lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H]1N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C(=O)[C@H]2CCCN21
InChIKey: XAJAOOPENTZJHO-FGZHOGPDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10 nM [Val5-angiotensin II measured after 90 mins by HTRF based IP-one assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 1, PSA 78.01, QED 0.63
Compound (SMILES): COc1ccc([Se]CC(O)CSc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LRGAMVGQJIYFNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 432.43
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2C3CCC2CNC3)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: FVGDKHOEXZQBKP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 613.23, ALogP 7.41, HBA 6, HBD 1, PSA 67.23, QED 0.24
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@H](CC2(CO)COC2)Oc2ccc(Br)cc21
InChIKey: KIBOOCWOCHOASH-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.34, ALogP 3.82, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(C(C)(C)C)cc4)c(=O)n(C)c3n2)cc1
InChIKey: LXFRLBOLLMEJTK-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 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.66, ALogP 5.76, HBA 7, HBD 1, PSA 72.28, QED 0.32
Compound (SMILES): CCNC(=O)C(C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: HSRWFUMUOFNGGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 445.56, ALogP 3.49, HBA 4, HBD 1, PSA 71.41, QED 0.58
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(Cl)cc1)CC2
InChIKey: GLVQEUAFPSVVKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 436.94, ALogP 4.54, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(CCc4ccc5ccccc5c4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: JUNZAGPVRQSQDI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 581.75, ALogP 5.01, HBA 8, HBD 2, PSA 111.19, QED 0.19
Compound (SMILES): N#CCCCn1cc(-n2c(C3CCC3)cc3cnc4[nH]ccc4c32)cn1
InChIKey: CTQTWUVXNDKRBL-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 signaling pathway in human THP-1 cells assessed as reduction in IL-4 induced STAT6 phosphorylation preincubated for 2 hrs followed by IL-4 addition and measured after 10 mins by HTRF method
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 344.42, ALogP 4.27, HBA 5, HBD 1, PSA 75.22, QED 0.55
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)[C@]1(C)CO1)[C@@H](C)OC(C)(C)C
InChIKey: LRXNJCCPNMMAJW-SWDAYOAKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated for 1 hr by TR-FRET assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.53, ALogP 0.81, HBA 6, HBD 3, PSA 132.85, QED 0.48
Compound (SMILES): CC(C)(O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: DXBSLZLNIUZIQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction in TNNI3K autophosphorylation preincubated for 30 mins followed by pervanadate addition and measured after 20 mins by DELFIA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.44, ALogP 5.11, HBA 6, HBD 4, PSA 108.4, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4ccc(C(F)(F)F)o4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: HRFAOGWACFGECG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 694.66, ALogP 6.35, HBA 9, HBD 2, PSA 150.54, QED 0.15
Compound (SMILES): N#CCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1
InChIKey: HYZULNNIBJFMSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 276.3, ALogP 2.62, HBA 5, HBD 1, PSA 75.22, QED 0.62
Compound (SMILES): O=C(CC(CC(=O)Nc1ccccc1)c1ccc(Cl)cc1Cl)NO
InChIKey: IGCANBMORBYYNO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 367.23, ALogP 4, HBA 3, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): CNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIKey: MRKBZWPHEVZQHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in 100 uM Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.35, ALogP 4.23, HBA 7, HBD 2, PSA 81.19, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3cccc(C(F)(F)F)c3)cccc21
InChIKey: UYCPBABJEXGVCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 517.57, ALogP 4.66, HBA 6, HBD 2, PSA 72.36, QED 0.28
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN(C)C)c(O)c(CN(C)C)c(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: SSWSGXOVSGZXBT-CXNSQYDCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 540.79, ALogP 7.17, HBA 5, HBD 2, PSA 73.24, QED 0.19
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIKey: QCIJFVBUOPDNBC-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 secretion: Jurkat T cells were seeded at a density of 0.5 to 1 million cells per well in RPMI medium. Test compounds from this invention were added to the cells at different concentrations. This was followed by the addition of PHA, a T cell mitogen after 10 minutes.The cells were then incubated for 20 to 24 hours in a CO2 incubator at 37° C. After incubation with the compounds, cells were centrifuged, collected the supernatant and processed for ELISA to quantitate the amount of IL-2 secreted. A commercial ELISA kit (R&D Systems, Inc. Minneapolis, Minn., USA) was used to estimate the IL-2 concentrations. Amount of IL-2 secreted by cells stimulated with PHA was considered as a 100% maximal signal and the decrease in amount of IL-2 secreted by cells treated with the test compounds was expressed as percent inhibition of the maximal signal. The dose response data was analyzed using 4-parametric sigmoidal dose response (variable slope) curve-fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.44, ALogP 5.27, HBA 4, HBD 1, PSA 67.76, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C2c3ccccc3CCc3ccccc32)cc1
InChIKey: MQSPUAVQCSRZGJ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 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 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 468.64, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccccc3)nc3cccc(OC)c23)n[nH]1
InChIKey: AUJIZOUNDSPWQU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human Aurora A using LRRASLG as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 4.32, HBA 6, HBD 3, PSA 87.75, QED 0.42
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: MIPVYTQOFVYDOJ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Intracellular cAMP Accumulation Assay: HEK293 cells stably expressing human APJ receptor were used to assess the activity of compounds. Cultured cells were detached and resuspended in the cAMP Homogeneous Time-Resolved Fluorescence (HTRF) assay buffer (Cisbio cat; #62AM4PEJ). The assay was performed in 384-well assay plates (Perkin-Elmer; cat #6008289) according to assay protocol provided by the manufacturer. Serial dilutions of a compound together with assay buffer containing 0.2 nM IBMX and 2 μM forskolin were added to each well containing 5,000 cells and incubated for 30 minutes at room temperature. Subsequently, cAMP D2 reagent was added in the lysis buffer followed by the EuK antibody (Cisbio; cat #62AM4PEJ) and incubated for 60 min. The fluorescence emission ratio was measured using fluorometer. The intracellular cAMP concentrations (compound-stimulated inhibition of forskolin-mediated cAMP production) were calculated by extrapolation from a standard curve using known cAMP concentrations. The EC50 values were obtained by fitting the data to a sigmoidal concentration-response curve with variable slope. The maximal achievable inhibition of forskolin-induced cAMP levels (Ymax) for each compound was expressed as relative percentage of inhibition attained using pyroglutamated apelin-13 ((Pyrl)apelin-13) peptide, which was set to 100%.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.59, ALogP 4.33, HBA 9, HBD 1, PSA 120.61, QED 0.31
Compound (SMILES): COc1cc(-c2cccc3c2OCCO3)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: PMUKOLPQIDERJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.45, ALogP 3.48, HBA 7, HBD 2, PSA 109.68, QED 0.57
Compound (SMILES): CC1CCN(c2cc(N3CCN(C(=O)c4cccs4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIKey: NEJHKDNYFOCALT-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.52, ALogP 3.99, HBA 6, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc3ccccc3c1)CC2
InChIKey: LNTSSZPPKDLPCK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 452.55, ALogP 5.04, HBA 4, HBD 2, PSA 61.8, QED 0.43
Compound (SMILES): NCCCc1cn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: HIWKBPUSWGIOKZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 517.66, ALogP 3.47, HBA 8, HBD 2, PSA 111.19, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccccc3)nn2-c2cccc(Cl)c2)cc1
InChIKey: ABRVYAQDIDVFMJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 4396 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.87, ALogP 4.32, HBA 6, HBD 3, PSA 92.07, QED 0.32
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(CC3CCCCC3)n2)C[C@@H]1O
InChIKey: WYUXXLIVBAVLGU-MDZRGWNJSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 478.58, ALogP 1.26, HBA 10, HBD 3, PSA 162.32, QED 0.45
Compound (SMILES): Nc1cc(Cc2ccn(-c3ccccn3)n2)c2nn[nH]c2n1
InChIKey: JNZFHVVQTAJYFF-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.31, ALogP 1.11, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIKey: TWOXPNAILYKJPT-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 10 uM of bilirubin by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81