lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: CNCRCDLWUGCPSJ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 369.49, ALogP 4.14, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)CCSc2nnc(Cc3csc(NC(=O)c4ccccc4)n3)o2)c1
InChIKey: DNILGHNBLUMIFF-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Campylobacter pylori urease preincubated for 5 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 479.59, ALogP 4.8, HBA 8, HBD 2, PSA 110.01, QED 0.33
Compound (SMILES): O=S1(=O)NC(Nc2cccc(O)c2)=Nc2c(O)cc(F)cc21
InChIKey: NMDDAWZYYMLFSV-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human flag-tagged CD73 Thr376Ala mutant (1 to 552 residues) assessed as reduction in conversion of AMP to adenosine incubated for 10 mins followed by AMP addition measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.31, ALogP 1.63, HBA 6, HBD 4, PSA 111.02, QED 0.64
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(-c3nn[nH]n3)cc2)C1)c1cccc2ccccc12.Cl
InChIKey: UBCPBBUPLJDRGM-VWJDFLIZSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 384.49, ALogP 3.95, HBA 5, HBD 2, PSA 69.73, QED 0.55
Compound (SMILES): Cc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)c(C)c1
InChIKey: BPWNIPZCXDIMFG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 39030 nM (pChEMBL 4.409999847412109)
Descriptors: MW 360.46, ALogP 4.48, HBA 4, HBD 2, PSA 76.82, QED 0.52
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnc1-c1ccccc1
InChIKey: GFOMGTCEPRKYKB-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 526.68, ALogP 2.31, HBA 8, HBD 1, PSA 101.82, QED 0.45
Compound (SMILES): CC(C)(C)c1cccc(C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)NCC#N)c1
InChIKey: LGONMMAJGRFDCA-IBGZPJMESA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.46, ALogP 2.67, HBA 4, HBD 3, PSA 102.22, QED 0.67
Compound (SMILES): COc1ccc(C2CC(c3cc4ccccc4o3)=Nc3ccccc3S2)cc1
InChIKey: PKBJJBSAFTVIEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.49, ALogP 6.8, HBA 4, HBD 0, PSA 34.73, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc(C#N)c2)nn1)C(=O)NO
InChIKey: SUAPQPYNNZDLPP-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.43, ALogP 0.92, HBA 7, HBD 4, PSA 144.96, QED 0.39
Compound (SMILES): O=C(O)/C(S)=C/c1c(F)ccc(F)c1F
InChIKey: AFXJYTIRLSCBCG-CLTKARDFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 234.2, ALogP 2.46, HBA 2, HBD 2, PSA 37.3, QED 0.47
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3F)O2)cc1
InChIKey: CQPMXEXMKCUCPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 8926 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.4, ALogP 2.03, HBA 6, HBD 1, PSA 105.14, QED 0.81
Compound (SMILES): COc1cccc(F)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: IDYACXQQHHNXTJ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 521.6, ALogP 2.34, HBA 7, HBD 2, PSA 104.09, QED 0.44
Compound (SMILES): CNCCCOc1cc(NC(=S)NCCCn2cncc2C)ccc1OC
InChIKey: HTSCLHLPWPWFLE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 391.54, ALogP 2.57, HBA 6, HBD 3, PSA 72.37, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)NCC(N)=O
InChIKey: QFBGVCWOFLNHNT-PHXCCWLDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 559.67, ALogP 1.38, HBA 6, HBD 6, PSA 176.64, QED 0.2
Compound (SMILES): CC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1NCCO
InChIKey: NHJJZANRRKKOHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 99.86 nM (pChEMBL 7)
Descriptors: MW 358.49, ALogP 2.56, HBA 5, HBD 3, PSA 87.14, QED 0.73
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(F)c([C@]34CCC[C@H]3S(=O)(=O)N(C)C(=N)N4)c2)cn1
InChIKey: TZNJQQFHTFHSBF-VQIMIIECSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human BACE1 catalytic domain using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by HTRF assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.48, ALogP 1.72, HBA 6, HBD 3, PSA 128.14, QED 0.68
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12.Cl
InChIKey: LREVGJSEOXTERE-VWJDFLIZSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.46, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: YYUYPNGMKLCURX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 542.62, ALogP 6.94, HBA 6, HBD 0, PSA 45.51, QED 0.15
Compound (SMILES): N#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(c4cccc5c(N)c6c(nc45)CCCC6)CC3)c2c1
InChIKey: FJIUWEQDXUFHQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 34.98 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492.63, ALogP 4.83, HBA 6, HBD 2, PSA 102.04, QED 0.37
Compound (SMILES): Fc1ccc(SSc2nccs2)cc1
InChIKey: FUPPAQPKOVVHEO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 243.35, ALogP 4.08, HBA 4, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(C/C=C/c2ccccc2)nn1)C(=O)NO
InChIKey: YGAXIDADLVYOEN-NADMHLTPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.46, ALogP 1.71, HBA 6, HBD 4, PSA 121.17, QED 0.39
Compound (SMILES): Cc1ccc2nnn(-c3ccc(C(=O)N(c4ncccc4Cl)[C@@H]4CCCNC4)cc3)c2n1
InChIKey: ZCBJOOXWTIJJTO-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by fluorescence polarization assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 447.93, ALogP 3.57, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): OCCc1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: JNCINJWNXPLKKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.37, ALogP 3.97, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): CCCCNCn1nc(-c2cc3ccccc3oc2=O)oc1=S
InChIKey: BZJMDPNCAIEPIJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine kidney ALR1 using D-glucoronic acid as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV spectrophotometric method
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 331.4, ALogP 3.33, HBA 7, HBD 1, PSA 73.2, QED 0.42
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)nc1
InChIKey: BLGQODYNJIGQCE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2cccc(Cl)c2)CC1(O)C(F)(F)F
InChIKey: SFDXZMFPSQQEHV-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 382.77, ALogP 3.77, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C(N)=O)c(C(C)C)c3)ccnc2[nH]1
InChIKey: YJRZCHGBUZZOPZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.63, ALogP 5.14, HBA 5, HBD 2, PSA 93.47, QED 0.35
Compound (SMILES): CN(C)C(=O)CCc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: SIKVRINKEGSNNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 405.5, ALogP 4.7, HBA 5, HBD 1, PSA 79.95, QED 0.52
Compound (SMILES): Cc1ccc(Cl)c(Oc2ncc(-c3cc(F)c(-c4nnc(S(=O)(=O)CC5CC5)[nH]4)cc3F)cc2Cl)c1
InChIKey: ABVIXXJLCFJLHB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 551.4, ALogP 6.4, HBA 6, HBD 1, PSA 97.83, QED 0.29
Compound (SMILES): CCCc1cc2c(=O)n(C(C)C3(O)CCN(C(=O)CC(C)c4ccccc4)CC3)cnc2s1
InChIKey: POSYRKYRMDJSPV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rh110 as substrate by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.64, ALogP 4.52, HBA 6, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): C[C@@]12CCC(=O)C[C@@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: ZHIVJKLMVJUNNQ-YHXSNJQLSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.49, ALogP 2.88, HBA 5, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: LKWKVUPLOGYRSJ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-14C]choline into phosphocholine preincubated for 5 mins followed by substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 708.91, ALogP 9.66, HBA 4, HBD 0, PSA 32.7, QED 0.09
Compound (SMILES): Cn1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UYFJRVKHJDYYFQ-ATCWAGBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.39, ALogP 2.13, HBA 6, HBD 1, PSA 69.2, QED 0.88
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(/C=C/C(=O)NC2CCN(CCN)CC2)cc1
InChIKey: MDRJFUKNXXQCIN-VMPITWQZSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 469.66, ALogP 2.12, HBA 6, HBD 4, PSA 100.24, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1
InChIKey: VTRHQLPYGVWKKI-AFARHQOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 551.75, ALogP 6.11, HBA 5, HBD 3, PSA 108.39, QED 0.37
Compound (SMILES): CC(C)N1CCC2(CC1)N=C(c1ccc(-c3ccc4c(cnn4C)c3)cc1)N(C[C@@H]1CCN(C(=O)C3CC3)C1)C2=O
InChIKey: BVVUYJBNHOWQSP-HSZRJFAPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 552.72, ALogP 4.33, HBA 6, HBD 0, PSA 74.04, QED 0.46
Compound (SMILES): CC1=C(CSC(=S)NCC2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: UPOZZOYDYIDAPV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 373.54, ALogP 4.57, HBA 4, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=S)Nc1ccc(Cl)cc1)(C3)C2
InChIKey: ODUIESNNBYYGMU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 348.94, ALogP 5.38, HBA 1, HBD 2, PSA 24.06, QED 0.7
Compound (SMILES): O=S(=O)(NCC(O)/C=C/c1ccccc1)c1ccccc1
InChIKey: XNYJPEHDAMFNSO-VAWYXSNFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 303.38, ALogP 2.04, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3
InChIKey: HGOIXTXRMQILTD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.59, ALogP 3.76, HBA 6, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)C2CC2)c1
InChIKey: USPBPHTUVMOACY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 259.3, ALogP 3.11, HBA 4, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VURVFQCQBXKLJQ-KBPBESRZSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.34, ALogP 3.07, HBA 3, HBD 2, PSA 64.92, QED 0.59
Compound (SMILES): CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2F)on1
InChIKey: FQXMELDQECUWJO-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.41, ALogP 2.68, HBA 7, HBD 1, PSA 99.25, QED 0.58
Compound (SMILES): S=C(NCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: RFGHXGNTVQNAHE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 987.4 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.73, ALogP 3.85, HBA 2, HBD 4, PSA 48.12, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)OCc1cccc2ccccc12)B(O)O
InChIKey: VLEABJVXFYBMDC-ZEQRLZLVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.33
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnc1C(C)(C)C
InChIKey: SQDRJHLIBZDEQX-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 505.7, ALogP 2.54, HBA 7, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: FARWZDJHCREHGU-KGXGESDWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 327.34, ALogP 1.92, HBA 4, HBD 4, PSA 106.86, QED 0.48
Compound (SMILES): CCN1C(C)=CC/C1=N/N=C(\C)c1cc2ccccc2oc1=O
InChIKey: JJXVHAQVSGDBJB-CENPHJODSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 309.37, ALogP 3.54, HBA 4, HBD 0, PSA 58.17, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(c2ncccc2Cl)CC1
InChIKey: HPZNRTCSLXBKLX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.85, ALogP 3.4, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1
InChIKey: SEYKIIXYLAWBHP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.42, ALogP 4.65, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1c[se]c(-c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: MUDMXLUAEIJELI-SNZVYYTPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 3B protease infected in human MT4 cells assessed as protection from virus induced cytopathogenicity measured after 5 days post infection by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 801.87
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4C)cccn3n1)C2
InChIKey: AULOAVZJTAZLNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3cnc4ccccc4c3)cc2)C1
InChIKey: UGLQRESHLPBGMP-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.57, ALogP 4.28, HBA 4, HBD 0, PSA 65.87, QED 0.57
Compound (SMILES): O=C(Nc1cccc(CN2CCCC2)c1)c1ccc2nc3c(c(Cl)c2c1)CCCC3
InChIKey: LHUXAGFDFYSTGI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 419.96, ALogP 5.62, HBA 3, HBD 1, PSA 45.23, QED 0.6
Compound (SMILES): N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C2CCCCC2)cc1
InChIKey: JQXWHSPGFYOVPN-LJQANCHMSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.98, ALogP 3.49, HBA 4, HBD 4, PSA 125.14, QED 0.38
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=S)NC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIKey: TZSAIRQMISNYOW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 372.62, ALogP 5.17, HBA 1, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): Cl.O=c1c2ccccc2oc2c(OCC(O)CN3CCN(c4ccccn4)CC3)cccc12
InChIKey: ROJORJNQEWJGRC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.49, ALogP 2.9, HBA 7, HBD 1, PSA 79.04, QED 0.47
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3c(F)ccc(F)c3F)SC2=S)CC1
InChIKey: SZXRVRZGKYSWIP-JYRVWZFOSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.48, ALogP 1.58, HBA 6, HBD 1, PSA 55.89, QED 0.44
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(OCCN2CCNCC2)cc1
InChIKey: YYTZEVNFLCBAPD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 402.57, ALogP 1.85, HBA 6, HBD 3, PSA 66.38, QED 0.44
Compound (SMILES): CC(C)c1cc(N2CCOCC2)nnc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WCLRQWSGMRZTJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.14, HBA 5, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc(Br)c2)nn1)C(=O)NO
InChIKey: IWFPPVHZOCUWFB-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 439.31, ALogP 1.81, HBA 6, HBD 4, PSA 121.17, QED 0.37
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4cccc(Br)c4)cs3)[nH]c(=O)c2C#N)c1
InChIKey: MLLMZZCJKVTZGE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by SPR method
Measurement: Kd = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 554.45, ALogP 4.93, HBA 8, HBD 2, PSA 120.76, QED 0.25
Compound (SMILES): CC(C)c1cc(NCCO)nnc1C(=O)NC1CCCCC1
InChIKey: BMKZBSODBRLHJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 2.07, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: SDQPODDUDFEPDG-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 389.91, ALogP 4.48, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)CC1
InChIKey: BLYQAYFJDHPBNX-UVTDQMKNSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.4, ALogP 1.93, HBA 6, HBD 1, PSA 55.89, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncccc23)cc1
InChIKey: QXRUJHSIUOMXKV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): O=S1(=O)NC(Nc2cccc3[nH]ccc23)=Nc2c(O)cc(Cl)cc21
InChIKey: ZMLYGLZYQMFPFN-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human flag-tagged CD73 Thr376Ala mutant (1 to 552 residues) assessed as reduction in conversion of AMP to adenosine incubated for 10 mins followed by AMP addition measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 <= 316.23 nM (pChEMBL 6.5)
Descriptors: MW 362.8, ALogP 2.92, HBA 5, HBD 4, PSA 106.58, QED 0.53
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOCc3ccc(-c4nnn[nH]4)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: MZNVBILGXVMJOQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 574.68, ALogP 5.84, HBA 9, HBD 1, PSA 99.97, QED 0.15
Compound (SMILES): CSc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: OQQWRJDNABQZIU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 > 66050 nM (pChEMBL 4.179999828338623)
Descriptors: MW 378.5, ALogP 4.58, HBA 5, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2n1CCCC2
InChIKey: HUXKULGVQNSQNT-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 503.69, ALogP 2.12, HBA 7, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIKey: DECUYALVQMJPQR-GOSISDBHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Fatty Acid Synthase (FASN) Inhibition Scintillation Proximity Assay: In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate through a series of reactions by the FASN protein, which contains 7 functional domains and carries out 7 enzymatic reactions to ultimately produce 3H-palmitate. The assay principle is based upon the fact that 3H-acetyl-CoA is hydrophilic and the end product, 3H-palmitate is hydrophobic. The hydrophobic 3H-palmitate binds to scintillation proximity assay (SPA) imaging beads (resulting in light emission from the imaging beads) whereas the hydrophilic 3H-acetyl-CoA does not bind to the imaging beads (and therefore does not result in light emission from the imaging beads).10 μL assay buffer (100 mM KH2PO4 pH 7.5, 1 mM DTT) (20 μL in blanks) was added to a 384-well white Opti Plate plate (Perkin Elmer). 0.9 μL test compound (at concentrations of 30 μM, 10 μM, 3 μM, 1 μM, 0.30 μM, 0.10 μM, 0.03 μM and 0.01 μM)/DMSO and 10 μL hFASN enzyme (full length, 300 ng, purified in house) or 10 μL assay buffer was added to the wells. Then 10 μL 450 μM NADPH (Sigma N7505), 18.75 μM [3H]-acetyl-CoA (Perkin Elmer NET-290L), 150 μM malonyl-CoA (Sigma M4263) were added, mixed and incubated at room temperature for 60 minutes. The reaction was stopped by adding 20 μL Streptavidin coupled imaging beads (25 mg/ml). After incubation for 30 minutes at room temperature in the dark, the 384 well plate was centrifuged at 1500 rpm for 3 minutes and was measured after at least 24 hrs by the LEADseeker, measuring emission using a 610±20 nm pass filter. (Bays, N. W., et al., A simplified scintillation proximity assay for fatty acid synthase activity: development and comparison with other FAS activity assays, J. Biomol. Screen., 2009, pp 636-642, Vol. 14(6).)Raw data generated by the instrument were normalized to % Controlmin values, which were calculated as: % Controlmin=100*(x−mLC)/(mHC−mLC)where mLC and mHC were the means of the low control wells and high control wells on the plate, after manual exclusion of outliers. A plot of Controlmin versus test compound concentration was fitted to a 4-parameter logistic curve using a non-linear least squares regression method. From the plot, an IC50 (concentration at which 50% inhibition is achieved) was calculated. pIC50 values were calculated as −log(IC50), when IC50 is expressed in molar units.
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.59, ALogP 3.87, HBA 5, HBD 0, PSA 70.8, QED 0.57
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: CIPOOLZFAFCOLW-INIZCTEOSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.35, ALogP 2.39, HBA 4, HBD 3, PSA 102.22, QED 0.66
Compound (SMILES): CCOC1Cc2c(cnn2CC)CC1Nc1nc2c(-c3cc(F)c(F)c(F)c3C)cccn2n1
InChIKey: AYNXXZFORSDCMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 470.5, ALogP 4.32, HBA 7, HBD 1, PSA 69.27, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: KHOKDGAYAONVDY-NELKFLMZSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 636.84, ALogP 2.44, HBA 6, HBD 6, PSA 185.51, QED 0.13
Compound (SMILES): COc1cc(-c2ccc3c(n2)CN(c2cnn(C(C)(C)C#N)c2)C3=O)cnc1OC
InChIKey: YIBINECYRPENGG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 404.43, ALogP 2.78, HBA 8, HBD 0, PSA 106.16, QED 0.64
Compound (SMILES): Cl.O=C(Nc1cccc(O)c1)c1ccc(-c2ccccc2)c(CN2CCCCC2)c1
InChIKey: YSFVQLATCHJDFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.5, ALogP 5.3, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccccc4C)n3)CC2)cc1
InChIKey: LVALAOOXMCHUHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 285.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.51, ALogP 3.94, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): COc1ccc(-c2cn3cc(CCc4ccccc4)cc(N)c3n2)cc1OC
InChIKey: IYNCZUSDECXULG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.39, HBA 5, HBD 1, PSA 61.78, QED 0.54
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3cccc([N+](=O)[O-])c3)O2)cc1
InChIKey: BZLAZYNBSCZGPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.41, ALogP 1.66, HBA 8, HBD 1, PSA 148.28, QED 0.56
Compound (SMILES): CC1=C(CSC(=S)N2CCCC2)C(=O)c2ccccc2C1=O
InChIKey: GSTCHXNHYZGZJZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 19730 nM (pChEMBL 4.710000038146973)
Descriptors: MW 331.46, ALogP 3.5, HBA 4, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2ccccc2Cl)CN1
InChIKey: KVTQCHZUXQFQGP-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.03, ALogP 2.84, HBA 6, HBD 2, PSA 94.86, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1
InChIKey: HPMZWNAUYGUQTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 554.66, ALogP 3.45, HBA 10, HBD 2, PSA 117.39, QED 0.33
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H](C)C2)c1
InChIKey: OLXIOSRXCGIVKZ-INIZCTEOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.52, ALogP 4.62, HBA 3, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(C2=CCNCC2)c2ccc3cccnc3c21
InChIKey: PCVKOMJMBVHGIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.93, ALogP 4.46, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): CN(C1CCN(CCCN2CCCc3c(ccnc3Nc3cccc(F)c3)C2=O)CC1)S(C)(=O)=O
InChIKey: OYNSYPQCBRZITH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 4936 nM (pChEMBL 5.309999942779541)
Descriptors: MW 503.64, ALogP 3.1, HBA 6, HBD 1, PSA 85.85, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: LAMAZEAPYUFTOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 478.64, ALogP 5.19, HBA 5, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): S=C(NCCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: KLHDWVGMODZPDO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 328.53, ALogP 3.91, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)NCc1ccccc1
InChIKey: BLSMIHZTCPTEDB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by amplex red reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 1.78, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
InChIKey: GLOWZYZDMOCQKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 529.56, ALogP 2.19, HBA 11, HBD 2, PSA 132.61, QED 0.35
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(/C=C/c3ccc(CCC(=O)NCCCCCC(=O)NCCNC(=O)CCNc4nc5c(s4)C=Cc4cc(Cl)ccc4C5c4cn(Cc5nc(C(=O)Nc6nnn[nH]6)cs5)c(=O)[nH]c4=S)cc3)=[N+]1[B-]2(F)F
InChIKey: QGXVMPBEEBYKSJ-RVDMUPIBSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
Measurement: Kd = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1186.61
Compound (SMILES): Fc1ccccc1-c1c[nH]c2ccc(-c3cncc(N4CCCNCC4)n3)cc12
InChIKey: CNJCQHGFLOVMGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.46, ALogP 4.23, HBA 4, HBD 2, PSA 56.84, QED 0.55
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AFDMOMCVVLFQAG-LOAGWBBBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 675.8, ALogP 1.28, HBA 10, HBD 2, PSA 171.86, QED 0.2