lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3)c(O)cc2Br)C1=O
InChIKey: HHULADAVMILGEX-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.28, ALogP 2.77, HBA 8, HBD 2, PSA 118.64, QED 0.7
Compound (SMILES): CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: YGFJMLGZTAWLOO-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 388.45, ALogP 1.94, HBA 6, HBD 3, PSA 117.26, QED 0.7
Compound (SMILES): O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccccc2)cc1
InChIKey: NLGJTYWLSAKIEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 329.38, ALogP 2.18, HBA 4, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(OC(F)F)n1
InChIKey: NZHRAHHWSLNTHE-HZPDHXFCSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.45, ALogP 4.04, HBA 6, HBD 2, PSA 101.9, QED 0.54
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)cc2C(=O)O)c1=O
InChIKey: BBCDASHVLSBESX-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP8 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.44, ALogP 0.85, HBA 7, HBD 2, PSA 110.56, QED 0.7
Compound (SMILES): C[C@](O)(CN1CCc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: DQASAPDXYUWSDF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.37, ALogP 3.47, HBA 4, HBD 2, PSA 76.36, QED 0.76
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: COHAZXFDXWWIGY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): CN(CCCCC(=O)Nc1ccc(O)c2ncccc12)c1ccccc1
InChIKey: MITKSCUVAGRGHG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 4.19, HBA 4, HBD 2, PSA 65.46, QED 0.5
Compound (SMILES): COc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: VOFXEDHWXBZACG-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.57, ALogP 4.16, HBA 7, HBD 1, PSA 75, QED 0.38
Compound (SMILES): O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIKey: BVFILFYBSTWUCR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to wild-type human partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 547.51, ALogP 6.92, HBA 5, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C(C)(C)C#N)nc34)CC2)CC1
InChIKey: RDIMXZNVTCBJKO-KESTWPANSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 532.65, ALogP 3.41, HBA 11, HBD 2, PSA 137.12, QED 0.49
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(Cl)ccc2n1C/C(F)=C/CN.Cl
InChIKey: HOMZYXNJCWDPKQ-WPTDRQDKSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 435.95, ALogP 4.33, HBA 4, HBD 1, PSA 68.33, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: JLJLHDXHENENSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARaf (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 513.91, ALogP 5.86, HBA 4, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(SCC(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: YUJYQVRWHHVBKK-SHYZEUOFSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 426.43, ALogP -0.37, HBA 11, HBD 3, PSA 168.47, QED 0.5
Compound (SMILES): N#CN1CCC(CC(=O)N2CC(c3ccc(O)cc3)C2)C1
InChIKey: YNVVVXSPWFMQKP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 285.35, ALogP 1.51, HBA 4, HBD 1, PSA 67.57, QED 0.85
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: GDQRXRBEHLAKGY-RZQQEMMASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.49, ALogP -0.05, HBA 7, HBD 3, PSA 128.94, QED 0.33
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CCC(N(C)C)CC2)n1.Cl
InChIKey: HTVXDWFIUAEROU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type recombinant GST-tagged FLT3 (Y567 to S993 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using Her2 peptide as substrate measured after 4 hrs in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.54, ALogP 3.58, HBA 8, HBD 1, PSA 70.07, QED 0.71
Compound (SMILES): CC(C)(C)[C@H]1[C@H](C(=O)c2cc(Cl)ccc2Cl)[C@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@@H]1C(=O)O
InChIKey: VIBFLUQJARJJHB-QORCZRPOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells measured at 18 to 24 hrs in presence of 3-((2R,4S)-4-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-7-methoxychroman-2-yl)benzoic acid by HRP based luminescence assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.49, ALogP 7.07, HBA 3, HBD 1, PSA 74.68, QED 0.42
Compound (SMILES): Cc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
InChIKey: LXMKACJDWYHEEG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 324.77, ALogP 3.37, HBA 4, HBD 2, PSA 81.57, QED 0.77
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIKey: WKDBRCUUDXLTIM-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/p85α and p110γ were purchased from Invitrogen, p110δ/p85α and p110β/p85α were from Millipore.Primary screening data and IC50 values were measured using Transcreener KINASE Assay (Bellbrook, Catalog #3003-10K). The Assay can be carried out according to the procedures suggested by the manufacturer. It is a universal, homogenous, high throughput screening (HTS) technology using a far-red, competitive fluorescence polarization immunoassay based on the defection of ADP to monitor the activity of enzymes that catalyze group transfer reactions. Briefly, the Transcreener KINASE Assay was designed as a simple two-part, endpoint assay as follows:    1) Preparation of 25 uL kinase reaction: the 25 uL kinase reaction was performed by preparing a reaction mixture containing 10 uL kinase buffer (50 mM HEPES, 100 mM NaCl, 1 mM EGTA, 0.03% CHAPS, 3 mM MgCl2, and freshly supplemented 1 mM DTT), and 10 uL 30 uM PIP2 and 10 uM ATP, 5 uL test compound solution (the compound was dissolved in DMSO, the final concentrations of the compound in the reaction mixture were at 1 uM, 0.3 uM, 0.1 uM, 0.037 uM, 0.012 uM, 0.0041 uM, 0.0014 uM and 0.0005 uM, and final concentration of DMSO in the reaction mixture was 2%) or 5 uL control (2% DMSO). The reaction mixture was added into desired wells of a 96-well plate. The plate was sealed and incubated for 80 min at room temperature.    2) Next, 25 uL ADP detection mix was added into each well. The plate was sealed again and incubated for 60 min at room temperature. Then fluorescence polarization was measured by Tecan Infinite F500 Reader.Data was analyzed and IC50 values were generated using the add-in software for Microsoft Excel, Xlfit (version 5.3).
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 390.84, ALogP 3.47, HBA 8, HBD 2, PSA 117.81, QED 0.55
Compound (SMILES): Nc1nnc(N2CC[C@@H](Nc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: XEPCFWCPQXKTNL-LLVKDONJSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 402.51, ALogP 1.84, HBA 10, HBD 3, PSA 121.95, QED 0.57
Compound (SMILES): N#CN1CC[C@@H](N2CCCN(c3cc(-c4ccccc4)no3)S2(=O)=O)C1
InChIKey: RYHYEMMGRLPTGZ-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.44, ALogP 1.65, HBA 6, HBD 0, PSA 93.68, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(-c2cccc(O)c2)cs1
InChIKey: SFRJQFVXNIHSGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.28, ALogP 2.47, HBA 4, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: WRUDSRGEWFOPJJ-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.52, ALogP 5.88, HBA 4, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CC(=O)N3CCOCC3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: BKIKKPOAGTUSNF-TUNNFDKTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.59, ALogP -0.51, HBA 9, HBD 3, PSA 153.7, QED 0.4
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(Cc2ccccc2)CC1
InChIKey: UNKWLUYKBRHNMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.49, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccc(Br)cc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: JSRXTHWZVFGCJR-CXEQAMIMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Binding affinity to recombinant human Tdp1 (149 to 608 residues) expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
Measurement: Kd = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 582.43, ALogP 5.26, HBA 10, HBD 4, PSA 141.34, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CSCC3)cc1
InChIKey: NAHIKSGGBQEYMV-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.43, ALogP 3.6, HBA 4, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): Clc1ccc2sc(SCCCc3cc4c(cc3OCCc3cccc5ccccc35)C3CCC4N3)nc2c1
InChIKey: SGHUDPDRTOCOLR-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 557.18, ALogP 8.93, HBA 5, HBD 1, PSA 34.15, QED 0.15
Compound (SMILES): COc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: NIMDHPBOPNWALH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.22, ALogP 1.57, HBA 5, HBD 0, PSA 75.87, QED 0.64
Compound (SMILES): c1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C2CCNCC2)cc1
InChIKey: LQKSCDSIQFHFLN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.52, ALogP 4.06, HBA 4, HBD 2, PSA 58.53, QED 0.53
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)cc5F)cc4)c12)CCC3
InChIKey: RZGCEUUENFKYJF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 435.89, ALogP 4.47, HBA 5, HBD 2, PSA 85.83, QED 0.5
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC3CCC3)cnc12
InChIKey: JRIPOPFVEBKVOP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.47, ALogP 2.34, HBA 9, HBD 3, PSA 118.24, QED 0.43
Compound (SMILES): O=C(/C=C/c1sc(N2CCOCC2)nc1-c1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIKey: GVQVGSROCYSRQY-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 504.84, ALogP 5.71, HBA 5, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccc3ccncc3c2)cnc1Cl
InChIKey: RMJLOSBBQUURBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.8, ALogP 3.32, HBA 4, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: JGLMVXWAHNTPRF-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING (139 to 379 residues) expressed in THP1-Blue ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 849.95, ALogP 2.35, HBA 14, HBD 4, PSA 253.05, QED 0.08
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1ccccc1)C2
InChIKey: KAPWGNWNAIAKFF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged S-COMT expressed in 293-6E cells using 7,8-dihydroxy-4-methylcoumarin as substrate and SAM as cofactor incubated for 1 hr by MTase Glo methyltransferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 256.31, ALogP 1.57, HBA 4, HBD 1, PSA 45.47, QED 0.89
Compound (SMILES): O=C(O)C(Cn1cnc2ccccc21)P(=O)(O)O
InChIKey: LQZXULNZTSCOBJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.18, ALogP 0.67, HBA 4, HBD 3, PSA 112.65, QED 0.7
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1cccc(F)c1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: NDYZJKHNFJVNFB-DEOSSOPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): C=C1/C=C\C[C@H](C)OC(=O)c2c(O)cc(OC)cc2-c2cccc(c2)[C@@H](O)[C@@H]1O
InChIKey: UOJCKXIBMRPYKG-ZKSXXOPZSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 3.52, HBA 6, HBD 3, PSA 96.22, QED 0.64
Compound (SMILES): O=C(NC1CCc2cccnc21)c1cnn(C2CN(CCc3nc4ccccc4[nH]3)C2)c1
InChIKey: IIUVSRQJZLJGPX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 427.51, ALogP 2.67, HBA 6, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: VPTWIQNXYBDCCO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.55, ALogP 5.7, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): COc1ccc(CCNc2c(-c3nc[nH]c3C)nc3ccccn23)cc1OC
InChIKey: UPZKPCAVAYZURT-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 31660 nM (pChEMBL 4.5)
Descriptors: MW 377.45, ALogP 3.7, HBA 6, HBD 2, PSA 76.47, QED 0.51
Compound (SMILES): CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]cc21
InChIKey: NCKLQXXBRWCYMA-FQEVSTJZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta by mobility shift micro-fluidic assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.42, ALogP 4.17, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CC5)sc4c3)cc2)CC1
InChIKey: IVIUMQUPVJDECZ-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of hepatic lipase (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 516.63, ALogP 2.35, HBA 7, HBD 2, PSA 118.43, QED 0.5
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(Cl)c(F)c12
InChIKey: SIKUUVZOTDTPOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.68, ALogP 3.36, HBA 2, HBD 1, PSA 33.61, QED 0.7
Compound (SMILES): OC(Cc1ccccc1)c1cc(C2CC2)cc2[nH]ncc12
InChIKey: CDYKVVRLCWXOLL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 C129Y mutant (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.36, ALogP 3.72, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): CCCCN1CCN(c2ccccc2OCCF)CC1
InChIKey: MPRKJVQRTVEJJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 280.39, ALogP 2.96, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCCCCCCCCCCCNC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: CMBYZABOYISXFV-CHQNGUEUSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of deacetylation activity of recombinant human N-terminal His6-tagged SIRT3 (101 to 399 residues) expressed in Escherichia coli using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate measured after 10 mins by HPLC analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 836.09, ALogP 0.49, HBA 9, HBD 11, PSA 308.69, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CC=CCC[C@@H](C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: NNXLBEKAUDEXOO-YFWIYJFLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells harboring Rluc2-beta-arrestin2 assessed as increase in beta-arrestin2 recruitment after 30 mins by BRET-based luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1287.57
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)cc1)NO
InChIKey: PABUBUHCFAQDCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 601.78, ALogP 6.3, HBA 9, HBD 5, PSA 131.51, QED 0.06
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ncnc3cc(N4CCOCC4)cnc23)CC1
InChIKey: KDKCALNNEHIURA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcription element assessed as reduction in MEF2 transcription by measuring luciferase signal after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.48, ALogP 3.78, HBA 7, HBD 0, PSA 80.68, QED 0.55
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccs2)cc1
InChIKey: OYQVVGFWCTZBLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.88, ALogP 7.05, HBA 5, HBD 2, PSA 75.36, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1ncn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.Cl.Cl
InChIKey: GRFBPSQUHXGFOO-VQRJTFEDSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of activated human coagulation factor VII using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 605.07, ALogP 6.44, HBA 7, HBD 3, PSA 127.24, QED 0.25
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: FZKOOFUVRBCBBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.48, ALogP 3.74, HBA 8, HBD 2, PSA 99, QED 0.44
Compound (SMILES): Cn1c(Nc2ccc(-c3ccc(C#N)cc3)cc2)cc(=O)n(O)c1=O
InChIKey: SCUFBHSLGMPHLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2ncnc2C(N)=N1
InChIKey: JFCUNFPTQJPQES-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor protein (APP695) assessed as amyloid beta42 level incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 390.38, ALogP 1.57, HBA 8, HBD 2, PSA 134.87, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: WXJMNOKWJJRHJY-KZAUDZKBSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1623.85
Compound (SMILES): O=C(NC(CCCCCSSCCO)C(=O)Nc1cccc2cccnc12)OCc1ccccc1
InChIKey: OMEMORTXMDILLA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 513.69, ALogP 5.4, HBA 7, HBD 3, PSA 100.55, QED 0.2
Compound (SMILES): Nc1nc2[nH]c(C3CCCC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: SSYDLAOTEQIPAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human TEV cleavage site-linked CCR5 expressed in human U2OS cells harboring beta-lactamase reporter gene assessed as inhibition of CCL3-induced beta-arrestin recruitment incubated for 30 mins followed by CCL3 stimulation and measured after 16 hrs by Tango assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 343.82, ALogP 2.9, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(SC)cc3)cc(C(=O)Nc3ccccc3)cc2OCCO)c1
InChIKey: TUVWXDAWMTZYAZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-ET1 from human placenta cell membrane ETA receptor expressed in Baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.68, ALogP 5.63, HBA 8, HBD 3, PSA 123.19, QED 0.18
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LHBFXZFDVLKQDE-GMLZCVKRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 2480.08
Compound (SMILES): COc1cc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCN(C)CC5)ccc34)C2)ccc1NS(C)(=O)=O
InChIKey: JYXFPWJRSZGEBC-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 540.64, ALogP 2.43, HBA 8, HBD 1, PSA 112.4, QED 0.49
Compound (SMILES): Cc1ccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1
InChIKey: ITDSKRBULWCGTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5-HT2AR expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 346.43, ALogP 4.77, HBA 3, HBD 3, PSA 61.19, QED 0.44
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)C(C)c2ccccc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OEVSLBZMZPFDRC-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 590.19, ALogP 7.26, HBA 5, HBD 3, PSA 84.22, QED 0.14
Compound (SMILES): Fc1cccc2c1C1=NCCN1C(=S)S2
InChIKey: JUBLKPGWZRDUPQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.31, ALogP 2.28, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QMOMBQFKZYVOOI-IJBDPECFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 498.62, ALogP 5.18, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): O=C(NCc1ccccc1N1CCOCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: HXQDRYQWCQHXRN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 476.61, ALogP 3.12, HBA 7, HBD 3, PSA 95.17, QED 0.32
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: MTUNWFCHOBAQCN-MRXNPFEDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 346.43, ALogP 4.56, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QAIHOBDHHLOTET-ROBVYAHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1666.91
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)CC2C)cc1
InChIKey: ZQKCHIRJVKTOHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: IPUKOWSQRNYJJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.63, ALogP 4.46, HBA 7, HBD 0, PSA 59.31, QED 0.31
Compound (SMILES): COc1ccc2c(c1O)CN1CCc3cc(O)c(O)cc3C1C2
InChIKey: WDZUKYLSGVBAHN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 313.35, ALogP 2.47, HBA 5, HBD 3, PSA 73.16, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNc1ccccc1
InChIKey: RMNSKKUFRXPOEG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 297.4, ALogP 3.88, HBA 3, HBD 3, PSA 67.15, QED 0.51
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: CNFBVUCODRZQOP-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 486.5, ALogP 6.9, HBA 4, HBD 1, PSA 59.29, QED 0.29
Compound (SMILES): CC(/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Cc1ccc(C(C)C)cc1
InChIKey: AIOSZHDLBCMUEO-FXDAFLNFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.55, ALogP 1.42, HBA 11, HBD 5, PSA 163.93, QED 0.24
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)NC[C@@H]3C[C@@H](SC(c4ccccc4)(c4ccccc4)c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
InChIKey: XSCZRVUQXBBTRO-MKNPRXRUSA-N
Target: 85/88 kDa calcium-independent phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60733
Assay: Inhibition of human recombinant calcium-independent PLA2 using PAPE as substrate assessed as reduction in 16:0 LPC formation after 30 mins in presence of equal molar mixture of PAPA/PAPC/PAPE/PAPG/PAPS/PLPC by HPLC-MS analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 849.98, ALogP 9.26, HBA 7, HBD 2, PSA 112.65, QED 0.07
Compound (SMILES): CC(C)(C)C(=O)N1CCCC1c1cccc(F)c1
InChIKey: KAKAXRVKJWUSTC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 249.33, ALogP 3.54, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(N)=S)C5)ncc3F)cc2n1C(C)C
InChIKey: DKTHMZUTCUNQAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 551.67, ALogP 4.33, HBA 8, HBD 2, PSA 101.02, QED 0.33
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(CC(=O)c3ccc(Br)cc3)nn2)cc1
InChIKey: UOIBJQFQKAAYDM-OCKHKDLRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 515.41, ALogP 3.99, HBA 8, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(Oc2ccccc2F)c(F)c1.Cl
InChIKey: ZFPYNPRVHLPRRX-PPHPATTJSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.31, ALogP 2.72, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CCN1CCC(c2cc3nc(N4CCCN(C)CC4)nc(NC4CCN(C)CC4)c3cc2OC)CC1
InChIKey: GWCXSYHLYREIAK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 495.72, ALogP 3.49, HBA 8, HBD 1, PSA 60, QED 0.65
Compound (SMILES): CNCCNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: YMHUMUWJNIVIFZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 484.54, ALogP 3.41, HBA 8, HBD 4, PSA 141.64, QED 0.28