lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)N(C(=O)[C@@H]2CCC(=O)N2)C/C=C\C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC1=O
InChIKey: LKBICTPMPNFGGP-AUADCYOXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1537.84
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#CCN4CCCCC4)c3)nc2n(CCC)c1=O
InChIKey: MOYOQMHZGILYOF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.55, ALogP 2.06, HBA 8, HBD 1, PSA 93.74, QED 0.57
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)cc(N)c1=O
InChIKey: AMNOLIPFEYJDBI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400-mediated transcriptional repression after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 292.34, ALogP 3.43, HBA 4, HBD 1, PSA 57.25, QED 0.8
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(Cl)cn2)n1
InChIKey: DDVREPFHKISWAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 358.76, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cc(C#N)cc(OC)c3)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: HGMWSDRCFLAMIZ-INDJQTKRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.51, ALogP 3.91, HBA 6, HBD 1, PSA 89.86, QED 0.82
Compound (SMILES): c1cc(-c2nc3ccc(OCCCN4CCCCC4)cc3o2)ccc1OCCCN1CCCCC1
InChIKey: MUUCWDTTXKQBAS-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.65, ALogP 6, HBA 6, HBD 0, PSA 50.97, QED 0.32
Compound (SMILES): O=C1C[C@@H]2CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@H](c3ccc(Br)cc3)[C@H]2CN1c1ccc(-c2ccccc2)cc1
InChIKey: BOWAKCPBWPWIPL-VMQUFCTFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 674.46, ALogP 8.23, HBA 3, HBD 1, PSA 49.41, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cncnc2)c1
InChIKey: WYBVPDJUCBGYKI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 588.63, ALogP 5.72, HBA 6, HBD 2, PSA 90.46, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2OCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1
InChIKey: HGKPOUOFOGCUGV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 543.62, ALogP 4.19, HBA 9, HBD 1, PSA 99.97, QED 0.3
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccccc2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: LQDDZGBHQMBYRE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.47, ALogP 5.62, HBA 7, HBD 1, PSA 86.48, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(F)c1
InChIKey: IJVHRUXFLFGTDS-YCRREMRBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 383.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 350.37, ALogP 2.13, HBA 4, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: JXSFBKRZYZNXNV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 556.67, ALogP 5.48, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cc(O)cc2Br)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: SOIISLHZHRZXMO-VGSWGCGISA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.36, ALogP 4.32, HBA 4, HBD 1, PSA 31.64, QED 0.65
Compound (SMILES): Cc1c(F)cccc1COc1ccccc1-c1nc2cccnc2o1
InChIKey: UTECSFQUKBXAMX-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPLC method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 334.35, ALogP 4.92, HBA 4, HBD 0, PSA 48.15, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@H]3CCN(C(=O)NC(C)(C)C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VZRZTHKOLJCFEG-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 569.68, ALogP 3.1, HBA 7, HBD 4, PSA 149.96, QED 0.25
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N2CCSCC2)CC1
InChIKey: HTOLGNGWFAVNAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.48, ALogP 3.04, HBA 5, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(CCCO)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: MMTJMDKKUIMADW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 487.54, ALogP 5.08, HBA 6, HBD 4, PSA 112.16, QED 0.23
Compound (SMILES): FC(F)(F)c1cc(Cl)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HXRQTGTWDIAOLJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 32833 nM (pChEMBL 4.480000019073486)
Descriptors: MW 430.82, ALogP 2.28, HBA 8, HBD 0, PSA 76.5, QED 0.69
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CC(F)(F)C3)n2)CC1
InChIKey: VCKVRMZTLPAQME-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 532.86, ALogP 3.31, HBA 7, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)nc2ccccc12
InChIKey: WZIWFRGFPDGUDG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 383.23, ALogP 5.69, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIKey: UGOODDFAPJBOMS-HNCPQSOCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 346.77, ALogP 4.03, HBA 5, HBD 1, PSA 85.45, QED 0.72
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1)Cc1coc2ccccc12.Cl
InChIKey: MXJMETRNFOIXTQ-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 311.81, ALogP 5.23, HBA 2, HBD 0, PSA 16.38, QED 0.64
Compound (SMILES): COc1cc2c(cnc3ccccc32)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: ZGLPBZFBVFCMOD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.04, ALogP 6.51, HBA 8, HBD 2, PSA 106.1, QED 0.23
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@@H](Cc2cccc(C(F)(F)F)c2)CN1
InChIKey: POALZTWRXIMVHI-XQKZEKTMSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current in presence of NaCl and NaSCN by whole cell patch-clamp method
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 273.25, ALogP 2.31, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CCCCCCC1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21
InChIKey: PSQQMRLGLNPTIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 314.39, ALogP 3.98, HBA 4, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): Cc1c(C(=O)N[C@H]2CCC[C@H](O)C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: XQZHDZPNIATRJV-HKUYNNGSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 620.48, ALogP 5.85, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): O=C(NCCN1CCNCC1)Nc1ncccc1OCc1ccccc1
InChIKey: PEZDASZYCADKJP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Astemizole from human ERG expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 > 28700 nM (pChEMBL 4.541999816894531)
Descriptors: MW 355.44, ALogP 1.69, HBA 5, HBD 3, PSA 78.52, QED 0.7
Compound (SMILES): O=C(NO)C(CCc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: PKGPEPNOVYVNGD-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 2.03, HBA 5, HBD 2, PSA 89.95, QED 0.49
Compound (SMILES): O=C(Nc1nccc2nn(-c3c(Cl)cccc3Cl)cc12)C1CC1
InChIKey: LWYNDDAUIAEHOA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 347.21, ALogP 4.08, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): c1nc2c(N3CCOCC3)nc(N3CCOCC3)nc2[nH]1
InChIKey: QOMAEQWURQWFMP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 0.03, HBA 7, HBD 1, PSA 79.4, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: KFRNSBGRAYDZJA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.37, ALogP 1.13, HBA 6, HBD 3, PSA 126.65, QED 0.64
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN
InChIKey: CPNKKQNFAYJGSS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 391.54, ALogP 2.69, HBA 6, HBD 3, PSA 86.36, QED 0.4
Compound (SMILES): N#C/N=C(\NCC12CC3CC(CC(C3)C1)C2)Nc1ccncc1
InChIKey: CJCICKPXWHIDJR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 309.42, ALogP 3.14, HBA 3, HBD 2, PSA 73.1, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nc(NCCCO)nc3c2cnn3C)cc1Cl
InChIKey: CZEKWKZMAXXUNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.82, ALogP 2.86, HBA 7, HBD 3, PSA 87.89, QED 0.59
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc(OC)c1OC
InChIKey: OMQKKNSIRMMWBJ-CIAFOILYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.4, ALogP 2.64, HBA 7, HBD 1, PSA 87.61, QED 0.61
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2-c2ccccc2)cc1
InChIKey: VCRBEUNVVAEWLK-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 373.45, ALogP 5.59, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CCN(CC)c1nc(Nc2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: IYBYNKMFAKRALS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.33, ALogP 4.33, HBA 6, HBD 1, PSA 63.17, QED 0.69
Compound (SMILES): CC1(c2cccc(O)c2)CCN(C/C(=C\c2ccccc2)C(=O)O)CC1
InChIKey: CIDNFRPKYSJNEJ-NBVRZTHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 351.45, ALogP 3.91, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3oc(=O)ccc3c2)cc1
InChIKey: STRMNDIHFLXQEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 393.48, ALogP 4.29, HBA 4, HBD 1, PSA 68.54, QED 0.46
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: BGTSLFFCVKEYPT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 338.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIKey: UHUWNVPMWXPLFI-WSZRMNBISA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.92, ALogP 3.63, HBA 5, HBD 1, PSA 88.6, QED 0.73
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@]23CCCN2C[C@H](F)C3)cc1F
InChIKey: CYADIXZUNKDWSB-DIFFPNOSSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.95, ALogP 3.72, HBA 6, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N(C)CC1CCCO1
InChIKey: SBONVHODRGQAHV-FWTNCLOUSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.63, ALogP 4.22, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCc2ccccn2)cc1
InChIKey: CFBCSWPEJOEMIS-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: In Vitro Enzyme Inhibition Assay - LSD-1: The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties of compounds to LSD1 were determined in 384-well plate format under the following reaction conditions: 0.1 nM LSD1, 50 nM H3K4mel-biotin labeled peptide (Anaspec cat #64355), 2 μM FAD in assay buffer of 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-unmodified histone H3 lysine 4 (H3K4) antibody (PerkinElmer) in the presence of LSD1 inhibitor such as 1.8 mM of Tranylcypromine hydrochloride (2-PCPA) in LANCE detection buffer (PerkinElmer) to final concentration of 12.5 nM and 0.25 nM respectively.The assay reaction was performed according to the following procedure: 2 μL of the mixture of 150 nM H3K4mel-biotin labeled peptide with 2 μL of 11-point serial diluted test compound in 3% DMSO was added to each well of plate, followed by the addition of 2 μL of 0.3 nM LSD1 and 6 μM of FAD to initiate the reaction. The reaction mixture was then incubated at room temperature for one hour, and terminated by the addition of 6 μL of 1.8 mM 2-PCPA in LANCE detection buffer containing 25 nM Phycolink Streptavidin-allophycocyanin and 0.5 nM Europium-anti-unmodified H3K4 antibody. Plates were read by EnVision Multilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hr incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 402.46, ALogP 2.28, HBA 7, HBD 1, PSA 110.06, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WBNOICUDTXIEJB-WRIZEAHVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of full length human C-terminal His6-tagged CDK1/N-terminal GST-tagged CyclinB expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.48, ALogP 0.01, HBA 10, HBD 6, PSA 162.1, QED 0.19
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Nc1ccc(Oc3ccccc3)cc1)n2CCC(C)C
InChIKey: ILLUCZAFFISCTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 470.62, ALogP 7.1, HBA 5, HBD 1, PSA 59.39, QED 0.27
Compound (SMILES): CN(C)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: KPDHBNGBNTXLDE-IRLDBZIGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.48, ALogP 3.71, HBA 3, HBD 0, PSA 11.41, QED 0.72
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: UWYBJXWFWNTRLD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 286.68, ALogP 1.61, HBA 5, HBD 2, PSA 91.73, QED 0.56
Compound (SMILES): Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncc2)cc1=O
InChIKey: NHNZIHVYASXNTA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 416.31, ALogP 3.3, HBA 6, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc4ccccc4c3)c(C#N)c2)cc1
InChIKey: GGLKVPFQQXRTDO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.53, ALogP 5.21, HBA 5, HBD 3, PSA 111.09, QED 0.37
Compound (SMILES): CCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: REJKPVOMXBOXBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 473.68, ALogP 4.76, HBA 4, HBD 1, PSA 69.72, QED 0.37
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-c3nc(N)nc4[nH]cc(C#N)c34)cc2)cc1
InChIKey: GUBLWPFJYWDJRS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.46, ALogP 3.19, HBA 6, HBD 3, PSA 137.55, QED 0.48
Compound (SMILES): Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BYBYAQSZISPRRE-JEBHESKQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 516.65, ALogP 6.66, HBA 4, HBD 2, PSA 82.16, QED 0.24
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(Br)cc21
InChIKey: QGFJHTJOCAHXRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.05, ALogP 3.94, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): Cl.NCC1OB(O)c2cc(OCCO)cc(Br)c21
InChIKey: VMUWDJUZPWWQBM-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 301.93
Compound (SMILES): C[N+](C)(C)CCc1ccc2ccoc2c1.O=C[O-]
InChIKey: HDNVTBACNFAKKQ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 204.29, ALogP 2.68, HBA 1, HBD 0, PSA 13.14, QED 0.7
Compound (SMILES): CC(C)Nc1nc(Nc2ccc3c(c2)NC(=O)COC3(C)C)nc2ccoc12
InChIKey: LERWNVIGOIELLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.44, ALogP 3.99, HBA 7, HBD 3, PSA 101.31, QED 0.63
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1Cc1ccccc1)O2
InChIKey: SQPDBQGHMSONLQ-CZSFLALXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 442.6, ALogP 4.1, HBA 4, HBD 1, PSA 35.94, QED 0.77
Compound (SMILES): C=CC(=O)N1C[C@@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C
InChIKey: CBRJPFGIXUFMTM-QWRGUYRKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1-c1ccc(C(C)C)cc1
InChIKey: TXPYUZYXOTUIHL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 481, ALogP 5.49, HBA 6, HBD 3, PSA 108.72, QED 0.26
Compound (SMILES): CON1C[C@H](NC(=O)OCCCCC2CCCCC2)C1=O
InChIKey: JXTBLJSHLWWRLD-ZDUSSCGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 298.38, ALogP 2.24, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1
InChIKey: GDOGDBXKIOVXLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.03, ALogP 5.43, HBA 3, HBD 2, PSA 65.2, QED 0.35
Compound (SMILES): C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(Cl)cc4)CC3[C@](C)(OC(C)=O)CC[C@@H]12
InChIKey: IZZXTCCQWMFDNQ-PCNUEWBOSA-N
Target: Ubiquitin-conjugating enzyme E2 D3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61077
Assay: Binding affinity to human recombinant UbcH5c by SPR analysis
Measurement: Kd = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 444.91, ALogP 4.42, HBA 6, HBD 0, PSA 78.9, QED 0.3
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: PDJLHUHTIYCYTA-LBPRGKRZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 283.34, ALogP 1.97, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): Cc1ncsc1CNc1cnn(C)c(=O)c1Cl
InChIKey: NDOVIHKYUAOIFV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.75, ALogP 1.81, HBA 6, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCCNCC3)cc2)cc2sccc21
InChIKey: IYOQBCSTSLISOI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 475.61, ALogP 5.59, HBA 6, HBD 2, PSA 64.52, QED 0.37
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C#N)c2)CC1
InChIKey: JSYDXBRADWMZDW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 390.53, ALogP 4.86, HBA 3, HBD 1, PSA 59.37, QED 0.73
Compound (SMILES): CCOC(=O)CCNC(=O)Nc1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: ONJKUSUHYDZPDD-MDWZMJQESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 687.11, ALogP 3.87, HBA 10, HBD 4, PSA 197.74, QED 0.13
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: PZSBTAXVTQZJQR-ZMHPAJMFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 5 in presence of beta-cyclodextrin by luminescence spectrophotometry
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 665.47, ALogP 2.4, HBA 6, HBD 5, PSA 114.29, QED 0.12
Compound (SMILES): CC[C@]1(C(=O)NO)CCC[C@H]1N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: HSFNYQQMBCDKTR-RSXGOPAZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 497.62, ALogP 4.2, HBA 6, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): COc1ccc2nc(-c3ccc(O)cc3)c(=O)n(CC(=O)O)c2c1
InChIKey: SGWHYDQYGCNCJW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 2084 nM (pChEMBL 5.679999828338623)
Descriptors: MW 326.31, ALogP 1.86, HBA 6, HBD 2, PSA 101.65, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2cn(C)cn2)[C@@]12C(=O)Nc1ccc(F)cc12
InChIKey: UVNUOJAKELYVFL-KHJUTWJGSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.46, ALogP 2.46, HBA 6, HBD 1, PSA 93.53, QED 0.76
Compound (SMILES): O=C(C(O)c1ccccc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: RPAIJIZXSLTFHR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 424.18
Compound (SMILES): Cc1cc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)ccc1[N+](=O)[O-]
InChIKey: GTQUUKKQUUCHES-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 334.29, ALogP 2.17, HBA 8, HBD 0, PSA 130.4, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)cc3)c12
InChIKey: DEMGLABBZSLUOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 447.45, ALogP 4.45, HBA 4, HBD 4, PSA 112.9, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2)c(Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)c1[N+](=O)[O-]
InChIKey: UVJAHTQJJBTJDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 480.44, ALogP 4.99, HBA 8, HBD 2, PSA 159.96, QED 0.25
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCc2cc(C(F)(F)F)ccc2C1
InChIKey: INXLAFURNOCTSJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.49, ALogP 5.37, HBA 5, HBD 0, PSA 58.56, QED 0.44
Compound (SMILES): CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1CCC(C)C
InChIKey: ZNVXIPHBJDRQQD-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to human RAGE cytoplasmic domain by tryptophan fluorescence assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.36, ALogP 3.34, HBA 3, HBD 1, PSA 61.35, QED 0.94
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(C(=O)N[C@@H](C)c3ccccc3)c2CN2CCC(N3CCCCC3)CC2)cc1
InChIKey: FXMKMRMIBJSDFK-MHZLTWQESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 546.76, ALogP 7.15, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): Cc1cnc2c(S)cccc2c1
InChIKey: VALHNLZUZSNADP-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): CC[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: SHAOFUWVZYWFRX-HJIKLVIJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 278.74, ALogP 2.33, HBA 3, HBD 1, PSA 64.33, QED 0.9
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: IHIAVNZNBQIAMH-FVMQRRFMSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1042.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2csc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1
InChIKey: CRGHEBDZKKZJEA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.63, ALogP 5.09, HBA 8, HBD 1, PSA 101.49, QED 0.53
Compound (SMILES): CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIKey: NHDGOXPLUUEQQL-YBEGLDIGSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 530.72, ALogP 5.78, HBA 6, HBD 1, PSA 126.25, QED 0.25
Compound (SMILES): CN1CCC[C@H]1c1cc2ccccc2o1
InChIKey: UFURGWJSEGJTTD-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H](-)cytisine from rat whole brain alpha4beta2 nAChR
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 201.27, ALogP 3.2, HBA 2, HBD 0, PSA 16.38, QED 0.7
Compound (SMILES): CN1C=CC(C2OC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: UVTRMYKFOQILHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 50220 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.38, ALogP 2.49, HBA 5, HBD 1, PSA 75.87, QED 0.86
Compound (SMILES): O=C(c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CC1
InChIKey: UEWDSORTWUIOPN-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as decrease in AKT phosphorylation at Ser473 measured after 2 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.5, ALogP 3.71, HBA 6, HBD 0, PSA 66, QED 0.53
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)ccnc21
InChIKey: YKBDFPILEUOTGX-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.56, ALogP 2.96, HBA 9, HBD 1, PSA 116.07, QED 0.55
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4ncnc5ccccc45)C[C@@H]3C2)c1
InChIKey: YWGPKWQBLJWLLK-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.5, ALogP 2.73, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccccc1-n1nc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)c(C)cc1=O
InChIKey: LUCCIHRGBDBWOV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 19.14 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.49, ALogP 4.77, HBA 6, HBD 2, PSA 101.9, QED 0.4
Compound (SMILES): Cc1ccncc1Nc1cc(-c2ccccc2)nc2c1C(=O)NCC2
InChIKey: NHYTXQGSQSJKAN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.39, ALogP 3.48, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CN3CCC2CC3)c2ccc(C#N)cc2)cc1
InChIKey: NGEPOLPMLVNHHR-JOCHJYFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 438.55, ALogP 2.27, HBA 5, HBD 1, PSA 93.51, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2cc(C(=O)C(F)(F)F)n(-c3cnn(O)c3)c2)cc1
InChIKey: FJNCVMYVLPRKIR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric method
Measurement: IC50 = 72790 nM (pChEMBL 4.139999866485596)
Descriptors: MW 427.36, ALogP 2.29, HBA 8, HBD 1, PSA 111.26, QED 0.49
Compound (SMILES): CC1CCN(CCCc2ccc(C(C)(C)C)cc2)CC1
InChIKey: MCZPKBDABMWKID-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 273.46, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccccc2Br)noc1C
InChIKey: SAFUGOIRFHJACA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.37, ALogP 4.77, HBA 7, HBD 1, PSA 90.66, QED 0.58