lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: FDBGAJCOUCCGFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 268.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 528.63, ALogP 3.03, HBA 5, HBD 2, PSA 95.74, QED 0.45
Compound (SMILES): Oc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3n2)c1
InChIKey: KAVYPTMSZFZTIL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.41, ALogP 4.47, HBA 6, HBD 3, PSA 116.26, QED 0.39
Compound (SMILES): COc1cc(OCCN2CC(CF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)COC1
InChIKey: FGWMCTXWIRQTOT-CLYVBNDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 512.6, ALogP 3.93, HBA 6, HBD 1, PSA 62.85, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCNNC(=O)c1cccs1
InChIKey: HSHXDCVZWHOWCS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of FLAG tagged full length human HDAC4 expressed in HEK293T cells using acyl-H3K9 peptide as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 120 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.62, ALogP 6.46, HBA 3, HBD 2, PSA 41.13, QED 0.25
Compound (SMILES): Cn1ccc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)n1
InChIKey: KOOMDXSXMHFXMV-LDTOLXSISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: ISLPFBPCYWSSHO-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I-Tyr9]-U-II from human U-IIR expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1060.27
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: LMQKTYSXDACDBA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 654.74, ALogP 6.04, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@H](C(=O)O)CC4)CC3)cc12
InChIKey: RYPUWZOEFAAXRB-SAABIXHNSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using Ulight-labeled substrate by TR-FRET LANCE method
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 467.52, ALogP 5.25, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LJFRRMYKCDZQBE-GSOVCQGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1126.29
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(-c2ccccc2)c1
InChIKey: HMRWYWBGKLAOAI-YYSPBGNDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.07, ALogP 5.96, HBA 4, HBD 2, PSA 91.22, QED 0.24
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c2c1
InChIKey: WFSQFDUHZLJFOA-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.83, ALogP 3.31, HBA 5, HBD 3, PSA 89.42, QED 0.67
Compound (SMILES): C[C@](O)(Cn1ccc(-c2ccccc2)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UQOMKRKXSFTTPC-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 414.39, ALogP 3.83, HBA 5, HBD 2, PSA 90.94, QED 0.66
Compound (SMILES): COc1ccccc1CNC(=O)CCCCN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: DWDYUGFQDNTNLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 411.55, ALogP 3.31, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): COc1cc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: CEODGYUMMDOZBN-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 564.69, ALogP 5.15, HBA 9, HBD 1, PSA 116.34, QED 0.31
Compound (SMILES): Nc1ncc(-c2cc(N[C@@]3(CO)CCN(C(=O)OCC(F)F)C3)nc(N3CCOCC3)n2)cn1
InChIKey: XNUAXOLRMDFFMZ-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110beta expressed in rat Rat1 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.48, ALogP 0.6, HBA 11, HBD 3, PSA 151.85, QED 0.51
Compound (SMILES): CCNC(=O)N1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: XKNKSNCIEABVEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.53, ALogP 4.06, HBA 6, HBD 2, PSA 87.97, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc1OC
InChIKey: VTURXSGSWBEJIN-RUDMXATFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 3.46, HBA 5, HBD 1, PSA 77.77, QED 0.56
Compound (SMILES): C[C@H](C(=O)N[C@@H](C(=O)NCc1nnc[nH]1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: APQDFHTZGPEMKJ-GAJHUEQPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 5129 nM (pChEMBL 5.289999961853027)
Descriptors: MW 447.54, ALogP 3.26, HBA 5, HBD 3, PSA 109, QED 0.44
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cc2ccccc2s1
InChIKey: DMMBBGNLPMCJLO-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 548.69, ALogP 7.88, HBA 5, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): CCCOc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: YRJOMPPLYXPYRB-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 445.52, ALogP 3.02, HBA 8, HBD 2, PSA 114.24, QED 0.57
Compound (SMILES): FC(F)(F)c1cnc(N[C@@H]2CNCc3ccccc32)nc1-c1c[nH]c2ccccc12
InChIKey: GDSOTOQYORDGEU-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.42, ALogP 4.9, HBA 4, HBD 3, PSA 65.63, QED 0.45
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccncc2F)CC1
InChIKey: USFIRLUHZJDBHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.52, ALogP 2.34, HBA 7, HBD 0, PSA 83.47, QED 0.61
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1)c1cc(F)ccc1F
InChIKey: YWAOBYAAHVVPGD-CYBMUJFWSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.46, ALogP 3.21, HBA 6, HBD 2, PSA 77.8, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2cc3ccccc3oc2=O)cc1
InChIKey: PJTXYYAQKVCGOB-YYADALCUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 442.4 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.55, ALogP 2.73, HBA 8, HBD 2, PSA 148.9, QED 0.23
Compound (SMILES): CN1CCN(c2nc3ncc(Br)cc3n3cnnc23)CC1
InChIKey: AAGGRTPMBWISNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 348.21, ALogP 1.19, HBA 7, HBD 0, PSA 62.45, QED 0.66
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2C1=O
InChIKey: YVHWYCKBKQBQLH-PWDPXLITSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1110.33
Compound (SMILES): O=C1c2ccccc2/C=C\c2ccccc2N1CCCN1CCOCC1
InChIKey: FWCSMQRGFXNYQC-KHPPLWFESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 75300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 348.45, ALogP 3.54, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC1CCC1
InChIKey: BGFWJHJXRNZTFT-NSHDSACASA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 450.96, ALogP 4.07, HBA 6, HBD 3, PSA 83.12, QED 0.54
Compound (SMILES): Cn1cc(Nc2nn3c(C(F)(F)c4ccc5ncccc5c4)nnc3s2)cn1
InChIKey: CGHUVPKHBMTXHY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.4, ALogP 3.35, HBA 9, HBD 1, PSA 85.82, QED 0.5
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: LYMTVASYYCLIRY-SLEUVZQESA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant arginase 2 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.23
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2C[C@@H](C(=O)N3CCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: WHFQNYFSMHRFHY-NRFANRHFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 467.01, ALogP 4.19, HBA 3, HBD 0, PSA 47.1, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIKey: HCNVNKQSYOYDSV-ZCIWVVNKSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 641.15, ALogP 2.65, HBA 13, HBD 4, PSA 201.01, QED 0.16
Compound (SMILES): c1cc(C2CC2)c2c(n1)N1CCNC[C@H]1CC2
InChIKey: ZZQRPGVACSLLRW-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 229.33, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F
InChIKey: DSLOUTYTZBNWCX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 361.3, ALogP 3, HBA 5, HBD 2, PSA 115.33, QED 0.49
Compound (SMILES): COc1ccccc1-c1noc2nc(C)[nH]c(=O)c12
InChIKey: XCLPDGVIHJQQOR-UHFFFAOYSA-N
Target: Endochitinase A1 (SINGLE PROTEIN), Aspergillus fumigatus
UniProt: Q873Y0
Assay: Inhibition of Aspergillus fumigatus chiA1 (Arg28 to His337) expressed in Pichia pastoris incubated for 70 mins using 4MU-NAc3 as substrate by fluorescence method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 257.25, ALogP 1.9, HBA 5, HBD 1, PSA 81.01, QED 0.76
Compound (SMILES): O=C(c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1)N1CCOCC1
InChIKey: MGKJPGDRCDUPMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by LANCE Ultra assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 571.64, ALogP 2.3, HBA 11, HBD 2, PSA 133.86, QED 0.35
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)S(C)(=O)=O)[C@H](C)O
InChIKey: DJMAQVUMWHFOFD-ZBGXCWRMSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using FITC-labeled compound by fluorescence polarization assay
Measurement: Kd = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1913.34
Compound (SMILES): COc1cc(-n2cccc2C(=O)NCCO)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: KVXZCOTWEIUPKV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M (unknown origin) incubated for 1 hr
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 572.05, ALogP 3.51, HBA 10, HBD 5, PSA 159.5, QED 0.18
Compound (SMILES): CCn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIKey: IQYBZRYPSDMVKJ-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.42, ALogP 2.79, HBA 7, HBD 2, PSA 107.41, QED 0.48
Compound (SMILES): Cl.Cl.NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: UCINOBZMLCREGM-RNNUGBGQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCNC)cc1
InChIKey: WYKWVXNIMJKSFS-YGJWIAMLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 5495 nM (pChEMBL 5.260000228881836)
Descriptors: MW 439.6, ALogP 3.8, HBA 4, HBD 3, PSA 79.46, QED 0.41
Compound (SMILES): Nc1nc(N2CCC3(CCC[C@@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F
InChIKey: ILINPAZQNCUDMW-ZDUSSCGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.5, ALogP 3.72, HBA 7, HBD 2, PSA 93.95, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cn[nH]n4)nc23)cc1
InChIKey: KTGZHJWTKLQHBK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 318.38, ALogP 4.58, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: AQYQGZWCMFDYDI-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 566.58, ALogP 5.64, HBA 5, HBD 1, PSA 51.71, QED 0.32
Compound (SMILES): CCN(c1ccc(C(=O)O)cn1)c1cc(OCC(C)C)c(C(C)C)cc1NC(=O)c1ccccc1
InChIKey: VPBLZWMUUPXUPP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in COS-7 cells assessed as suppression of NEt-TMN-induced receptor transactivation by luciferase reporter gene assay
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.59, ALogP 6.35, HBA 5, HBD 2, PSA 91.76, QED 0.36
Compound (SMILES): CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3csc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: PRSNGWLHNWGOKD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant N-terminal GST-tagged full length human PDE4B1 expressed in baculovirus infected Sf9 cells using AMP as substrate by HPLC-MS method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.54, ALogP 2.5, HBA 8, HBD 1, PSA 119.08, QED 0.59
Compound (SMILES): N#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1
InChIKey: FKLAEEXSKVRKRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 304.31, ALogP 3.02, HBA 6, HBD 1, PSA 80.06, QED 0.78
Compound (SMILES): CC1(C(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]2C(F)F)COC1
InChIKey: LPKAQTRYJFAIKE-UYAOXDASSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 629.59, ALogP 5.02, HBA 8, HBD 2, PSA 127.74, QED 0.29
Compound (SMILES): CCN(CC)c1cc(/C=C2/OC(=O)c3cc(OC)c(OC)cc32)ccc1O
InChIKey: NGKSBGUEGQBVKO-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 369.42, ALogP 3.92, HBA 6, HBD 1, PSA 68.23, QED 0.78
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SUQUHXVJQOLBEL-PAPOMEPOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1296.5
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(NCCCOC)nccc21
InChIKey: IBWROMQYRCOQPY-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 342.44, ALogP 4.33, HBA 6, HBD 1, PSA 65.11, QED 0.56
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccc(F)cc1)c1sccc1C
InChIKey: LJMHAKIVRBTXAJ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 500.71, ALogP 5.78, HBA 5, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NCc1ccco1
InChIKey: MKKFLWKXSDDIKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.36, ALogP 2.74, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): CP(C)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: ZYKQSVFRGAYPFG-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.41, ALogP 4.06, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccs1
InChIKey: XKLDZRHFLSCFBG-QAPCUYQASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.54, ALogP 3.54, HBA 5, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(CCc3nn(CC4CCCC4)c(=O)o3)c2c1
InChIKey: WYHAXZNIVSDTLE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.41, ALogP 3.3, HBA 5, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): Oc1ncccc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: RYCWVDJHDBTEEA-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.46, ALogP 4.58, HBA 6, HBD 4, PSA 98.75, QED 0.36
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2cccc3ccccc23)c(Cl)c1
InChIKey: VZIRLMHQFQNKNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 397.31, ALogP 6.3, HBA 3, HBD 0, PSA 27.05, QED 0.38
Compound (SMILES): CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1
InChIKey: UKXFMMMDLFPBJW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.61, ALogP 4.03, HBA 5, HBD 1, PSA 84.3, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C\C(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: BVIRNVFYWMGLNY-WGIPAOIWSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 369.29, ALogP 1.87, HBA 3, HBD 5, PSA 144.16, QED 0.24
Compound (SMILES): CN(C)C1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)c2)CC1
InChIKey: DOSFSEODSLVZNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by LANCE Ultra assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CNCc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1
InChIKey: QKOIUSOQBDODLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 1118.31 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.78, ALogP 2.47, HBA 4, HBD 2, PSA 72.42, QED 0.78
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccc(F)cc4)CC3)cc2C1=O
InChIKey: RMXGCHHYNPXIEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 158.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.49, ALogP 3.04, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccccc1Cl)c1sccc1C
InChIKey: ZSXIADRXIILVAE-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 517.16, ALogP 6.29, HBA 5, HBD 2, PSA 52.57, QED 0.31
Compound (SMILES): COc1ccc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1
InChIKey: MEICXGLBKRSELJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90-beta (unknown origin) expressed in Escherichia coli BL21 by SPR assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 401.31, ALogP 5.04, HBA 4, HBD 0, PSA 39.94, QED 0.58
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: KSUPSBDNUMSNQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 390.49, ALogP 3.83, HBA 3, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIKey: HQFIWJKVWLGQPU-OAQYLSRUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.17, HBA 6, HBD 2, PSA 107.53, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C(F)(F)F)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: VHHHALBEJUXAAW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 686.73, ALogP 6.5, HBA 8, HBD 2, PSA 128.17, QED 0.14
Compound (SMILES): Fc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)nc23)s1
InChIKey: NHZWMAATXAEAIE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.58, ALogP 5.42, HBA 7, HBD 2, PSA 99.27, QED 0.33
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: PTCMVGOQRMWOTP-MVBWARRXSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta1 integrin (unknown origin) expressed in CHO cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 821.96, ALogP 1.31, HBA 9, HBD 9, PSA 282.08, QED 0.06
Compound (SMILES): c1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1
InChIKey: ZFVADCRXDVRGHS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of probe-5 binding to human TNFalpha (77 to 233 residues) at 1 nM by fluorescence polarization assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 452.56, ALogP 7.74, HBA 3, HBD 0, PSA 35.01, QED 0.26
Compound (SMILES): Fc1ccc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)cc1
InChIKey: UWWDGFCKMLJGIQ-CSKARUKUSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.39, ALogP 4.88, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc2[nH]ncc2c1
InChIKey: LKZQWKFZALMAFI-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in rat isolated mesenteric arteries assessed as vasorelaxation of phenylephrine-induced contraction in presence of TRPV1 antagonist capsazepine
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.64, ALogP 7.32, HBA 2, HBD 2, PSA 57.78, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](c1ccc(OCc2ccc3nc(-c4ccccc4)nn3c2)cc1)c1ccon1
InChIKey: KIZDOKWMTBVGAP-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.46, ALogP 4.57, HBA 7, HBD 1, PSA 102.75, QED 0.38
Compound (SMILES): Cc1cccnc1CNC(=O)c1c(N)nc(-c2ccco2)nc1OC[C@H](C)O
InChIKey: CZOGJFVDQVTTBG-LBPRGKRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of FRET-labelled CA200645 binding to human adenosine A1 receptor expressed in CHO cells incubated for 2 hr by TR-FRET assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 383.41, ALogP 1.71, HBA 8, HBD 3, PSA 136.39, QED 0.56
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: AJAGUIOCVBDKSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5c(F)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: NXZFXWMSOYQGPE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.01, ALogP 6.98, HBA 7, HBD 1, PSA 88.69, QED 0.24
Compound (SMILES): O=C1CCCCCNCc2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1
InChIKey: FWHGXAVKRXWJSP-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 652.97, ALogP 8.4, HBA 4, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccc(C(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: AJBMWVZIHNZMJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.53, ALogP 5.17, HBA 3, HBD 3, PSA 95.66, QED 0.23
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1SC(F)F)c1cnn2cccnc12
InChIKey: RWKWIECPQOPKSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 420.83, ALogP 4.34, HBA 6, HBD 2, PSA 87.97, QED 0.47
Compound (SMILES): c1ccc(CCCCN2CCCc3ccccc3CC2)cc1
InChIKey: LAWIQXZTFKJSQG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1c(/N=C/c2cn(C(=O)c3ccc(Cl)cc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: VMNXVJFACODTCJ-MUFRIFMGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 468.94, ALogP 5.53, HBA 6, HBD 0, PSA 61.29, QED 0.33
Compound (SMILES): Oc1ccccc1CNC1CCN(Cc2ccccc2)C1
InChIKey: GMSWYGVWFRVORO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 2727 nM (pChEMBL 5.559999942779541)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): O=C(Nc1ccc(F)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: TXHQTGQOMAPCND-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 359.3, ALogP 4.39, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): COc1ccc([C@@H]2NC(=O)[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SJZWCXMFFFEJAL-LSDHHAIUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 2.71, HBA 3, HBD 3, PSA 79.46, QED 0.75
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1cccc(C(C)(C)C)c1
InChIKey: FSJMSQOSUBAJKA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 298.43, ALogP 3.38, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): CC(C)NC(c1ccccc1)c1oc(CO)cc(=O)c1O
InChIKey: MTXOGGANHBBAOQ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 289.33, ALogP 1.93, HBA 5, HBD 3, PSA 82.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC12CC3CC(CC(C3)O1)C2
InChIKey: VFEPKZGVXGFFMY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.79, ALogP 4.79, HBA 2, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCCc1ccc(F)cc1)c1sccc1C
InChIKey: ODNGOMOWBFZWCG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 500.71, ALogP 5.43, HBA 5, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(C)ccnn3c2=O)cc1F
InChIKey: XKEBPUFGEPZSSO-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 343.36, ALogP 1.52, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1C(O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: SVMKVGLWWWVHNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 417.47, ALogP 5.02, HBA 6, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): CC(C)(C)n1nc(-c2c[nH]c3cccnc23)c2c(N)ncnc21
InChIKey: HZCVZGCAUBUBST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of recombinant FLAG-tagged PKD2 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 307.36, ALogP 2.71, HBA 6, HBD 2, PSA 98.3, QED 0.56
Compound (SMILES): Cc1cc(Cl)cc(-c2cnc3ncn(-c4cc(O)cc(F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: YBLBKTUFAZAQNI-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 4.44, HBA 7, HBD 2, PSA 83.28, QED 0.4
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@@H]1CSc1ccccc1
InChIKey: LNXVTBIUHMGHCE-QLJXJXQJSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 323.37, ALogP 0.5, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cnc3ccccc3n2)n1
InChIKey: WBKLCTLVYVZCNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 4856 nM (pChEMBL 5.309999942779541)
Descriptors: MW 374.41, ALogP 3.51, HBA 7, HBD 2, PSA 110.51, QED 0.57
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: AYGSWHUBBRQXAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.48, ALogP 3.23, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CC(O)(c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CC(F)(F)C3)ccn2)ccn1)C(F)(F)F
InChIKey: FSCOHTFMAHASOB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 495.45, ALogP 5.83, HBA 7, HBD 2, PSA 85.09, QED 0.4
Compound (SMILES): NC(=O)c1cnc2[nH]cc(-c3cc(F)c4ncccc4c3)c2c1
InChIKey: LVZGZIQMEWQNDY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 306.3, ALogP 3.02, HBA 3, HBD 2, PSA 84.66, QED 0.6
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)C)nc12
InChIKey: DEVYXOKAXWLJRC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 443.56, ALogP 4.07, HBA 8, HBD 2, PSA 87.45, QED 0.45
Compound (SMILES): c1ccc(-c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)cc1
InChIKey: LDNVJIDFNXGSGT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.38, ALogP 5.55, HBA 3, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: ORZWXCBRFNEYDM-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 2.87, HBA 6, HBD 1, PSA 87.66, QED 0.64