lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2cc([C@@H]3CN(C(=O)[C@H]4CC[C@H](N)CC4)C[C@H]3c3ccc(C#N)cc3)ccc21
InChIKey: MQXNDHPZBPNEFV-HCUBDLJJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.55, ALogP 3.67, HBA 5, HBD 1, PSA 87.94, QED 0.69
Compound (SMILES): CCCc1nc2ccc(OCC(N)=O)cc2c(-c2ccccc2)c1CN
InChIKey: BFVFHEOLUOACED-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 349.43, ALogP 3.18, HBA 4, HBD 2, PSA 91.23, QED 0.69
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCCCc4ccccc4)cc3)c12
InChIKey: TXEBERLYUZPASZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.47, ALogP 4.69, HBA 3, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1
InChIKey: LHAZNXGFJOVNSB-INIZCTEOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 447.33, ALogP 2.82, HBA 6, HBD 2, PSA 112.7, QED 0.68
Compound (SMILES): Cn1c2ccc(Br)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: JTBQQYNHJHZKDZ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 525.47, ALogP 5.18, HBA 6, HBD 1, PSA 68.92, QED 0.29
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/NC(=S)NCc3cccnc3)C[C@H]1[C@@H]2C(=O)OC
InChIKey: KATKJDVZLHVWGM-VPDCWWBUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 45210 nM (pChEMBL 4.340000152587891)
Descriptors: MW 518.69, ALogP 3.62, HBA 6, HBD 3, PSA 94.64, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cn[nH]c23)cc1
InChIKey: ZQLFZKBQFWHYGA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 282.3, ALogP 2.29, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): N[C@H]1CC[C@](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)(c2ccccc2)CC1
InChIKey: ANLVMSBBWJNZSY-QBNMFFNISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.07, ALogP 5.38, HBA 6, HBD 3, PSA 97.11, QED 0.38
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCC(C)C)cc3)c12
InChIKey: BHMBAXJQHSBAHU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 323.4, ALogP 3.71, HBA 3, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): C=CC(=O)N1CCCC(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)C1
InChIKey: CDOVPWUHAZDDOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 4.27, HBA 6, HBD 2, PSA 86.68, QED 0.46
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCCC3CCCC3)C2=S)CN1
InChIKey: PGUIOSMKYOTJKP-UIOOFZCWSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 468.76, ALogP 5.81, HBA 3, HBD 1, PSA 30.87, QED 0.29
Compound (SMILES): COc1ccc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: YSOZUWAIBCMHOQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 529.01, ALogP 6.78, HBA 6, HBD 0, PSA 45.51, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(Nc5ccncc5)ncnc43)C2)n1
InChIKey: PCRKSQVHBFDJDT-IYBDPMFKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.45, ALogP 2.8, HBA 8, HBD 2, PSA 110.51, QED 0.53
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C3CNC(=O)C3)c2C(N)=O)C(C)(C)O1
InChIKey: QKCOKQFWXAATAJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.46, ALogP 1.51, HBA 5, HBD 3, PSA 110.52, QED 0.75
Compound (SMILES): COc1ccc(S(N)(=O)=O)c(-c2c(C)noc2NC(C)=O)c1
InChIKey: LOOHHYCFXUTNBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.35, ALogP 1.26, HBA 6, HBD 2, PSA 124.52, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3OC(c3ccc(F)cc3)c3ccc(F)cc3)N4C)on2)cc1
InChIKey: FMNSHFYSRHTGRY-NOBLRZMGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 500.59, ALogP 7.05, HBA 4, HBD 0, PSA 38.5, QED 0.28
Compound (SMILES): CC[C@@H]1c2c(CO)ncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: TYJHZOFBUGXDFG-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 560.7, ALogP 3.94, HBA 10, HBD 3, PSA 120.67, QED 0.38
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ncc[nH]1
InChIKey: YJDGFZVIIUFVIV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.42, ALogP 3.41, HBA 4, HBD 2, PSA 62.71, QED 0.59
Compound (SMILES): Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1
InChIKey: IPGHYVYHNRFESR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.42, ALogP 4.81, HBA 3, HBD 1, PSA 29.85, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@](C)(Sc1cccc2ccccc12)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: JUUZHUMGSOQPFS-MDHOMNBYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1239.46
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3nc(Cl)c[nH]3)n2)C1
InChIKey: RNTOOZAHKAFFCI-LBPRGKRZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.99, ALogP 3.58, HBA 6, HBD 2, PSA 108.05, QED 0.6
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)OCc3ccccc3)nn2)CC1
InChIKey: SPVTWRYOPLQQII-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.54, ALogP 2.65, HBA 7, HBD 0, PSA 92.7, QED 0.53
Compound (SMILES): Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: LMMBHTKNBQWIEL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 419.92, ALogP 4.34, HBA 6, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCC(C)(C)O)cc4)nn3c2)cc1
InChIKey: QEFMCNSQIDKPRX-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Competitive displacement of [3H]-TAK-875 from full length human recombinant GPR40 expressed in HEK293 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 513.59, ALogP 5.1, HBA 7, HBD 2, PSA 106.18, QED 0.27
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3)cc(OCC)c1
InChIKey: AHNBGVCKLKOKRF-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 447.56, ALogP 3.69, HBA 8, HBD 3, PSA 92.29, QED 0.3
Compound (SMILES): COc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
InChIKey: ZWJQURYOTRMGNW-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 309.35, ALogP 2.92, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CN2CC1C(=O)N(C)C2
InChIKey: MFFAEZWLWWZBNA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.47, ALogP 2.15, HBA 6, HBD 2, PSA 87.04, QED 0.5
Compound (SMILES): CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1coc2ccccc12.Cl
InChIKey: ADJRYMUSLDFQJI-WVLIHFOGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 322.36, ALogP 4.49, HBA 4, HBD 0, PSA 59.52, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: YKMRXIKYBLKILE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.63, ALogP 2.95, HBA 9, HBD 1, PSA 95.83, QED 0.5
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCCC4)cc3)cc2n1C[C@H]1CCCO1
InChIKey: WBLHVRHAAPIFKV-JOCHJYFZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.52, ALogP 4.79, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1
InChIKey: QVDYQHXNAQHIKH-TZIWHRDSSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del/F508del mutant in primary HBE cells assessed as increase in chloride ion current across apical membrane measured 18 to 24 hrs post compound treatment on basolateral side of cells in presence of channel potentiator GLPG1837 by trans-epithelial current clamp method
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 559.47, ALogP 5.72, HBA 6, HBD 2, PSA 103.32, QED 0.36
Compound (SMILES): Cc1cc(Nc2ccc(Br)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: PFCYJNGRIFXEJG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.37, ALogP 5.11, HBA 7, HBD 2, PSA 83.79, QED 0.35
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Nc3ccc(C)nc3)c2cn1
InChIKey: YZUZZSIWAUWQQQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.5, ALogP 5.19, HBA 5, HBD 3, PSA 91.83, QED 0.42
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2cccc(Cl)c2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: UXFDTJJQOWNOJK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 483.91, ALogP 6.27, HBA 7, HBD 1, PSA 86.48, QED 0.3
Compound (SMILES): COc1ccccc1CNc1c(C#N)cc(-c2ccc(CN(C)C)cc2)c2nncn12
InChIKey: NHCJRDUPKRKLEC-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 412.5, ALogP 3.95, HBA 7, HBD 1, PSA 78.48, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: IMQJPHJIOZUTFU-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate pretreated for 2 hrs followed by substrate addition by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 559.47
Compound (SMILES): COCCNc1nc(N)nc2ccn(Cc3ccccn3)c12
InChIKey: FQOOIYBSYGJQTA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 298.35, ALogP 1.52, HBA 7, HBD 2, PSA 90.88, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3[Se]C3CCOC32)cc1
InChIKey: MPKIHLSBWNUPRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.35
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN4CCCC(O)C4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HLBVBXBWACBREH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 613.64, ALogP 3.79, HBA 9, HBD 3, PSA 142.98, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: PRUBEBCKVHQBST-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.56, ALogP 3.46, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CN(c1ccc2c(c1)CS(=O)(=O)N2)c1nc(-c2ccc(O)c(C(=O)O)c2)cs1
InChIKey: RUSWFQQOEVJLTN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.24, HBA 7, HBD 3, PSA 119.83, QED 0.6
Compound (SMILES): c1ccc2c(OC[C@H]3CCCN3c3ncnc4ncnn34)cccc2c1
InChIKey: MYZHMIOKPHAIDW-OAHLLOKOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.39, ALogP 2.72, HBA 7, HBD 0, PSA 68.44, QED 0.57
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AMUYUEZTHLLINL-MHMIHQHRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.98, ALogP 3.02, HBA 7, HBD 4, PSA 116.45, QED 0.4
Compound (SMILES): Cn1c([C@@H](N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)C(C)(C)C)nc2ccc(C(=O)O)cc21
InChIKey: XJTYZHNGURKBLY-RUZDIDTESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 512.57, ALogP 5.62, HBA 6, HBD 1, PSA 104.97, QED 0.34
Compound (SMILES): Cc1cc(-n2cc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: KFYNNRAGLORXNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 391.37, ALogP 4.34, HBA 3, HBD 1, PSA 60.91, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)NC1CC1
InChIKey: NBEZJXKBRSEYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 617.75, ALogP 6.67, HBA 6, HBD 4, PSA 121.33, QED 0.16
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1
InChIKey: UAAHVTQBLFLVPQ-VCHYOVAHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.32, ALogP 1.65, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): COc1cccc(/C=C2\Oc3c(CN4CCCC4)c(O)cc(C)c3C2=O)c1
InChIKey: LNHLYLGXBHGTBQ-UNOMPAQXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP12177 from human beta1-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.43, ALogP 3.92, HBA 5, HBD 1, PSA 59, QED 0.83
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C=C3)c(O)c1C(C)=O
InChIKey: FABHBJUSRZUNRG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 552.66, ALogP 6.79, HBA 8, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(C(=O)Nc3ccc(C)nc3)n[nH]c2c1
InChIKey: CUKXYSDQFPFABZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.43, ALogP 4.45, HBA 4, HBD 3, PSA 90.9, QED 0.49
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CCN1CCOC1=O
InChIKey: SVPQXSBZCLTJGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 407.51, ALogP 3.79, HBA 4, HBD 1, PSA 63.57, QED 0.82
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: WETMJOLJDWHLRW-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.48, ALogP 5.34, HBA 5, HBD 3, PSA 86.97, QED 0.35
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)CCN1
InChIKey: LRFFYPXYJCTYEQ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 377.45, ALogP 2.41, HBA 6, HBD 3, PSA 98.83, QED 0.65
Compound (SMILES): O=C(Oc1ccc2c(c1)C(=O)c1nc3nonc3nc1-2)c1ccccc1
InChIKey: LFGLHDBOANRMCG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomes isolated from IL-1beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.29, ALogP 2.44, HBA 8, HBD 0, PSA 108.07, QED 0.35
Compound (SMILES): CN(Cc1ccc(F)cc1)c1cc(C(=O)Nc2nncs2)ncn1
InChIKey: YHTGRXIQNIBUBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 344.38, ALogP 2.36, HBA 7, HBD 1, PSA 83.9, QED 0.76
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(Cc2ccccc2)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: YSULJPQXWIYNMJ-DHZHZOJOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 479.58, ALogP 4.48, HBA 6, HBD 1, PSA 72.28, QED 0.38
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3=CCOCC3)n(C3CCCNC3)c2n1
InChIKey: PTCDBDLJIWEHCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 395.29, ALogP 3.17, HBA 5, HBD 2, PSA 82.17, QED 0.84
Compound (SMILES): CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@H]2c2cnccc21
InChIKey: QODWZTUPLVMSQR-HOTGVXAUSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human glycine alpha3 receptor expressed in HEK293T cells assessed as potentiation of glycine-induced increase in chloride ion flux after 4 mins by membrane potential blue dye based FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.43, ALogP 2.21, HBA 5, HBD 0, PSA 83.72, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: GXSYMODFTMCJLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 472.44, ALogP 3.26, HBA 4, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4ccccc4OC)ccc3C)c(NC)n2)ccc1C
InChIKey: FQUCXILNJASZQL-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 2877 nM (pChEMBL 5.539999961853027)
Descriptors: MW 565.63, ALogP 5.52, HBA 8, HBD 5, PSA 146.37, QED 0.16
Compound (SMILES): CC(C)Nc1nc(NCc2ccc(NC(=O)C3CCCN(C)C3)cc2)c2cc(-c3ccccc3)ccc2n1
InChIKey: HUAAPRXOZJKMRK-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 508.67, ALogP 6.01, HBA 6, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc3[nH]c(N)nc3c2)c1
InChIKey: BIOWNCLYQIVDGS-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.5, ALogP 4.01, HBA 5, HBD 2, PSA 98.07, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c(Cl)c1
InChIKey: MCTBYYCYUAICJF-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 553.13, ALogP 5.69, HBA 8, HBD 1, PSA 94.7, QED 0.18
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCCCC2)c1F
InChIKey: BIERCEDZMSILQZ-UHFFFAOYSA-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 membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 355.5, ALogP 5.2, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(=O)NC(C)c1nc(-c2ccc(OCC=C(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)no1
InChIKey: ADEULUARLQGDFW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4N fused human PPARalpha LBD expressed in HEK293 cells co-expressing TK-MH100x4-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 597.31, ALogP 6.97, HBA 5, HBD 1, PSA 77.25, QED 0.24
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(F)c2)CC1
InChIKey: PQEXXPWNZCGFOQ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 397.54, ALogP 5.51, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCc1cncnc1
InChIKey: ZCTWPFKZSRNPKS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 440.57, ALogP 3.38, HBA 7, HBD 2, PSA 86.12, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: HACRUNZMGRVXPY-MPYLLPLASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 951.14, ALogP -2.82, HBA 14, HBD 11, PSA 350.65, QED 0.08
Compound (SMILES): O=c1[nH]c(=O)c2c([nH]1)[nH]/c(=N/CCO)n2Cc1cccc2ccccc12
InChIKey: GGBRAEKBAFAXFH-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 351.37, ALogP 0.44, HBA 5, HBD 4, PSA 119.03, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: VKANOAATYPXQTN-VYEDCTOBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1782.13
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(Cl)cc2)CC[C@]314
InChIKey: YDWWYPRXJJMPIQ-ILYRNNJESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 611.12, ALogP 4.03, HBA 7, HBD 1, PSA 109.52, QED 0.42
Compound (SMILES): C[C@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: SAZKXOYARLGAAI-YSLQJDTESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.57, ALogP 6.75, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): Fc1cccc(OC[C@H]2CCCN2c2ncnc3[nH]cnc23)c1F
InChIKey: VDQSZBMLKLGOJR-SNVBAGLBSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.33, ALogP 2.68, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: NQTSCOAKLNPSFQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.86, ALogP 3.67, HBA 6, HBD 1, PSA 94.83, QED 0.65
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(C(=O)OCc4ccccc4)C3)c(N)c2c1C
InChIKey: IWTLXSXZQVUOEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.49, ALogP 2.64, HBA 7, HBD 2, PSA 110.44, QED 0.68
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Nc1ccc(Br)cc1
InChIKey: NTOKJIQPHOPMLS-YBFXNURJSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 341.21, ALogP 4.75, HBA 3, HBD 2, PSA 44.62, QED 0.53
Compound (SMILES): Cc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: ISRXNXQILVVUHS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 292.34, ALogP 3.72, HBA 4, HBD 3, PSA 79.37, QED 0.67
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(F)cc(N3CCC(CCC(=O)O)CC3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: MARQRCANXIMJDC-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.55, ALogP 3.97, HBA 6, HBD 3, PSA 128.26, QED 0.59
Compound (SMILES): CCCCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1
InChIKey: QLUZSHYXUSQBRM-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 525.55, ALogP 4.35, HBA 8, HBD 0, PSA 100.38, QED 0.29
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)NO
InChIKey: QKXDEEVBWOHTAE-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 274.25, ALogP -0.83, HBA 5, HBD 4, PSA 132.8, QED 0.41
Compound (SMILES): NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CC[N+]1(CCOCC1)C2.[I-]
InChIKey: BOLSYIGBACYSRX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as decrease in peak tail current amplitude by path clamp method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 421.93, ALogP 3.05, HBA 4, HBD 3, PSA 93.45, QED 0.66
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNc2c(C)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: NZFDZNUNSWWSBV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.5, ALogP 3.76, HBA 8, HBD 1, PSA 80.72, QED 0.53
Compound (SMILES): c1ccc(-c2ccccc2OCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIKey: SAFWLJCYESLBCY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacterial expression system using nicotinamide as substrate after 1 hr by fluorescence based NMNAT-3 enzyme coupled assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 412.54, ALogP 6.04, HBA 5, HBD 0, PSA 52.83, QED 0.28
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: YHBNFIZNBIVUBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatic CYP3A4
Measurement: IC50 = 7897 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.39, ALogP 3.99, HBA 3, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Cn1nc(-c2ccccc2)cc1Cn1ccnc1
InChIKey: OHSCTDSHNFDXJN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 238.29, ALogP 2.33, HBA 4, HBD 0, PSA 35.64, QED 0.7
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HYYWKUVRUPYEHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.63, ALogP 4.51, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCC(=O)c1ccc(F)cc1)CC(=O)N2
InChIKey: GDNAHOIDDUAEIH-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.39, ALogP 2.27, HBA 8, HBD 2, PSA 127.68, QED 0.47
Compound (SMILES): N#C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: VIIGILNYJVTWLK-OKCVXOCRSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 486.76, ALogP 6.21, HBA 6, HBD 1, PSA 91.28, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(CN2CCO[C@@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: ILFIXUVIBJYIDE-BTYIYWSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.46, ALogP 3.52, HBA 9, HBD 2, PSA 113.35, QED 0.43
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc3[nH]cnc3c2)c1
InChIKey: FARVPJMTWVKGMK-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 392.48, ALogP 4.42, HBA 4, HBD 1, PSA 72.05, QED 0.53
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1C1CCCC1
InChIKey: FOKPRIYHCLABTN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 385.92, ALogP 6.57, HBA 3, HBD 1, PSA 42.23, QED 0.55
Compound (SMILES): CC(C)n1c(S)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BKUYNTXHKFXBOW-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus wild type truncated C-terminal His6 tagged Srt A using Abz-Leu-Pro-Glu-Thr-Gly-Lys(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 254.31, ALogP 0.3, HBA 7, HBD 1, PSA 61.82, QED 0.74
Compound (SMILES): CN1CCCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: WEHOMMKULWQPKY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 462.58, ALogP 3.55, HBA 8, HBD 3, PSA 102.07, QED 0.4
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1nccc2ccccc12
InChIKey: GHJCUXDFXLKDLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 480.62, ALogP 4.45, HBA 8, HBD 2, PSA 88.13, QED 0.44
Compound (SMILES): CCOc1cc(C(C)N2CC3(CC(c4ccc(C(=O)O)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: QJDAQIYEQNWLPT-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.59, ALogP 5.93, HBA 6, HBD 1, PSA 80.59, QED 0.38
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: ZMQJAPSXYOKQCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 479.51, ALogP 5.25, HBA 4, HBD 3, PSA 101.29, QED 0.36