lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]nc(C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)CC2)c1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F
InChIKey: CJDJFXSLLYQBOD-ICSBZGNSSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 662.6, ALogP 3.92, HBA 7, HBD 4, PSA 156.6, QED 0.24
Compound (SMILES): COc1ccccc1-n1cc(-c2ccccc2Sc2ccc(N)cc2)nn1
InChIKey: QJXONXQQQZMWLO-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.47, ALogP 4.68, HBA 6, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4nnc(N)s4)cc32)CC1
InChIKey: STNCYOMCDXCPMI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 541.73, ALogP 3.58, HBA 9, HBD 3, PSA 132.16, QED 0.3
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3(O)CCS(=O)(=O)CC3)ccc2n1
InChIKey: HUPYJTGZVSDOKD-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.52, ALogP 4.53, HBA 6, HBD 2, PSA 92.18, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2Cl)c1
InChIKey: SSPPKKGHYMLVJX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 597.12, ALogP 6.05, HBA 8, HBD 4, PSA 114.52, QED 0.17
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2cccc3cccnc23)cn1
InChIKey: SVRIEKROKSMELF-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.33, ALogP 1.77, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2ccccc2)cc1
InChIKey: QVDXMPUCBFHBLV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured at 6 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.81, ALogP 5.33, HBA 3, HBD 2, PSA 47.28, QED 0.62
Compound (SMILES): CCOc1cccc(CNC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c1O
InChIKey: KFLORLMSCDDOAD-DMMKYTHCSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 472.54, ALogP -3.18, HBA 12, HBD 9, PSA 218.93, QED 0.18
Compound (SMILES): CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]3CSSC[C@@H](C(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O
InChIKey: JLHIMHCGBBJRGP-ZQPDLPRFSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in Xenopus laevis oocytes at -80 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2763.24
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CC2c2ccc(F)cc2)CC1
InChIKey: ITRMZYSEZBCBEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.87, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCn3nnnc3-c3ccc4c(c3)OCO4)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: RZHQYNOYLZXZNU-NWAXMWBDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 686.94, ALogP 8.02, HBA 9, HBD 1, PSA 108.59, QED 0.18
Compound (SMILES): C[C@H](CCC1(O)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XDUQIOJDOPDMHF-SZFRISSFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.65, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: FGBPDVXLLDHZTQ-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 675.4, ALogP -2.63, HBA 19, HBD 7, PSA 323.6, QED 0.11
Compound (SMILES): CC(=O)N(Cc1ccc(OCc2ccc(F)cc2)cc1)C(C(=O)NC1CCCCC1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: GCYOJGNHSQSNLB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 606.09, ALogP 6.78, HBA 4, HBD 3, PSA 111.73, QED 0.18
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccccc3C)c3ccc(C)cc23)CN1
InChIKey: VIYGPZIYLSPDBJ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.47, ALogP 3.56, HBA 5, HBD 1, PSA 63.46, QED 0.77
Compound (SMILES): Nc1cc(N2CCNCC2)c2ccccc2n1
InChIKey: KNBCGROIEFXNMZ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 196000 nM (pChEMBL 3.7100000381469727)
Descriptors: MW 228.3, ALogP 1.23, HBA 4, HBD 2, PSA 54.18, QED 0.77
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCF)c2c1
InChIKey: VFECHVVMLRIBQV-GOSISDBHSA-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 447.51, ALogP 3.4, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: XQPOQGBASRDUGC-FJOUPPRMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 4551.26
Compound (SMILES): CCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: SZWXXUKSELBLQK-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.59, ALogP 4.36, HBA 5, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n1CC[C@@H](C(F)(F)F)N2C[C@@H](O)c1ccccc1
InChIKey: PZFUMOISBVVUGC-CVEARBPZSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.42, ALogP 1.95, HBA 7, HBD 1, PSA 70.83, QED 0.81
Compound (SMILES): COc1ncc(-c2ccn3ncnc3c2)cc1NS(C)(=O)=O
InChIKey: LWRIJLCLNBOBCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 319.35, ALogP 1.17, HBA 7, HBD 1, PSA 98.48, QED 0.77
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(CN)nc2)c(C)c1-c1ccc(F)cc1
InChIKey: CMYMZIBAHPIODZ-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.35, ALogP 3.15, HBA 4, HBD 1, PSA 56.73, QED 0.81
Compound (SMILES): NCCc1cc2ccccc2[nH]1
InChIKey: WRAUXDQDRDJTKM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 160.22, ALogP 1.67, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)cc1Cl
InChIKey: ZLMWRECPZFKFGF-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 558.41, ALogP 6.43, HBA 6, HBD 2, PSA 71.54, QED 0.34
Compound (SMILES): C#CCN(C)Cc1nnn(C)c1CCCC
InChIKey: DRYNXHBGZJPBMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
Measurement: IC50 = 94700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 220.32, ALogP 1.22, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): COc1cc(Nc2ccnc3ccc(I)cc23)cc(OC)c1OC
InChIKey: YULUHUJTIHWRMI-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 436.25, ALogP 4.61, HBA 5, HBD 1, PSA 52.61, QED 0.59
Compound (SMILES): CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2C2=CCOC2)cc1Cl
InChIKey: PGJCCDDVYSTICD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.94, ALogP 3.54, HBA 6, HBD 1, PSA 94.59, QED 0.69
Compound (SMILES): CN1CCCCCOc2cc(cc3c2N(C)C(=O)CC3)Nc2cc1nc1c(C#N)cnn21
InChIKey: PTSXSYLZIAGVNX-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of Bcl6 (unknown origin) by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 431.5, ALogP 3.25, HBA 8, HBD 1, PSA 98.79, QED 0.58
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)c(F)c3)c2cc1OC
InChIKey: DCGMTKVDJLEJHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 490.46, ALogP 5.26, HBA 6, HBD 1, PSA 86.75, QED 0.38
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: UGDNJOZZYFGNIL-WNJRYGEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.48, ALogP 5.63, HBA 5, HBD 2, PSA 90.13, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(c2ccc(C(F)(F)F)cc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CNFVDZPOTJXDJY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.48, ALogP 3.03, HBA 7, HBD 1, PSA 91.53, QED 0.47
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccnc(NC(=O)CCn3cnnn3)c2)[nH]1
InChIKey: OSBLXMOEJWVGRZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 374.41, ALogP 2.46, HBA 7, HBD 2, PSA 114.27, QED 0.54
Compound (SMILES): CC#Cc1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC2=O)cc1
InChIKey: GYNKABFXKFEOSM-WMLDXEAASA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 380.42, ALogP 1.08, HBA 6, HBD 2, PSA 113.01, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccc4occc4c3)cc2)cc1
InChIKey: YHCRTROKSYQSRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.42, ALogP 5.18, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC2CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIKey: XJZQLOCDSYFIEE-DKSOTBSCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 727.9, ALogP 4.4, HBA 8, HBD 4, PSA 172.03, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1CNC(=O)CC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SNFFHPZHSXLDMF-UQVOKIMRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1834.97
Compound (SMILES): O=C(CC(=O)N[C@H]1CCOC1=O)CC1CCCC1
InChIKey: WEFSXAMEWPDYBJ-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Agonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 253.3, ALogP 0.96, HBA 4, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): O=C(Nc1cccc2[nH]ccc12)c1ccccc1
InChIKey: RIBGOMNJCZCHGI-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1ccccc1
InChIKey: MGGIHMBPADVHLK-MLNNCEHLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at forskolin-stimulated CFTR F508del mutant in human NHBE cells after 18 to 24 hrs in presence of GLPG1873 by voltage-clamp based assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 538.56, ALogP 5.71, HBA 6, HBD 1, PSA 98.19, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3cccs3)NC(=O)c3ccccc3)cccc12
InChIKey: QREBXDYXQCIBHJ-DEOSSOPVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 535.69, ALogP 4.96, HBA 5, HBD 3, PSA 104.37, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF)C(C)C
InChIKey: GMZBJLPXLOYLJY-IGRGDXOOSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant LZ-fused MALT1 (340 to 789 residues) (unknown origin) using Ac-LRSR-AMC as substrate by fluorescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 633.77, ALogP 1.75, HBA 7, HBD 6, PSA 195.81, QED 0.08
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)cc1
InChIKey: OEQZNQBWTHMIFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.59, ALogP 3.2, HBA 6, HBD 2, PSA 118.28, QED 0.58
Compound (SMILES): [O-][S+](Cc1cnc(Cl)s1)C(c1ccccc1)c1ccccc1
InChIKey: XPLLQVMTIAUPKC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 347.89, ALogP 4.83, HBA 3, HBD 0, PSA 35.95, QED 0.62
Compound (SMILES): COC1CN(C(=O)[C@H]2CC[C@H](c3ccc4nc(C)nc(N[C@H](C)c5cccc(C(F)(F)F)c5)c4c3)CC2)C1
InChIKey: DFCFNFIPVIJAMR-MISYRCLQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 526.6, ALogP 6.26, HBA 5, HBD 1, PSA 67.35, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: OJZSGTISNWNLQR-WEPGHRJFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2578.99
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc3c2CNCC3)[C@@H](O)[C@H]1O
InChIKey: IRRYGHOMAHMGTM-TWHPPBISSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.45, ALogP 0.74, HBA 8, HBD 4, PSA 112.66, QED 0.52
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C(=O)O
InChIKey: AMWWGPAAICSTSU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 348.24, ALogP 5.4, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: ILBXHMLHMLGBPH-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 reduction in pheophorbide A efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by flow cytometry
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.88, ALogP 5.61, HBA 1, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cnc2ccc(N3CCCC3c3cc(F)ccc3F)cn12
InChIKey: CNHYZGWDMRJBNF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using poly GT as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET Assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 436.44, ALogP 5.35, HBA 4, HBD 1, PSA 49.64, QED 0.47
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N(CC)CC)cc2cccnc12
InChIKey: RPWAQWOTIMAIOH-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 329.44, ALogP 4.09, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2c3ccccc3CC2C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: GXDGYNVUVVWKTI-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.46, ALogP 3.07, HBA 6, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2ccccc2n1
InChIKey: WYXDQNSKBLMKDE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 292.34, ALogP 3.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: VGKAEQIGHSQLNW-MRXNPFEDSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.5, ALogP 3.73, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): CCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: BGIJRPHYKJQJAZ-CKAQCJTGSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.98, ALogP 4.27, HBA 5, HBD 2, PSA 105.47, QED 0.53
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: VAMURUGGFWIEGH-HNQTZCPWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3382 nM (pChEMBL 5.46999979019165)
Descriptors: MW 3015.69
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c(O)c2)c(C(=O)O)c1
InChIKey: MBBVHIZZNYMISS-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 597.5, ALogP 6.95, HBA 5, HBD 4, PSA 135.62, QED 0.16
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cc(Cl)ccc3C2)CC1
InChIKey: PWAMOODUNUXEIM-RHDGDCLCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.93, ALogP 3.92, HBA 2, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: YLVBQGLIQXQGPH-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 315.76, ALogP 2.12, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): CN(CCCCc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: IJCHLSOUODSNEP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.48, ALogP 5.15, HBA 4, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCSC(=S)N(C)C)cc3)ncc2F)c1
InChIKey: NXZJMCKGFHQPQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 526.66, ALogP 5.58, HBA 8, HBD 3, PSA 91.41, QED 0.17
Compound (SMILES): Br.c1ccc(-n2cc(C3=NCCN3)c(-c3cccs3)n2)cc1
InChIKey: QEFLTOBJRBGFLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 294.38, ALogP 2.95, HBA 5, HBD 1, PSA 42.21, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)N[C@@H](Cc6ccccc6)C(=O)O)ccc5o4)cc3F)cc2)cc1Br
InChIKey: WXKDJTONEIXKGK-XIFFEERXSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 751.61, ALogP 7.62, HBA 7, HBD 4, PSA 142.79, QED 0.09
Compound (SMILES): N#CN1CCC(=CC(=O)N2CC(c3ccccc3)C2)C1
InChIKey: LWKQVPPTSGJAQD-UHFFFAOYSA-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 267.33, ALogP 1.73, HBA 3, HBD 0, PSA 47.34, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccccc1C(=O)O
InChIKey: QUAFNALOLHHWGL-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 301.73, ALogP 3.69, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCc1c(C(=O)NCc2ccc(OC)c(F)c2)sc2nnc(C)c(C)c12
InChIKey: BRIJMFLYSZRZHK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.45, ALogP 3.95, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): O=C(C1CCN(c2cnccc2-n2cc(Br)cn2)CC1)N1CC(F)C1
InChIKey: BTVHVVUBTCVPAG-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibitory Assay: For the measurement of CH24H inhibitory activity, using the human CH24H lysate prepared in Experimental Example 2, the amount of 24-HC produced from cholesterol by catalytic activity of CH24H was measured in the presence of a test compound, and compared with that measured in the absence of the test compound. That is, a test compound solution at various concentrations was mixed with a reaction buffer (50 mM potassium phosphate containing 0.1% BSA and Complete, EDTA-free, pH 7.4) and human CH24H lysate. Then, [14C] cholesterol (53 mCi/mmol specific activity, 15 μM) was added, and CH24H reaction was performed at 37° C. for 5 hr. After completion of the reaction, a quenching solution consisting of chloroform/methanol/distilled water (2:2:1 v/v) was added, and the resulting 24-HC was extracted by shaking. The extract was applied to silica gel thin layer chromatography (ethyl acetate:toluene=4:6), and the obtained 14C-24HC fraction was measured with BAS2500 (Fujifilm Corporation).
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 408.27, ALogP 2.43, HBA 5, HBD 0, PSA 54.26, QED 0.78
Compound (SMILES): CC(=O)CC(c1c(O)c2ccccc2oc1=O)C1CCCCCCC1
InChIKey: GYGPNWSMDBCPED-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 342.44, ALogP 4.92, HBA 4, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCc2cccc3ccccc23)CCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ACMSTPDEUQRJEC-UXSDZZPMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 10 mins in presence of AdoMet followed by substrate addition by fluorescence based SAHH-coupled assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.63, ALogP 1.31, HBA 11, HBD 5, PSA 185.87, QED 0.17
Compound (SMILES): O=c1cc(N2CCC(Cc3ccccc3)CC2)[nH]c(=O)[nH]1
InChIKey: GYQGBSUIWKNUJG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 285.35, ALogP 1.52, HBA 3, HBD 2, PSA 68.96, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(CC)ccc1O2
InChIKey: URKNFBQKAOGVDE-NRFANRHFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 462.55, ALogP 4.37, HBA 5, HBD 2, PSA 96.55, QED 0.6
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(Br)c1
InChIKey: DRHMYSLIPCJNJZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.15, ALogP 3.43, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CNc1cc(Nc2cccn(C)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: QLUUYWKYHPDHTM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 353.39, ALogP 1.11, HBA 8, HBD 3, PSA 105.35, QED 0.63
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCN(C)CC4)CCCC5)n3)cc2F)cn1
InChIKey: LFXAXDPRBGLNHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.64, ALogP 5.53, HBA 8, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): Cc1cc(-c2nn(C3CCCN(C(=O)CN(C)C)C3)c3ncnc(N)c23)nn1C
InChIKey: PMTUBYPQTHBSPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.49, ALogP 0.84, HBA 9, HBD 1, PSA 110.99, QED 0.69
Compound (SMILES): Cc1[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(OP(=O)(O)O)cc1
InChIKey: UHRYVBFOZNHIJL-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 477.46, ALogP 5.09, HBA 5, HBD 3, PSA 116.92, QED 0.34
Compound (SMILES): COC(=O)c1cnn(-c2nn3c(F)ccc3c(=O)[nH]2)c1C1CC1
InChIKey: KEYRGGYDKXKVLZ-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 317.28, ALogP 1.01, HBA 7, HBD 1, PSA 94.28, QED 0.73
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)C
InChIKey: ABMVDSZWQUCFEY-YFNKSVMNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 747.76, ALogP 2.35, HBA 11, HBD 7, PSA 280.21, QED 0.04
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: REIUSODTVBSVPQ-WNVHLOTPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 2.76, HBA 7, HBD 3, PSA 113.29, QED 0.63
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(S(N)(=O)=O)cc12
InChIKey: MNPYYJSIRNXVBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2LR receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.35, ALogP 1.7, HBA 4, HBD 2, PSA 93.77, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: FMJHTHOTFZJMNT-SUUXYXAXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 904.13, ALogP -1.18, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): O=C(NCCC#CCCNc1ncnc2[nH]ccc12)Nc1ccccc1
InChIKey: FQENLUBXRSGGOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.41, ALogP 2.98, HBA 4, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC3CCC(C2)O3)CC1
InChIKey: CXSFVTMRWPSLGO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MGLL derived from mouse brain homogenates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.88, ALogP 4.46, HBA 5, HBD 0, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)(c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1)N1CCOCC1
InChIKey: BCDZKMDJIFTCDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.56, ALogP 3.85, HBA 5, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)CC1
InChIKey: ACPTZVNKQXQCNO-IBGZPJMESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli using alpha-KG as substrate assessed as decrease in D-2-HG production after 90 mins by quadrupole mass spectrometry
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 478.6, ALogP 3.59, HBA 7, HBD 1, PSA 90.9, QED 0.58
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(OCc3ccccc3)cc2o1
InChIKey: CQMIQVZMBHCHDD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 281.31, ALogP 2.83, HBA 4, HBD 1, PSA 65.46, QED 0.8
Compound (SMILES): Cc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: DRSPOFHFFGNEDL-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.42, ALogP 1.3, HBA 6, HBD 4, PSA 121.17, QED 0.44
Compound (SMILES): CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](N)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: LPCBPIORAZSYNK-LEJKDQSTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM after 72 hrs by MTT assay (Rvb = 1353.98 +/- 303.33 nM)
Measurement: IC50 = 135.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.76, ALogP 5.68, HBA 4, HBD 3, PSA 75.71, QED 0.48
Compound (SMILES): Cl.Cl.Cl.N#C/N=C(\N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1
InChIKey: XDKVCRQANZIJEJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum preincubated for 10 mins followed by histamine addition during 30 mins equilibration period with washing every 10 mins
Measurement: Kd = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 504.72, ALogP 4.71, HBA 5, HBD 1, PSA 81.12, QED 0.15
Compound (SMILES): C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cc(F)c[nH]c3=O)nc21
InChIKey: PFZGZCZIXCGFEY-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.33, ALogP 1.83, HBA 7, HBD 3, PSA 121.35, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCC2
InChIKey: VUGGEMRDGKPGTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.34, ALogP 2.76, HBA 7, HBD 1, PSA 116.77, QED 0.64