSA 160.57, QED 0.08
Compound (SMILES): CCCCCCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1
InChIKey: BWJTWRZTOIAVMF-SGNDLWITSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.6, ALogP 5.17, HBA 3, HBD 2, PSA 55.48, QED 0.44
Compound (SMILES): Cc1nn2c(-c3c(C)n[nH]c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1
InChIKey: QTDUMXRAJLFKOI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 404.35, ALogP 2.6, HBA 6, HBD 3, PSA 111.96, QED 0.49
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(OCc2ccccc2Cl)cc1
InChIKey: QKDVXPIFJKIYIF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 619.55, ALogP 7.05, HBA 7, HBD 3, PSA 117.95, QED 0.15
Compound (SMILES): O=CC1=CCC[C@@H](C(=O)O)[C@@]2(C1)Oc1ccc(O)cc1C2=O
InChIKey: TWZIYFUINRYVHC-BLLLJJGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 302.28, ALogP 1.72, HBA 5, HBD 2, PSA 100.9, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Br)ccc2OCc2ccccc2)c1
InChIKey: QGOKQMWDZNFWCI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 396.28, ALogP 5.59, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)cc1OC
InChIKey: KGNCSEZXCQLAAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 525.5, ALogP 2.1, HBA 8, HBD 3, PSA 182.4, QED 0.39
Compound (SMILES): O=C(c1csc(-c2ccc(Cl)cc2Cl)n1)N1CCOCC1
InChIKey: ULOXTKHGPLPHHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.24, ALogP 3.59, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): C#CCOc1cccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)c1
InChIKey: HYHHECXOMWGGQB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 357.37, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCOCC3)c(O)c1)O2
InChIKey: NPUJPCOYJUZEQX-FBHDLOMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 397.43, ALogP 2.86, HBA 7, HBD 1, PSA 77.46, QED 0.78
Compound (SMILES): Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: KOAITBOFZOEDOC-BJMVGYQFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in tamoxifen-sensitive human MCF7:WS8 cells after 24 hrs by CellTag 700 staining based In-cell western assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 462.5, ALogP 6.48, HBA 5, HBD 2, PSA 83.83, QED 0.25
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)nn3C)C2)n1
InChIKey: CLOYPEOSPLNILY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.51, ALogP 3.28, HBA 6, HBD 0, PSA 68.84, QED 0.68
Compound (SMILES): CCCNS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: BAJPRNWPLLWGPP-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.45, ALogP 1.5, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)c(O)c1
InChIKey: DTUBCBBTRHJBJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.37, ALogP 4.64, HBA 7, HBD 3, PSA 118.43, QED 0.3
Compound (SMILES): N=C1NCCN1CCc1ccc(Cl)c(Cl)c1
InChIKey: OUFHVFWSCOOLNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 258.15, ALogP 2.38, HBA 1, HBD 2, PSA 39.12, QED 0.87
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1F
InChIKey: YLVRDNAZJJAWJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 612.49, ALogP 6.23, HBA 3, HBD 1, PSA 100.48, QED 0.21