lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: OTIXLTRXSJVNSB-WNUBZRJOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1582.67
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(O)c(O)c2)cc1)c1ccc(O)c(O)c1
InChIKey: MXAJGNRGVKYBOB-NXZHAISVSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of recombinant human Alpha-synuclein aggregation expressed in Escherichia coli incubated for 72 hrs by ThT fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.4, ALogP 4.3, HBA 6, HBD 4, PSA 115.06, QED 0.28
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CC=C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
InChIKey: UTGFMAZRZWWMGA-FYRAAZNISA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1612.91
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)C(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: WHUBJUBXRGBARJ-UHFFFAOYSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: UCVILFFOACCDJY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 430.53, ALogP 5.46, HBA 4, HBD 1, PSA 72.63, QED 0.4
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)n(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1
InChIKey: GWHITIFYXMSHBG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 426.48, ALogP 3, HBA 7, HBD 1, PSA 87.38, QED 0.54
Compound (SMILES): O=C(NCC1CCCN(Cc2ccccc2)C1)c1ccc2ccccc2c1
InChIKey: GWHUPERVLFNZSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 4.48, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): NCc1ccc(-c2nccs2)cc1
InChIKey: MWGGYXKCGLWOGT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 190.27, ALogP 2.27, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CC1C=C(c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: VQMYUUNTQAABFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 651.83, ALogP 4.84, HBA 9, HBD 2, PSA 98.24, QED 0.38
Compound (SMILES): Cc1ccc(CNC(=O)n2cnc3ccccc32)cc1
InChIKey: SHNPPRYEYYZNRR-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 265.32, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC(C)N(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: UFVQMJNACIVNSS-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 362.91, ALogP 2.96, HBA 5, HBD 2, PSA 74.07, QED 0.83
Compound (SMILES): COc1cc(/C=C(\C(C)=O)C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: GNFAHFJPJFEMRR-CJLVFECKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.57, ALogP 4.42, HBA 6, HBD 3, PSA 100.55, QED 0.18
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccc(C#N)cc3)ccc(C)c2cn1
InChIKey: NJRDESRTNBBMTM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.39, ALogP 4.22, HBA 3, HBD 2, PSA 77.81, QED 0.75
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1CC[C@H](OC/C=C/COc2cccc(c2)N3)[C@H]1CO
InChIKey: IXSHGDNLGAZWNH-IOGRCVRYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.46, ALogP 2.25, HBA 9, HBD 2, PSA 107.94, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N1CCCOC21
InChIKey: WGJUGSPSRXWJKZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 (unknown origin) using biotinylated acetyl-histone H4 peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 346.43, ALogP 4.78, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): Cc1ccc2nc(-c3ccoc3)c(NCc3ccccc3)n2c1
InChIKey: ZYWLESADPLWEEV-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.37, ALogP 4.51, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): CC(Oc1cccc2cccnc12)C(=O)Nc1ccccc1N1CCOCC1
InChIKey: BQJSTKHPGMXBTN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.44, ALogP 3.48, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): CCCCNc1nc(N)nc2ccn(CCOc3ccccc3)c12
InChIKey: ZGWACFLOHSOMLT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 325.42, ALogP 3.3, HBA 6, HBD 2, PSA 77.99, QED 0.62
Compound (SMILES): CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ISNUDPZKTPLBGX-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.49, ALogP 5.72, HBA 7, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): Cc1c(CCN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O
InChIKey: HNPLPVLVYXNSCE-UHFFFAOYSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 436.51, ALogP 1.82, HBA 7, HBD 0, PSA 84.74, QED 0.68
Compound (SMILES): C[C@@H](c1ccc(-c2cncc(F)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: QAJYZVCUZHBDBT-AFMDSPMNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.51, ALogP 5.46, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): CN(C)CCNCc1ccccc1Sc1ccccc1Cl
InChIKey: KEFJETYMHIDAFA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 320.89, ALogP 4.14, HBA 3, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): NC(c1csc([N+](=O)[O-])c1)P(=O)(O)CC[C@H](N)C(=O)O
InChIKey: HWKCLORKWKMUIF-UUEFVBAFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.27, ALogP 0.69, HBA 7, HBD 4, PSA 169.78, QED 0.32
Compound (SMILES): CCOc1ccc(Br)c2c1B(O)O[C@@H]2CN
InChIKey: SRLJPXAJFYRCBS-MRVPVSSYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 285.93
Compound (SMILES): Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: IFNGNCGBQQUZPB-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): CCOc1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: FNINLBQTWPWAGR-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.41, ALogP 4.32, HBA 4, HBD 1, PSA 59, QED 0.81
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)c2ccccc12
InChIKey: PVDAVPURTZRKAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotin substrate incubated for 1 hr by HTRF method
Measurement: IC50 = 3937 nM (pChEMBL 5.409999847412109)
Descriptors: MW 467.55, ALogP 5.13, HBA 7, HBD 1, PSA 99.64, QED 0.36
Compound (SMILES): COc1ccc(-c2ccn(-c3ncccc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)n2)cc1
InChIKey: HOCLFGFXNUVPOM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 469.5, ALogP 2.34, HBA 7, HBD 2, PSA 129.2, QED 0.36
Compound (SMILES): c1csc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1
InChIKey: DKNLZLLDBFTQIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.33, ALogP 3.27, HBA 5, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3cc(Br)ccc3c2=O)c1
InChIKey: UEQQBRZTULTLEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): CCOc1ncccc1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: XMRZCHQXDMTJHN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.38, ALogP 4.84, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): Cc1nc(C)c(-c2nsc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)s1
InChIKey: VYQZEVWCKWMIEV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 573.63, ALogP 4.72, HBA 11, HBD 1, PSA 112.92, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N/C(=N\C#N)NC1c1cccs1
InChIKey: HEDRHIXFBDPSPN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 290.35, ALogP 1.66, HBA 5, HBD 2, PSA 86.51, QED 0.65
Compound (SMILES): Cc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)sn1
InChIKey: AVNUHUISPNHKBL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.55, ALogP 2.98, HBA 7, HBD 1, PSA 82.97, QED 0.73
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC
InChIKey: UQFOFVAWUNYLAO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 11.36 nM (pChEMBL 7.949999809265137)
Descriptors: MW 541.82, ALogP 6.7, HBA 5, HBD 2, PSA 66.73, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nncs2)=NC1c1ccc(F)cc1Br
InChIKey: OFJCXECLYDYVHU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 510.39, ALogP 2.68, HBA 9, HBD 1, PSA 88.94, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nccc2-c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1
InChIKey: YEOOLIYKRBVUQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 558.71, ALogP 4.85, HBA 10, HBD 1, PSA 109.14, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3cc(F)ccc3c2=O)c1
InChIKey: RGEKCZDYWMGORO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(=O)N1CC(n2cc(C3CC3)c3c2C(c2ccc(Cl)cc2)N(c2cc(C)c4nnn(C)c4n2)C3=O)C1
InChIKey: NBJPFMDWXKYTQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 (44 to 477 residues) (unknown origin) using acetyl-histone H4 as substrate after 35 mins by TR-FRET assay
Measurement: IC50 < 11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 516.01, ALogP 4.16, HBA 7, HBD 0, PSA 89.15, QED 0.41
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccccc3-c3ccccc3)c(N)c2c1C
InChIKey: FZKREJMXGAEATE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 4.49, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): COc1ccc2occ(C(=O)Nc3ccc(C)cc3)c(=O)c2c1
InChIKey: VKKYOQADGFPQLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 210.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCNc1ncccn1
InChIKey: KBVCKMSITJPRSL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 469.62, ALogP 3.64, HBA 8, HBD 3, PSA 98.15, QED 0.26
Compound (SMILES): O=C1CCCN1C(c1ccc(O)cc1O)c1c(O)ccc2ccccc12
InChIKey: OJUJBVNMGMKMSI-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 349.39, ALogP 3.67, HBA 4, HBD 3, PSA 81, QED 0.67
Compound (SMILES): NC(=O)CN1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)CC1
InChIKey: FYHJSXVIDYMDGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.48, ALogP 1.71, HBA 8, HBD 2, PSA 133.02, QED 0.47
Compound (SMILES): Cc1c(-c2nnc(-c3ccccc3Cl)o2)nnn1-c1ccccc1
InChIKey: MFUAIDXMBZLKTD-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.77, ALogP 3.95, HBA 6, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1
InChIKey: XDFKWGIBQMHSOH-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Displacement of [I125]amyloid beta (1 to 40) from human RAGE domain V expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.86, ALogP 5.32, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC(C)c1cccc2cc(C(=O)O)[nH]c12
InChIKey: FDRHWXHKWSSVBJ-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.24, ALogP 2.99, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](c2ccc(CC(NC(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NC(CO)CO)C(=O)N[C@@H]3CCCc4ccccc43)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: XIWLVQBKXWLKBR-LSATXCLKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1082.42
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)cc1
InChIKey: NNIOYGYUKRTEHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 579.66, ALogP 4.54, HBA 8, HBD 2, PSA 136.56, QED 0.28
Compound (SMILES): Cc1cc(C)c(CS[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c2ccccc2)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O)c(C)c1
InChIKey: QATDCWRDHIUWKU-BXHYZMNOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1231.48
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(Cl)ccc4F)CC3)cc2)[C@H]1CC(=O)O
InChIKey: XPADCVCRAXFACB-XOBRGWDASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 513.92, ALogP 5.74, HBA 5, HBD 1, PSA 65.37, QED 0.5
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NCCO
InChIKey: BFYJEWSZCRQMBV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.41, ALogP 2.2, HBA 7, HBD 4, PSA 99.17, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCc2c([nH]c3ccccc23)C1)c1ccc(F)cc1
InChIKey: CCTCKYNXDULHSP-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 344.41, ALogP 3.14, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): COc1ccc(CSc2nc(C(C)(C)C)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: HLZBGRSZQLTREE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 559.73, ALogP 5.61, HBA 6, HBD 2, PSA 97.39, QED 0.31
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIKey: KOVUQUXRMIAWMX-WNJJXGMVSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human recombinant PDE1A expressed insect sf9 cells by radiometric assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 746.64, ALogP 5.31, HBA 9, HBD 0, PSA 129.39, QED 0.13
Compound (SMILES): Cn1ccc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1
InChIKey: VPIMCGUXQFMNAI-QYBDOPJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 588.59, ALogP 3.84, HBA 8, HBD 0, PSA 102.98, QED 0.26
Compound (SMILES): O=C(OCCF)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: YBQFMGUWXJJOBE-OWOJBTEDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of [3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 446.93, ALogP 5.45, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CC(C)C(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: WDTHDWKPTWWHLS-LJQANCHMSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 571.54, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: SQGHWOMLSGMJQF-KNQAVFIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.54, ALogP 3.3, HBA 8, HBD 5, PSA 119.4, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: WKDIVCXCWMVLPY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.33, ALogP 4.51, HBA 4, HBD 2, PSA 92.05, QED 0.43
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCN(C)C(=O)C4)c3)c2c1
InChIKey: VOBPFWQIRFFCBS-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 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 365.44, ALogP 2.69, HBA 5, HBD 1, PSA 74.35, QED 0.77
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Br)cc21
InChIKey: JJGHZALDUUMGCU-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.27, ALogP 3.59, HBA 5, HBD 0, PSA 64.31, QED 0.43
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3cccnc3n2)c1
InChIKey: ZVTYUYAROCTTLR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 373.37, ALogP 4.35, HBA 7, HBD 1, PSA 103.07, QED 0.41
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(C(F)(F)F)c(Cl)cc21
InChIKey: AWFXAFKRCAUZBF-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using L-kynurenine as substrate measured after 20 hrs by LC-MS/MS method
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.63, ALogP 2.74, HBA 4, HBD 1, PSA 72.44, QED 0.95
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MUMVVBYPWGEYJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 545.57, ALogP 3.84, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): N#Cc1c[nH]c2ncccc12
InChIKey: MUCWDACENIACBH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: Ki = 3026 nM (pChEMBL 5.519999980926514)
Descriptors: MW 143.15, ALogP 1.43, HBA 2, HBD 1, PSA 52.47, QED 0.61
Compound (SMILES): Cc1cc(-c2sc(Cc3cc(F)cc(Cl)c3)nc2C)ccc1C(N)=O
InChIKey: GXKYFBVXBMKDME-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.87, ALogP 4.91, HBA 3, HBD 1, PSA 55.98, QED 0.7
Compound (SMILES): CCCCS(=O)(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIKey: GNXYKQIQVBZNRV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 447.61, ALogP 4.28, HBA 9, HBD 1, PSA 103.76, QED 0.47
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1
InChIKey: QZVPASCXOZMLLK-QYBDOPJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 588.59, ALogP 3.84, HBA 8, HBD 0, PSA 102.98, QED 0.26
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2ccccc21
InChIKey: ZAPAWBQMOBXXLS-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 436.9, ALogP 3.01, HBA 5, HBD 0, PSA 67.67, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(/C=C3\SC(=S)NC3=O)cs2)c1
InChIKey: RVXYRWWUXABDNN-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 334.45, ALogP 3.31, HBA 6, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): Cc1ncccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1
InChIKey: BTLAJERFDZDUGX-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.53, ALogP 1.76, HBA 7, HBD 1, PSA 108.39, QED 0.58
Compound (SMILES): COc1ccccc1-c1nc(/C=C2\SC(=S)NC2=O)cs1
InChIKey: NSLSITPWYINOFU-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.45, ALogP 3.31, HBA 6, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): C[C@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIKey: FJIAIVWJYPSIBO-PPHPATTJSA-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 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 362.77, ALogP 3.26, HBA 6, HBD 1, PSA 94.56, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1nccc2ccccc12
InChIKey: RFEISLVQTOTGKD-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 287.19 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.5, ALogP 3.79, HBA 6, HBD 3, PSA 95.17, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1)NO
InChIKey: NSZAPXHDCWRWIL-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 11.27 nM (pChEMBL 7.949999809265137)
Descriptors: MW 368.39, ALogP 1.95, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: GSNPTSMQCZFHTE-LHSJRXKWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 404.87, ALogP 4.54, HBA 3, HBD 1, PSA 72.63, QED 0.77
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)N2CCC[C@H]2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C/C=C\C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MIGMMTGODGEWMQ-SFOXZJNXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1584.85
Compound (SMILES): CCn1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: FUOHTQLACKKHFR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 8.39, HBA 5, HBD 2, PSA 72.72, QED 0.2
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncc3)n2C)c1
InChIKey: RHFRJOMKPVPGGP-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.5, ALogP 3.43, HBA 7, HBD 2, PSA 93.96, QED 0.45
Compound (SMILES): CNC(=O)C(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)P(=O)(O)O
InChIKey: QCYHFIUVLLYAPM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 516.72, ALogP 6.01, HBA 2, HBD 3, PSA 86.63, QED 0.28
Compound (SMILES): O=C(O)C(O)Cn1ncc2ccc(Cl)cc21
InChIKey: LTWZQCIUKKILER-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 240.65, ALogP 1.14, HBA 4, HBD 2, PSA 75.35, QED 0.84
Compound (SMILES): Cl.Cn1c(N2CCN[C@@H](c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: BJSDURLGNHXRQM-GMUIIQOCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.87, ALogP 2.65, HBA 6, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2Cl)cc1
InChIKey: VPZLUFUXSWACCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 45350 nM (pChEMBL 4.340000152587891)
Descriptors: MW 565.99, ALogP 4.18, HBA 9, HBD 1, PSA 143.72, QED 0.17
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: VLAOLJRMDZJSLN-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 413.4, ALogP 0.03, HBA 13, HBD 3, PSA 162.06, QED 0.39
Compound (SMILES): CCc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3)ccc12
InChIKey: FFERBSWFSCFUMJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.44, ALogP 4.67, HBA 4, HBD 1, PSA 68.01, QED 0.53
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)nc2ccsc12
InChIKey: UCBQBGKYOOSEBV-ONEGZZNKSA-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 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): CC(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: AQMBHDNBLFKZNE-ZDAZJVQBSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 338.41, ALogP 1.99, HBA 4, HBD 4, PSA 81.59, QED 0.38
Compound (SMILES): Cc1ccc2nc(-c3ccc(Cl)cn3)c(NCc3ccccc3)n2c1
InChIKey: MWUDXZMTFVOLHM-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 348.84, ALogP 4.97, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: DJHYVUQCNQUMID-YKORCUBHSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 940.12, ALogP 4.72, HBA 7, HBD 6, PSA 201.49, QED 0.1
Compound (SMILES): COc1ccc2c(c1)C1(C(=O)N2)C2CCC(C2)C1CNC(C)=O
InChIKey: QHWUCVFOOKJRNN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of QR2 (unknown origin) using MTT and NMeH as substrates
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 314.39, ALogP 2.07, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: ZPFUXSSYYGHHJE-HMPUUVGBSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1570.01
Compound (SMILES): CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1C1CCN(c2ccc(C(N)=O)cn2)CC1
InChIKey: NJCVMTGRSCLQAB-FQXDTITESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 451.59, ALogP 3.09, HBA 5, HBD 1, PSA 65.7, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccc(OC)cc2)cc1
InChIKey: YBOXXXHKWXQAMZ-KGENOOAVSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 381.51, ALogP 3.97, HBA 7, HBD 1, PSA 55.54, QED 0.5
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCC(F)(F)F)cc1
InChIKey: TZMYHVSAIPQPEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 541.4, ALogP 6.62, HBA 5, HBD 1, PSA 59.39, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: VUQWQPOUOAVYTH-WJVFOVLXSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10499
Assay: Inhibition of recombinant rat Kv1.1 expressed in HEK293 cells at -90 mV holding potential by whole cell patch clamp Qpatch method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1359.6