lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1[S+]2[O-]
InChIKey: MJWCDRMPNYBCEJ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 394.45, ALogP 3.63, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: PJRNKUWABSYXJP-MNIJKNIISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): O=C(C1CC1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIKey: JRNAXRGHBFTWNB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as unbound compound concentration by human whole blood assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 379.44, ALogP 3.58, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QNJQQQVLZFBXCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 2.01, HBA 5, HBD 1, PSA 106.38, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc([N+](=O)[O-])cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: MJFVZPZGYDMVOQ-BNZUBNTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 607.75, ALogP 6.61, HBA 7, HBD 1, PSA 86.1, QED 0.22
Compound (SMILES): Cn1c(CO[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)nc2ccc(C(=O)O)cc21
InChIKey: FKJDXCHMRVVEIN-DIINWTLSSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galactin-9 N terminal domain assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 529.4, ALogP 2.69, HBA 9, HBD 4, PSA 134.27, QED 0.36
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5ccccc5)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: DHOAUUFCDICXBZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 750.85, ALogP 7.72, HBA 11, HBD 0, PSA 118.15, QED 0.06
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3ccccn3)C2=O)cc1
InChIKey: QNQHJPVWXIDHSZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for incubated for 1 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 5081 nM (pChEMBL 5.289999961853027)
Descriptors: MW 430.46, ALogP 2.78, HBA 5, HBD 2, PSA 102.84, QED 0.34
Compound (SMILES): O=c1cc(N2CCOCC2)nc(N2C[C@H]3C[C@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: KVVLNFCQHKOZRL-ZACQAIPSSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 352.44, ALogP 1.67, HBA 5, HBD 1, PSA 61.46, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc([N+](=O)[O-])cc3)CCS2(=O)=O)cc1
InChIKey: KQRHFQDQWOOXKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 454.53, ALogP 0.89, HBA 7, HBD 1, PSA 143.92, QED 0.48
Compound (SMILES): Clc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: RGVBFCBKZDWNNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CN1CCN(c2cccc(C(=O)Nc3n[nH]c4c3CN(Cc3cc(F)cc(F)c3)C4(C)C)c2)CC1
InChIKey: KMRRAHVRJDHPQG-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N-terminal GST-tagged human TRKC (456 to 825 residues) expressed in Sf21 using TK as substrate in presence of ATP measured after 40 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.56, ALogP 3.94, HBA 5, HBD 2, PSA 67.5, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1
InChIKey: TTZTXACJKBBXCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 452.5, ALogP 2.27, HBA 9, HBD 1, PSA 135.11, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NC(=O)c2ccccc2)CC1
InChIKey: JXFLXPMLHHQYHZ-SFTDATJTSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: Inhibition of human TRPML3-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.53, ALogP 3.56, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CCC(=O)Nc1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1
InChIKey: PMYJNKKMLWTZIE-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant full length human N-terminal 6His-tagged PHD3 expressed Escherichia coli using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 333.35, ALogP 2.86, HBA 6, HBD 2, PSA 103.83, QED 0.76
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: SCLLZBIBSFTLIN-IFMUVJFISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIKey: ROMPEXMBODHHSH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.89, ALogP 5.44, HBA 6, HBD 1, PSA 53.52, QED 0.54
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(CC5CC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: HJCZOBLYJWGMDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 657.72, ALogP 4.22, HBA 10, HBD 1, PSA 114.59, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@@H](NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RANCBJGEACYPQV-UBJXRDOQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 661.85, ALogP 2.33, HBA 8, HBD 6, PSA 170.36, QED 0.09
Compound (SMILES): O=C(O)[C@H]1NCC[C@H]1CCCB(O)O
InChIKey: AMHQFAXDSRWEOU-RQJHMYQMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arg1 (unknown origin)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 201.03
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: HUJPRSPSMBVKRV-ZPAWJIGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: FDLKJFQEVHDWOZ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 472.6, ALogP 4.75, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4ccccc4)c3n2)cc1
InChIKey: KWZMLARYZJWIGD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 588.54, ALogP 7.28, HBA 7, HBD 1, PSA 72.28, QED 0.17
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCC(=O)N[C@H](C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: IOOKGNDXFBQOTQ-UHAJSSBPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1077.76
Compound (SMILES): CC(=O)Nc1ccccc1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: LXUFHOXOQHQDGX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 325.37, ALogP 1.9, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@H]1NCCc2ccc(Cl)cc21
InChIKey: LXRZVMYMQHNYJB-FAZIRXHDSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 578.12, ALogP 2.74, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(N3CC(C)OC(C)C3)cn2)cc(Cl)n1
InChIKey: LLHISOBLTLRHPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 433.94, ALogP 3.77, HBA 6, HBD 2, PSA 88.61, QED 0.67
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: SPGJMJNSJIJNQA-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Competitive inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda(DE3) using FRET substrate preincubated with enzyme for 15 mins followed by substrate addition for 15 mins by Michaelis-Menten based analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 571.63, ALogP 6.27, HBA 5, HBD 3, PSA 119.75, QED 0.17
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NC(=O)c6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VLQHYJWBHGEYBX-IDIMHKJDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 576.74, ALogP 6.34, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CCN3CCCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: YINIQNXRRAYBRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 659.69, ALogP 4.06, HBA 10, HBD 1, PSA 131.66, QED 0.28
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)c1
InChIKey: HPOOLCARYVSGMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.56, ALogP 4.89, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCC(=O)CCOc3cccc2c3)cc1OC
InChIKey: VHPLQZSHAKNOLI-KLBQNTFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 757.92, ALogP 7.8, HBA 10, HBD 0, PSA 119.06, QED 0.21
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: VSQILWJHLPJYGP-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG stably expressed in HEK293 cell membranes measured after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.8, ALogP 2.59, HBA 7, HBD 2, PSA 116.15, QED 0.65
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)cc4)CC3)c2n1
InChIKey: KFEYIAJIUJJIRU-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 455.4, ALogP 4.2, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: FEAZPCVGCIRWDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 706.81, ALogP 3.8, HBA 12, HBD 2, PSA 159.35, QED 0.25
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)Nc1ccccc1
InChIKey: JAGDPXWZXXDZGP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine receptor expressed in sf9 insect cell membranes co-exprssing GsalphaS incubated for 90 mins [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 332.43, ALogP 2.1, HBA 4, HBD 4, PSA 118.42, QED 0.38
Compound (SMILES): O=C(C1CC1)N1CCCC2CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)CCC21
InChIKey: IPYHWCJQELDJKC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 398.52, ALogP 4.75, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: GVLBROJHBALOBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) expressed in baculovirus infected insect supersomes preincubated for 15 mins followed by addition of NADPH regenerating system and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 547.44, ALogP 7.24, HBA 6, HBD 1, PSA 92.35, QED 0.28
Compound (SMILES): COc1ccc(C)cc1-n1cc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIKey: NOBJPNQIXTZNJE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.49, ALogP 3.71, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): Nc1c(-c2c[nH]c3ccccc23)ccc2[nH]nnc12
InChIKey: XCKZNNNHJDXOHT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 249.28, ALogP 2.69, HBA 3, HBD 3, PSA 83.38, QED 0.45
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(C4CCN(C)CC4)n3c2)o1
InChIKey: IIMADOKMWMOETN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged FLT3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 524.67, ALogP 5.16, HBA 9, HBD 0, PSA 80.52, QED 0.3
Compound (SMILES): CCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: WVMDBISTNBNDSL-GAHAIKQWSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CO)C1
InChIKey: JIBBGYSUSKAPDY-KLPPZKSPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 310.36, ALogP 2.33, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIKey: JMUDOLHHNHVADW-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD79b antibody-induced CD69 expression preincubated for 60 mins followed by anti-CD79b antibody stimulation and measured after 3 hrs by FACS analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.42, ALogP 3.21, HBA 9, HBD 0, PSA 112.06, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)C5CCN(C(C)=O)CC5)cc4)nc3c2)cc1
InChIKey: JJDQCCQOVWSFJM-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 548.62, ALogP 4.5, HBA 7, HBD 2, PSA 130.84, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc2ccccc2oc1=O
InChIKey: IVMWMNABDZPQSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 225.22, ALogP 0.44, HBA 4, HBD 1, PSA 90.37, QED 0.71
Compound (SMILES): CCCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: XILSSYCQBDFLEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 12470 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.34, ALogP 3.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JGRILCAPJREQOW-ROVXKKNJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 889.08, ALogP -1.66, HBA 13, HBD 10, PSA 292.55, QED 0.05
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
InChIKey: QKENJQXYCQBEKR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)nc3)C2=S)cc1C(F)(F)F
InChIKey: OUEHJEYKNYQVRC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Radioligand Binding of Compounds to AR, GR and ER: ReceptorsGR (human) (agonist radioligand) IM-9 cells (cytosol)[3H]dexamethasone 1.5 nM 1.5 nM triamcinolone (10 μM) 6 h 4° C. Scintillation counting (Clark, A. F et al. (1996) Invest. Ophtalmol. Vis. Sci., 37: 805-813).ER (nonselective) (human) (agonist radioligand) MCF-7 cells (cytosol)[3H]estradiol 0.4 nM 0.2 nM 17(3-estradiol (6 μM) 20 h 4° C. Scintillation counting(Parker, G. J et al. (2000) J. Biomol. Screen., 5: 77-88).AR (human) (agonist radioligand) LNCaP cells (cytosol)[3H]methyltrienolone 1 nM 0.8 nM mibolerone (1 μM) 24 h 4° C. Scintillation counting.Zava, D. T et al. (1979) Endocrinology, 104: 1007-1012.The results are expressed as a percent of control specific binding measured specific binding*100 control specific binding and as a percent inhibition of control specific binding 100-(measured specific binding*100) control specific binding obtained in the presence of compound.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 502.52, ALogP 3.56, HBA 7, HBD 1, PSA 94.38, QED 0.63
Compound (SMILES): CCc1cc(COc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1
InChIKey: UNHAKUSQBBXQSU-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 100 uM of conjugated bilirubin by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.73, ALogP 4.59, HBA 3, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): COc1cc2nc(N3CCCCC3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: XDGYAHWWYDMMLF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 521.62, ALogP 3.48, HBA 10, HBD 3, PSA 124.97, QED 0.3
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(c1ccccc1)C(C)C
InChIKey: VKBYQHKJRAFWOK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 388.54, ALogP 2.98, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O
InChIKey: HRSIFEHCSVDEAN-GRSHGNNSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 3512 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.41, ALogP 4.17, HBA 5, HBD 1, PSA 82.06, QED 0.72
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)Nc2ccccc21
InChIKey: SDYJYOJIRRVVJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate by Cornish-Bowden plot analysis
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 371.48, ALogP 2.79, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)N(C)[C@@H](C)C3)cc2)c1
InChIKey: QBEOOGVPVVLLQL-SZPZYZBQSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 1, PSA 96.89, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(F)ccc5OC)cc4)nc3c2)cc1
InChIKey: PXRCZZTWUCETEP-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.62, ALogP 5.25, HBA 8, HBD 2, PSA 136.83, QED 0.24
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: CAPFNEJTKCIVRA-XJQPTBGDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 415.87, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): Cc1ccc2c(N)c3c(nc2c1)CCCC3.Cl
InChIKey: ZPIHOLUTDWJMGA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 17050 nM (pChEMBL 4.769999980926514)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RFHHXSZNNSMYFH-PEAOEFARSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1093.26
Compound (SMILES): CCOc1nc(Cl)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIKey: XKAMQCNGMAKYLI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.88, ALogP 4.28, HBA 7, HBD 2, PSA 106.85, QED 0.51
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(Cl)nc21
InChIKey: QGKYPQQBUWTDAI-HJXBYHIDSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 580.09, ALogP 2.56, HBA 11, HBD 3, PSA 166.62, QED 0.27
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccncc3)cc2)cc1
InChIKey: XGIMERVULCYRPX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition West Nile virus NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.57, ALogP 4.71, HBA 6, HBD 2, PSA 85.95, QED 0.42
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: GALOEUXPVXRQSR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 268.32, ALogP 1.94, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): O=C(O)[C@@H](O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1
InChIKey: QBXHWIJRVQBXEF-JTSKRJEESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.49, ALogP 4.83, HBA 5, HBD 2, PSA 104.14, QED 0.4
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCC(F)(F)[C@@H]2Cc2ccccc2)[nH]1
InChIKey: IAQPXVJIBLLKDW-KRWDZBQOSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 375.42, ALogP 2.67, HBA 4, HBD 1, PSA 48.57, QED 0.89
Compound (SMILES): CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccc(N(C)C)cc1
InChIKey: PZVAVVDVVOCNTD-DEDYPNTBSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE by Ellman's method
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 515.7, ALogP 6.1, HBA 6, HBD 1, PSA 56.25, QED 0.16
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)c1
InChIKey: ABVMANFGAWVUCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 425.51, ALogP 3.84, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): O=C(CO)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: UXPXBHXKLNFAJO-QKNQBKEWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 571.49, ALogP 4.62, HBA 4, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](O)CC2)cc1-c1cnc(N)c(C(=O)C2CC2)n1
InChIKey: PXUUDOHYGXJCDO-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phosphorylation preincubated for 30 mins followed by MIP1alpha stimulation for 3 mins by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.53, ALogP 2.21, HBA 7, HBD 3, PSA 135.27, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3Cc2ccccc2)C1
InChIKey: JFPVRNAGSDCRRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 115.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 463.62, ALogP 5.31, HBA 5, HBD 1, PSA 55.73, QED 0.46
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C)c1
InChIKey: HRVQMOXDTTVCFH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.42, ALogP 2.4, HBA 6, HBD 1, PSA 90.41, QED 0.88
Compound (SMILES): Cc1ccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1
InChIKey: FOSZTBOMAKNEAC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR in human HEK293 cells measured after 5 mins by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.51, ALogP 5.34, HBA 5, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(ccn1)-c1ncnc3cc-2sc13
InChIKey: UPDQDPHDALXCMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 530.59, ALogP 3.87, HBA 9, HBD 2, PSA 136.06, QED 0.33
Compound (SMILES): O=C(CC1CCN(Cc2ccc(F)cc2)CC1)Nc1n[nH]c2cc(-c3cccnc3)ccc12
InChIKey: WXMOKZNUJCRTEO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 5, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(F)cc43)C[C@@H]21
InChIKey: QJWFVIVYQTUNSR-MRSOFBGISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO by QPatch assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): O=c1ccc2ccc(OCCCCNCC3CC3c3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: HIILLLQCAOPSPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 14.73 nM (pChEMBL 7.829999923706055)
Descriptors: MW 431.36, ALogP 5.39, HBA 3, HBD 2, PSA 54.12, QED 0.45
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cncnc4)ccc3C2=O)c1
InChIKey: UJXXWHCJRFOVSO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 3.19, HBA 5, HBD 0, PSA 64.55, QED 0.71
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)cc(O)c4)c3C(C1)C2
InChIKey: LODADOWHBHYNFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 562.15, ALogP 7.87, HBA 5, HBD 4, PSA 94.48, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)[C@H](C)n2ncc(Cl)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: BXDCFRRDENJUJM-HNNXBMFYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Activity at human wild type PRMT5/HA-tagged WDR77 hetero octameric complex expressed in HEK293 (Expi293) cells assessed as PRMT5 adduct formation incubated for 6 hrs by LC-MS analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 475.96, ALogP 2.32, HBA 7, HBD 2, PSA 123.05, QED 0.52
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2cccs2)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: VLKWZCMEFQGQGL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into histones measured after 24 hrs by scintillation counting based cellular histone assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.5, ALogP 2.99, HBA 9, HBD 2, PSA 114.63, QED 0.42
Compound (SMILES): Cc1cccc2nc3c(c(N)c12)CCC3.Cl
InChIKey: JDLOCHFSVYLLAF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 21330 nM (pChEMBL 4.670000076293945)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: IDLZJSTWHFVINT-INIZCTEOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cells co-expressing His6-tagged SMRT (1 to 899 residues) using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.46, ALogP 2.76, HBA 5, HBD 2, PSA 83.14, QED 0.69
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: WPBQHEXHVOGJHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 673.72, ALogP 4.31, HBA 10, HBD 1, PSA 131.66, QED 0.29
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: BPZMTSRVPSGZIV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 10.58 nM (pChEMBL 7.980000019073486)
Descriptors: MW 306.24, ALogP 4.13, HBA 4, HBD 1, PSA 59.15, QED 0.77
Compound (SMILES): Cc1cccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: JZHAGQGGCFMNGH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 686.75, ALogP 6.91, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: JNAOGJWOQFVLOM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.9, ALogP 4.78, HBA 7, HBD 2, PSA 69.21, QED 0.56
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JWQMTWCFNZSLNR-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.55, ALogP 4.59, HBA 3, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)cc4F)C3=O)CC2)n1
InChIKey: SAOJVGXKSANEIE-FQEVSTJZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin)
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 561.64, ALogP 4.99, HBA 8, HBD 2, PSA 107.86, QED 0.34
Compound (SMILES): COc1cc2c(cc1Cl)nc(OC)n2CCNC(C)=O
InChIKey: BVSLRGAPRGQWNC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells assessed as increase in cAMP production incubated at 37 degreeC by fluorometric method
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 297.74, ALogP 1.84, HBA 5, HBD 1, PSA 65.38, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(OCc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: NGSZOUOYMONWDK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of recombinant human LDHB using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 618.71, ALogP 5.6, HBA 8, HBD 2, PSA 137.4, QED 0.2
Compound (SMILES): C[C@H](O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: BUJLMFKZIJWAPL-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 447.42, ALogP 4.72, HBA 6, HBD 4, PSA 108.4, QED 0.42
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)OC)cc3)c2C)c1
InChIKey: LJPCPXYDKHSNBM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 431.51, ALogP 3.31, HBA 8, HBD 0, PSA 92.54, QED 0.57
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccc5c(c4)OCC5)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: FDMUICROIBDLGM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei TryR oxidoreductase activity using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 545.67, ALogP 3.68, HBA 9, HBD 2, PSA 120.42, QED 0.28
Compound (SMILES): COc1cc(C(C)=O)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: RTPVFHLNGWTLNH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.55, ALogP 4.23, HBA 7, HBD 0, PSA 91.15, QED 0.55
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4F)CC3)noc2c1
InChIKey: FFUYAMBLAURQHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 469.58, ALogP 5.74, HBA 5, HBD 0, PSA 41.74, QED 0.39