lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1ccccn1
InChIKey: YIUDIFPFHAOQNN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 231.3, ALogP 2.39, HBA 3, HBD 0, PSA 45.56, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)cc1NC(=O)c1cccc(Br)n1
InChIKey: DZSOMEKOVBRHHK-OKILXGFUSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 530.4, ALogP 3.96, HBA 8, HBD 3, PSA 104.3, QED 0.41
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1nnn(C(C)(C)C)n1
InChIKey: AGVUPVUXDHHUDG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.53, ALogP 2.42, HBA 10, HBD 2, PSA 138.66, QED 0.46
Compound (SMILES): C/C(=C1/c2ccc(Cc3c(C4CC4)nc4cc(Cl)ccn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIKey: WCVHNSAVEPWGCQ-CVKSISIWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 528.97, ALogP 6.14, HBA 6, HBD 1, PSA 85.42, QED 0.3
Compound (SMILES): O=c1cc(OCCCN2CCN(c3ncccn3)CC2)c2ccccc2o1
InChIKey: BRVSDYDXHMMLIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 21630 nM (pChEMBL 4.670000076293945)
Descriptors: MW 366.42, ALogP 2.17, HBA 7, HBD 0, PSA 71.7, QED 0.49
Compound (SMILES): CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PMELDLGCQWNZCA-PLCAJSEJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NSTR1 in HT-29 cells incubated for 2 hrs by liquid scintillation counter
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 873.07, ALogP -0.54, HBA 10, HBD 13, PSA 347.14, QED 0.03
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1
InChIKey: YABXUEPTYIOIEG-WJDWOHSUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 368.41, ALogP 3.37, HBA 5, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(NCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: GGNQLDGHZXOOSQ-SAPNQHFASA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.73, ALogP 6.43, HBA 4, HBD 3, PSA 73.05, QED 0.12
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C2CC2)C4)c1
InChIKey: CBJLMMZJKTZZCR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.54, ALogP 3.01, HBA 7, HBD 0, PSA 73.66, QED 0.59
Compound (SMILES): CCn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: XCEYIDNSVBTGAG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 465.52, ALogP 3.26, HBA 8, HBD 1, PSA 99.63, QED 0.37
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cccnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: SSHLZMDEQQUFCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human full length recombinant His-tagged ABL1 expressed in baculovirus infected Sf9 insect cells using tyrosine 2 peptide as substrate preincubated for 1 hr measured after 2 hrs in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.58, ALogP 4.66, HBA 5, HBD 1, PSA 51.71, QED 0.54
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N(C)S(C)(=O)=O)c2cn[nH]c2c1
InChIKey: KAOAFTNEHBACSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 363.41, ALogP 3.03, HBA 4, HBD 2, PSA 86.29, QED 0.75
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccc(Cl)cc3)no2)C1
InChIKey: FGYYZBAALBWINK-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 316.75, ALogP 2.28, HBA 5, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)C1CCOCC1
InChIKey: YKRXSAOWHZYRRL-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 376.46, ALogP 3.62, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(CC(=O)O)(OC(C)=O)C(=O)N2
InChIKey: BYDACMJBQUJAKX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.27, ALogP 0.83, HBA 5, HBD 3, PSA 121.8, QED 0.71
Compound (SMILES): CC(C)n1ncc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIKey: CMSKUEAPWBQFNS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.49, ALogP 5.13, HBA 8, HBD 2, PSA 119.99, QED 0.45
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccsc1
InChIKey: FANNOBCKHRYEOQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 205.28, ALogP 2.73, HBA 3, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCCO)=C(c2ccccc2)c2ccccc2)cc1
InChIKey: UAZKUHQJWPGNSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human full-length ERalpha expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.55, ALogP 5.21, HBA 3, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(NN=C3C(=O)NC(=O)NC3=O)n2C)n(C)c1=O
InChIKey: BETBIKCJYWBSKI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Binding affinity to MERS-CoV papain-like protease by SPR analysis
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.28, ALogP -2.9, HBA 11, HBD 3, PSA 161.48, QED 0.49
Compound (SMILES): COc1cc(-c2cc(C3=NN(C4CCCCCC4)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)ccc1C(=O)NCC(N)=O
InChIKey: QVCWRRMGQUWMOJ-BJKOFHAPSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 558.68, ALogP 4.44, HBA 6, HBD 2, PSA 123.32, QED 0.37
Compound (SMILES): Cn1nccc1-c1oc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1Br
InChIKey: SYVWLBAQTJCGHV-GOEBONIOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 162.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 463.76, ALogP 3.97, HBA 5, HBD 2, PSA 72.09, QED 0.61
Compound (SMILES): CCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: DCLMAZOHJZIQAQ-JCNLHEQBSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.59, ALogP 2.24, HBA 6, HBD 2, PSA 104.54, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIKey: DENJRYMBKIFOOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 1463 nM (pChEMBL 5.829999923706055)
Descriptors: MW 374.44, ALogP 4.69, HBA 4, HBD 2, PSA 67.26, QED 0.28
Compound (SMILES): CCN(CC)C(=S)Oc1ccc(C(=O)Nc2cccc3ccccc23)cc1
InChIKey: GREQUCSPWQUZPQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.5, ALogP 5.1, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COCCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1
InChIKey: AGKAPYSFKVNSOT-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 5331 nM (pChEMBL 5.269999980926514)
Descriptors: MW 570.5, ALogP 4.42, HBA 8, HBD 1, PSA 116.59, QED 0.3
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccc(C(=O)O)cc1
InChIKey: JUNPTJLZTSNUAM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 245.23, ALogP 1.55, HBA 4, HBD 2, PSA 79.53, QED 0.84
Compound (SMILES): C#CC(C)N(C)Cc1ccc(Br)cc1
InChIKey: SBYUNPNYNCAPLF-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 394000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 252.16, ALogP 2.9, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1
InChIKey: WWLNINGKWIULEZ-UWGISFBZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F fluorescent probe from human recombinant His-tagged MDM2 (1 to 118 residues) after 15 mins by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 722.29, ALogP 5.28, HBA 6, HBD 4, PSA 136.71, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cccc(Cl)c2)s1
InChIKey: YRMRPWLAKLYLHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.27, ALogP 6.37, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)OC2)cc1
InChIKey: QIBINRXSNISEHN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 389.5, ALogP 4.22, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): Nc1ncc(N2CCN(c3ccccc3-c3ccccc3)CC2)c(N)n1
InChIKey: YWYMUWNXZFMLTG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 346.44, ALogP 2.63, HBA 6, HBD 2, PSA 84.3, QED 0.76
Compound (SMILES): CCCCCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: YIRXWVQFSJXDRB-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.69, ALogP 5.93, HBA 5, HBD 3, PSA 86.88, QED 0.22
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CCc2ncc(CC(C)(C)C)[nH]2)cc1
InChIKey: BVROWLWFKAJGAB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.5, ALogP 5.24, HBA 3, HBD 1, PSA 54.98, QED 0.6
Compound (SMILES): CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1
InChIKey: SXWMIXPJPNCXQQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 521.42, ALogP 5.12, HBA 7, HBD 3, PSA 95.17, QED 0.32
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(O)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: RSPOBTIHMPIJDT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 395.42, ALogP 4.43, HBA 5, HBD 3, PSA 90.62, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)N(C2CC2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIKey: NFCZKQYEAWWXPC-ISLYRVAYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 462.57, ALogP 5.05, HBA 3, HBD 1, PSA 66.48, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)c3ccccc32)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XMPHAZGYKQFHDI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.42, ALogP 2.55, HBA 7, HBD 1, PSA 91.53, QED 0.51
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1
InChIKey: NURQFGFJWUREMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 0.1445 nM (pChEMBL 9.84000015258789)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2)CC1
InChIKey: NKGJGVYTQADDEB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.47, ALogP 2.14, HBA 6, HBD 1, PSA 107.67, QED 0.71
Compound (SMILES): CCOc1cccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc12
InChIKey: ACPZWFXITZCSCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 311.29, ALogP 3.77, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1ccc(-c2ccccc2)cc1
InChIKey: VNTFHGKPOUFEIY-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.44, ALogP 5.24, HBA 5, HBD 1, PSA 93.3, QED 0.32
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1ccc(Cl)c(Br)c1
InChIKey: WKTVEPAXEKXDKZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 396.68, ALogP 3.13, HBA 5, HBD 2, PSA 89.07, QED 0.71
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1CCc1ccccc1
InChIKey: DXWDTZRLISMHBB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 237.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 300.34, ALogP 3.21, HBA 5, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): CCOc1ccc2[nH]cc(C3=CCN(Cc4ccco4)CC3)c2c1
InChIKey: KDRJTKWHBBRUGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 322.41, ALogP 4.45, HBA 3, HBD 1, PSA 41.4, QED 0.75
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: BIGIOGZXGNXUFF-GVUKDKGQSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 685.52, ALogP 3.45, HBA 7, HBD 6, PSA 203.99, QED 0.11
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1C1CCCC1
InChIKey: OLMIBFRQWCVKGU-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 338.37, ALogP 3.56, HBA 5, HBD 1, PSA 93.3, QED 0.58
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN(C1CC1)C2
InChIKey: GJBOPYPHCOVRIE-SFHVURJKSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 531.75, ALogP 6.32, HBA 7, HBD 2, PSA 70.15, QED 0.26
Compound (SMILES): O=C(CC1CCCN1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: KZRBMBFMZVEGPG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 398.56, ALogP 3.75, HBA 6, HBD 3, PSA 66.05, QED 0.63
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1CC2OC3
InChIKey: XCVWKCGUFCXDHN-VSUHRXMYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 316.44, ALogP 4.76, HBA 3, HBD 2, PSA 49.69, QED 0.73
Compound (SMILES): O=c1cc(CNc2ccccc2)occ1O
InChIKey: BZBHVNAKHRUCLG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.22, ALogP 1.96, HBA 4, HBD 2, PSA 62.47, QED 0.82
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCCC(F)(F)F)cn3)cc(F)c1F)N=C(N)S2
InChIKey: PXXKPAMPVRIFRU-IWMITWMQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 531.51, ALogP 4.02, HBA 8, HBD 2, PSA 111.72, QED 0.5
Compound (SMILES): COc1cccc(NCc2nnc3n2N=C(c2cccc(OC)c2)CS3)c1
InChIKey: FLJIATFYKRWYMD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.46, ALogP 3.27, HBA 8, HBD 1, PSA 73.56, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(F)c(Br)c2)n(C)c1=O
InChIKey: GGVSEHBIFYLRCF-UHFFFAOYSA-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 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.29, ALogP 2.14, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1)c1c(Cl)cccc1Cl
InChIKey: VXKDMIZVLVJLMS-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced TNFalpha production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.34, ALogP 5.74, HBA 4, HBD 3, PSA 82.94, QED 0.31
Compound (SMILES): Cn1c(Oc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc(=O)n(O)c1=O
InChIKey: VABQDFYTBPEVCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 378.31, ALogP 3.26, HBA 6, HBD 1, PSA 73.46, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCOc2cccc(Nc3ccccc3F)c2C1
InChIKey: HCJWPYDAKXNGHM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]T0901317 from N-6HN-MBP-Avi-TCS-tagged human RORgamma LBD (P260 to K518 residues) preincubated for 30 mins followed by ligand addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.45, ALogP 4.29, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OC)cc1
InChIKey: DUOBRJOSFTXCLL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.49, ALogP 5.14, HBA 7, HBD 1, PSA 102.1, QED 0.36
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(Br)cc2)CC1
InChIKey: APHYOGGMGBLRML-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 304.23, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1N1CC(C(=O)NCC(N)=O)C1
InChIKey: QCQJPSGLQWZKFW-ZWKOTPCHSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 1.27, HBA 6, HBD 2, PSA 117.33, QED 0.6
Compound (SMILES): COc1ccnc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)n1
InChIKey: LMSJRUQWZJHAFW-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 412.37, ALogP 1.68, HBA 7, HBD 3, PSA 116.26, QED 0.7
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: DQPXMBOAZPWLFN-ZVAGFZNZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 682.04, ALogP 10.43, HBA 4, HBD 2, PSA 92.7, QED 0.11
Compound (SMILES): COCCCNC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21
InChIKey: MNPOXHQAEYQJMC-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.34, ALogP 2.99, HBA 5, HBD 1, PSA 73.47, QED 0.72
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O.NC(CO)(CO)CO
InChIKey: DMVOZOAZDAFQQX-MUCZFFFMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 553.55, ALogP 2.77, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): O=C(NCCCN1CCN(c2nccc3ccccc23)CC1)c1ccccc1
InChIKey: FJTUELRAUXXLBI-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: ALKKWBPMCDDKKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild-type partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by kinomescan assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 901.44, ALogP 5.89, HBA 13, HBD 3, PSA 184.63, QED 0.06
Compound (SMILES): COCCC(C(=O)OC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: VQJXXDXNXKWSDD-ADRQNKRLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 521.04, ALogP 3.98, HBA 7, HBD 1, PSA 103.7, QED 0.43
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S
InChIKey: MKXRFRQBBRGOAK-GATIEOLUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 583.52, ALogP 6.95, HBA 5, HBD 2, PSA 82.63, QED 0.17
Compound (SMILES): Cc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC/C=C/CN)[C@@H]2NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: GEBDBNBQOSHILQ-OVVUVABUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 511.64, ALogP 2.27, HBA 7, HBD 5, PSA 129.83, QED 0.26
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: WEMWEQGYQWENGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 439, ALogP 4.72, HBA 3, HBD 2, PSA 51.37, QED 0.5
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3c(NC(=O)c4ccccc4)cccc3s1)CCNC2
InChIKey: QSAJIEJCTPYSLP-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 519.7, ALogP 5.25, HBA 7, HBD 4, PSA 95.15, QED 0.26
Compound (SMILES): COC[C@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CC[C@H](OC)C4=O)c(C=O)nc32)ncc1C#N
InChIKey: MJQKRDMYSNDTKT-AOMKIAJQSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.58, ALogP 2.34, HBA 9, HBD 2, PSA 149.78, QED 0.47
Compound (SMILES): CCC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1
InChIKey: ZXTYIIDDTFQCGV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of human PRMT6 using [3H]SAM as donor and [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 300.41, ALogP 2.42, HBA 3, HBD 3, PSA 74.15, QED 0.73
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccc(-c2ccccc2)cc1
InChIKey: WOZUTMVBBZQCAD-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 277.32, ALogP 3.52, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): NCCCCS(=O)(=O)N1CCC(NC(=O)c2cc(C3CC3)on2)CC1
InChIKey: VAKOZGNOZBFUMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.48, ALogP 0.81, HBA 6, HBD 2, PSA 118.53, QED 0.65
Compound (SMILES): CN1CCN(Cc2cccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)c2)CC1
InChIKey: VMLNYXQPWGCFAK-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.64, ALogP 3.69, HBA 7, HBD 0, PSA 40.43, QED 0.6
Compound (SMILES): C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CNC(=O)O2)C1
InChIKey: ARWUHLDNIJAUAD-ROUUACIJSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 324.38, ALogP 2.97, HBA 5, HBD 1, PSA 79.94, QED 0.92
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC1CCOCC1
InChIKey: QQRAFSJREPNVPV-UZDFUANBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 1809 nM (pChEMBL 5.739999771118164)
Descriptors: MW 445.64, ALogP 5.9, HBA 5, HBD 0, PSA 57.12, QED 0.4
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)c2c(=O)[nH]1
InChIKey: DCQTYKQXUDEDCB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.4, ALogP 2.37, HBA 5, HBD 5, PSA 153.96, QED 0.34
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(F)c1
InChIKey: RIJLGAAFADNAOV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 217.24, ALogP 2.81, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@H]5O)c4)cnn3c2)cn1
InChIKey: XNFKXJMQKWMQNN-QZTJIDSGSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.51, ALogP 2.89, HBA 8, HBD 2, PSA 97.34, QED 0.53
Compound (SMILES): NC(=O)C[C@H]1CNc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: IMTXAMMYSYUYSB-LBPRGKRZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.82, ALogP 1.99, HBA 5, HBD 3, PSA 113.76, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: NXVSIVOMSMWEAU-MXGZSICKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1075.28
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2cccc(Br)c2)c(=O)n1-c1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1
InChIKey: MEJIZAOYTQIGPW-VMTVTTGYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 639.31, ALogP 3.78, HBA 8, HBD 2, PSA 122.74, QED 0.23
Compound (SMILES): CCn1nnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)n1
InChIKey: GAYCJTWIFXKMLS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 467.53, ALogP 3.6, HBA 8, HBD 2, PSA 110.75, QED 0.38
Compound (SMILES): O=C(O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: QJKRMFMEFICLPS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 514.24, ALogP 5.02, HBA 5, HBD 4, PSA 123.93, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: LQCSAVLURRTZMD-UJLGHMMASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) assessed as reduction in amidolytic activity using S-2251 as the substrate after 4 mins
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 585.75, ALogP 3.57, HBA 6, HBD 5, PSA 156.41, QED 0.13
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)NC3CCCC3)c2)cnn1
InChIKey: FGIHJNWTWCXSLO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 16341 nM (pChEMBL 4.789999961853027)
Descriptors: MW 331.44, ALogP 2.98, HBA 4, HBD 1, PSA 71.95, QED 0.93
Compound (SMILES): C/C1=C\CC(=O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIKey: WGKCHOCRVKQKKB-XGPMAYMTSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of strychnine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 248.32, ALogP 2.81, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(N/N=C1\CCc2cccc(O)c21)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: LTRRSMRFIGONRZ-NCELDCMTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 3.72, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC1=CC(=O)c2ccccc2C1=O
InChIKey: VHEJCVCBEMBNDP-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 3.8, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)cn5)cc4)c12)COC3
InChIKey: PNABENBGOCOVDT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.41, ALogP 3.63, HBA 7, HBD 2, PSA 107.95, QED 0.49
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cccnc3)c(Cc3ccccc3)c1COC2
InChIKey: KHDSTVQDUUSMAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.49, ALogP 4.05, HBA 6, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CCO)cc21
InChIKey: YYUZHMZMPXWWQN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.47, ALogP 3.88, HBA 4, HBD 2, PSA 58.28, QED 0.54