lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1
InChIKey: ZXLRTUDCUYHDLP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.43, ALogP 3.93, HBA 6, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): COc1ncc(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: BOIHPGYPAGHAOJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.63, ALogP 3.25, HBA 5, HBD 1, PSA 81.18, QED 0.9
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2cccnc2)c1
InChIKey: RPEQXZNXLHPGNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4EBP1 peptide as substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 573.06, ALogP 4.57, HBA 9, HBD 2, PSA 117.63, QED 0.34
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@H](CCF)Cc2ccccc23)c(C)c1
InChIKey: HOKQBDPPXZGNCH-PSJAQFSKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.54, ALogP 5.53, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2c[nH]c3c(=O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc23)cc1
InChIKey: XOOFMNGTBDTYFA-JOCHJYFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 548.64, ALogP 3.56, HBA 8, HBD 2, PSA 137.87, QED 0.38
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](N[C@@H]3CCc4ccccc43)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: XCWYUKRBPHBJPR-VSKRKVRLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 440.54, ALogP 2.99, HBA 5, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1nnn[nH]1
InChIKey: CVVQPJUXZSJHRQ-FMQZQXMHSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 519.9, ALogP 4.51, HBA 8, HBD 1, PSA 109.66, QED 0.39
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)nc1Nc1cccc(CO)c1
InChIKey: QSRMIMLJCHRBKE-OALUTQOASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.51, ALogP 3.19, HBA 8, HBD 3, PSA 89.44, QED 0.51
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1
InChIKey: PSUHZRYVUSVFCF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 495.83, ALogP 6.5, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MZNLOHVZBNMFKU-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 18.61 nM (pChEMBL 7.730000019073486)
Descriptors: MW 457.62, ALogP 3.63, HBA 5, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)c(Br)cn(Cc2ccc(F)cc2)c1=O
InChIKey: ASMJTPOFWQZVFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.41, ALogP 5.92, HBA 3, HBD 1, PSA 51.1, QED 0.45
Compound (SMILES): COC(=O)c1c(Nc2cccc(-c3ccc(C#N)cc3)c2)c2nccnc2n(O)c1=O
InChIKey: QIQYXARSLVLYEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 413.39, ALogP 3.1, HBA 9, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): CCN(Cc1ccccc1)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C
InChIKey: AUJYSYDAMOAXMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.48, ALogP 4.05, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: RVGPJTBZTIIHLM-ZGMPNJTMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 3684.42
Compound (SMILES): CCCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C
InChIKey: MJBHWOHMNNZETI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 368.56, ALogP 7.07, HBA 2, HBD 1, PSA 29.46, QED 0.45
Compound (SMILES): Cc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCN(c4cc(C)nc5ncnn45)CC3)n2)cc1
InChIKey: NHPROEHKJVDCPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 561.58, ALogP 4.76, HBA 11, HBD 2, PSA 112.29, QED 0.3
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3nn[nH]n3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: QDOKVLKQKZPGPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 378.83, ALogP 3.24, HBA 7, HBD 1, PSA 88.41, QED 0.58
Compound (SMILES): NC1CCCC(C(=O)Nc2ccc3[nH]nc(Nc4cccc5cccnc45)c3c2)C1
InChIKey: NMQKWQSHBDMICR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 400.49, ALogP 4.31, HBA 5, HBD 4, PSA 108.72, QED 0.41
Compound (SMILES): O=C(c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cn(Cc2ccccc2[N+](=O)[O-])nn1
InChIKey: SUHUMRMWVRKMPL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 434.37, ALogP 2.01, HBA 11, HBD 0, PSA 164.77, QED 0.23
Compound (SMILES): Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCN)c2c1
InChIKey: MAEZLZJVRSSWHN-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.52, ALogP 2.71, HBA 6, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): c1cnc2c(n1)Nc1cc(CN3CCCCC3)ccc1S2
InChIKey: WWRHILXBHOPSDB-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 298.42, ALogP 3.67, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccccc2)cc1
InChIKey: ZGTAYOMAARHFLW-MHWRWJLKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 2781 nM (pChEMBL 5.559999942779541)
Descriptors: MW 255.35, ALogP 2.52, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1cc2cc(C(C)C)c(O)c(O)c2c(C=O)c1O
InChIKey: KCXHDKMLQFEYLA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 504.54, ALogP 6.07, HBA 8, HBD 6, PSA 155.52, QED 0.14
Compound (SMILES): Clc1cncc(-c2ccc3cn[nH]c3c2)c1
InChIKey: WYIDXDICKURZKF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 229.67, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCC(C)C)cc3)nc2N1c1ccn(C)n1
InChIKey: KRFAHCVCYDZSOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.61, ALogP 2.78, HBA 9, HBD 2, PSA 125.35, QED 0.49
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2/N=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: PNJWRAGQLDQPNE-ZCTHSVRISA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 541.61, ALogP 5.63, HBA 10, HBD 1, PSA 99.56, QED 0.26
Compound (SMILES): OC(Cn1ccnc1)c1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: BLSSFSDCOMRPNL-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 373.25, ALogP 3.96, HBA 4, HBD 1, PSA 47.28, QED 0.71
Compound (SMILES): COc1cc(F)ccc1S(=O)(=O)NCCNc1nc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: UINFZOQXICYYOV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 3.97, HBA 6, HBD 2, PSA 93.21, QED 0.38
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4cccs4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: BAKNNVBCFIJGLN-HWYOKYKHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 531.03, ALogP 3.33, HBA 8, HBD 4, PSA 120.61, QED 0.26
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(I)cc1)[C@@H]1CO1
InChIKey: KKHSFVXVVQHHPI-UWVGGRQHSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 318.11, ALogP 1.93, HBA 2, HBD 1, PSA 49.83, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)c3ncccc3n2)cc1
InChIKey: WHRFKGNXKZXBOG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 1 to 16 mins by agarose gel electrophoresis
Measurement: IC50 = 50930 nM (pChEMBL 4.289999961853027)
Descriptors: MW 418.34, ALogP 7, HBA 2, HBD 0, PSA 25.78, QED 0.33
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1)c1ccccc1
InChIKey: HMZRSZQIXPNKJY-DQSJHHFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 535.6, ALogP 4.27, HBA 6, HBD 3, PSA 106.77, QED 0.26
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(c1ccccc1C(F)(F)F)C(=O)N2
InChIKey: LVSFGYMFPOSNPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 388.35, ALogP 5.05, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): Cc1oc2c(c1C(=O)OCC(O)CO)C(=O)c1ncccc1C2=O
InChIKey: VYDOWTGEDPJUAU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.28, ALogP 0.27, HBA 8, HBD 2, PSA 126.93, QED 0.65
Compound (SMILES): CC(C)c1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: MZOWKBSAYUJCKQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 526.04, ALogP 7.97, HBA 5, HBD 3, PSA 92.08, QED 0.19
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(=O)OC
InChIKey: REOYIWOYPMJBTH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 370.41, ALogP 2.47, HBA 8, HBD 1, PSA 109.33, QED 0.66
Compound (SMILES): O=C1NC(=S)NC(=O)C1=C/C=C/c1ccco1
InChIKey: FZPZMDRQJKKBQQ-HNQUOIGGSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of FAM-conjugated ssDNA binding to His-tagged wild type RAD52 (unknown origin) expressed in Rosetta2(DE3)/pLysS cells measured after 30 mins by fluorescence polarization assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 248.26, ALogP 0.75, HBA 4, HBD 2, PSA 71.34, QED 0.46
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIKey: WBCPXFXDUDFTJI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 23060 nM (pChEMBL 4.639999866485596)
Descriptors: MW 360.39, ALogP 1.67, HBA 4, HBD 1, PSA 94.99, QED 0.89
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIKey: XCCVBCVDYCSGRA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins
Measurement: IC50 = 16599 nM (pChEMBL 4.78000020980835)
Descriptors: MW 281.34, ALogP 2.6, HBA 4, HBD 2, PSA 84.27, QED 0.49
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(-c6cnco6)cc5)c4)s3)ccc2C1=O
InChIKey: MXVWPRVNVCRAJU-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 528.62, ALogP 5.52, HBA 7, HBD 1, PSA 105.4, QED 0.31
Compound (SMILES): O=C(NC1CCN(Cc2c[nH]c3ccccc23)CC1)c1ccccc1
InChIKey: COHKYVJQKVWPFK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 3.56, HBA 2, HBD 2, PSA 48.13, QED 0.77
Compound (SMILES): CCCCN(Cc1ccc(N(O)C=O)cc1)C(=O)Nc1ccccc1
InChIKey: YYIKCNDRTKYPTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.41, ALogP 3.87, HBA 3, HBD 2, PSA 72.88, QED 0.43
Compound (SMILES): Cc1cc(C)n2nc(-c3ccn4cc(-c5nccs5)nc4n3)nc2n1
InChIKey: ZYCQDAAMBJOOGC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 348.4, ALogP 2.57, HBA 9, HBD 0, PSA 86.16, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCCC1=O)CC2)c1ccccc1
InChIKey: LRNXJAKOQFCAJB-ZIADKAODSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 536.59, ALogP 3.92, HBA 6, HBD 2, PSA 108.05, QED 0.37
Compound (SMILES): COC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc(Cl)cc2)c1=O
InChIKey: RDWWMTCQDVUYLS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 505.01, ALogP 5.64, HBA 5, HBD 1, PSA 77.4, QED 0.46
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(C3CC3)c2)c2ccccc21
InChIKey: WFCYLOZOPKWIHK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 362.39, ALogP 4.13, HBA 4, HBD 2, PSA 88.4, QED 0.73
Compound (SMILES): Oc1ccccc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: XRAMARWSOYLXKK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 307.33, ALogP 3.92, HBA 3, HBD 2, PSA 53.84, QED 0.6
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIKey: NILPISAXGNKXKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 486.52, ALogP 6.03, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UFADTRHDOMHECY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.5, ALogP 3.97, HBA 2, HBD 3, PSA 63.92, QED 0.49
Compound (SMILES): c1cc2cc3c(cc2c([C@H]2Oc4ccc5c(c4O2)OCO5)n1)OCO3
InChIKey: SEUMLOBCHYNRSX-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 337.29, ALogP 3.16, HBA 7, HBD 0, PSA 68.27, QED 0.68
Compound (SMILES): CC(C)C(=O)N1CCC2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12
InChIKey: ORVQMWQPEDNTQA-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.47, ALogP 4.24, HBA 5, HBD 1, PSA 78.67, QED 0.46
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4ccc(C)o4)sc3n2)c1
InChIKey: XWYPEXLMRBPAJM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 367.43, ALogP 3.86, HBA 8, HBD 2, PSA 99.09, QED 0.55
Compound (SMILES): CC(Oc1ccnc(Nc2cnn(C3CCN(C)CC3)c2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: PPOIVEWMVYQQQG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 613.08, ALogP 7.03, HBA 7, HBD 2, PSA 84.31, QED 0.21
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2(CCN(C(=O)C3CC3)CC2)C1
InChIKey: DZHLUKAKWQNXMK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 100.1 nM (pChEMBL 7)
Descriptors: MW 474.54, ALogP 3.13, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4c(F)cccc34)c12
InChIKey: PTAWSJAUFYLDCG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 471.5, ALogP 5.47, HBA 8, HBD 2, PSA 106.68, QED 0.35
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)CCO3
InChIKey: MMROHHNLNMDKIK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by LANCE assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 304.26, ALogP -0.09, HBA 6, HBD 3, PSA 117.86, QED 0.73
Compound (SMILES): C#CCNC1CCc2c(OCCOc3cccc(NC(=O)CCl)c3)cccc21
InChIKey: KHCNTJLQAGROMN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 398.89, ALogP 3.53, HBA 4, HBD 2, PSA 59.59, QED 0.39
Compound (SMILES): CN(c1ccccc1)c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1
InChIKey: NTOMMGWZEZPHSO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 344.41, ALogP 4.32, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): C#CCNC1CCc2c(OCc3ccc4ccccc4c3)cccc21
InChIKey: WKXWUAVDSONYMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 327.43, ALogP 4.63, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CCOc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: VKKFMVDGGXWHKG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.69, ALogP 3.15, HBA 6, HBD 1, PSA 81.18, QED 0.84
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)c1
InChIKey: YUVUIJZKPRPIAE-OYRHEFFESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 553.69, ALogP 3.4, HBA 9, HBD 1, PSA 106.12, QED 0.45
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: OUYHGAMIDVMMIS-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 326.42, ALogP 3.99, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc(Cl)cc3)C1=N2
InChIKey: DHAADFMSKONJNO-GOSISDBHSA-N
Target: Myosin-2 heavy chain (SINGLE PROTEIN), Dictyostelium discoideum
UniProt: P08799
Assay: Inhibition of Dictyostelium discoideum myosin 2 ATPase activity
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.78, ALogP 3.52, HBA 4, HBD 1, PSA 52.9, QED 0.87
Compound (SMILES): Cc1cnc(Nc2cccc(N3CCN(C)CC3)c2)nc1Nc1cccc(CO)c1
InChIKey: GNERVAJCTQXBQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 404.52, ALogP 3.52, HBA 7, HBD 3, PSA 76.55, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cccc(Cl)c1)c1ccc(F)cc1
InChIKey: FRJHGVFMXBSCOW-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 440.91, ALogP 4.08, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): O=CN1Cc2cc(F)cc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCCCC1
InChIKey: FQSLUXJXRWMBDT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta (unknown origin) assessed as decrease in phosphorylation of CREB at serine-129 in presence of ATP[gamma-33P] by filter binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 512.55, ALogP 2.78, HBA 7, HBD 1, PSA 91.95, QED 0.34
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)cc3)n(-c3ccccc3)c(=O)c12
InChIKey: CNWCEEOZKSRXPX-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.51, ALogP 3.71, HBA 9, HBD 3, PSA 123.36, QED 0.37
Compound (SMILES): CN1CCc2cc3c(cc2[C@H]1[C@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
InChIKey: IYGYMKDQCDOMRE-ROUUACIJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.36, ALogP 2.58, HBA 7, HBD 0, PSA 66.46, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(c1ccc(Cl)c(Cl)c1)C(=O)N2
InChIKey: DKSXVDLVDWGEBM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.24, ALogP 5.34, HBA 4, HBD 1, PSA 64.36, QED 0.64
Compound (SMILES): CCCCCCCCOC(=O)c1cc(C)c(O)c(C)c1
InChIKey: KGBMDYSVAKQKFF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 278.39, ALogP 4.53, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: VEKJQNCZEPLNJF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1134.75
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3[nH]cc(C(c4ccc(C)cc4)c4c[nH]c5ccc(C(=O)N/N=C/c6ccc(OC)c(O)c6I)cc45)c3c2)c(I)c1O
InChIKey: YUFVAYLZNVXQMU-ILMCGJENSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 972.58, ALogP 8.3, HBA 8, HBD 6, PSA 173.42, QED 0.04
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC(C)C3)cc2)Oc2ccc(O)cc21
InChIKey: ABKNJRSWPKAULO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 443.54, ALogP 5.49, HBA 5, HBD 2, PSA 62.16, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: NKGPNURNPPOXTJ-GUBAZUDTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at human TACR2 expressed in CHOK1 cells assessed as substance P-induced beta-arrestin recruitment pre-incubated for 30 mins before substance P stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 889.1, ALogP 3.3, HBA 10, HBD 2, PSA 192.04, QED 0.18
Compound (SMILES): Oc1ccccc1Nc1nccc(-c2c[nH]c3ccccc23)n1
InChIKey: DUVXFOSLZHSJPX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 using EAIYAAPFAKKK as substrate by ATP-Glo assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 302.34, ALogP 4.07, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): O=c1c(OCCCO)coc2cccc(CC3CCCCC3)c12
InChIKey: GGLOZCROSNIDHF-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 3.68, HBA 4, HBD 1, PSA 59.67, QED 0.83
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)Oc1sc2ccccc2c1Br
InChIKey: YYJHAFQQJASDAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 408.25, ALogP 4.02, HBA 4, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): COCCOCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIKey: NBFYVUOIDFVZCN-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.95, ALogP 2.55, HBA 9, HBD 0, PSA 101.13, QED 0.35
Compound (SMILES): O=C(O)[C@@H](CCc1ccccc1)[C@@H]1CS1
InChIKey: JKWUBDZESHMAKZ-QWRGUYRKSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 222.31, ALogP 2.44, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: UPVZTZZCLFTRRA-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.66, ALogP 3.37, HBA 8, HBD 2, PSA 131.11, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DEHZDKYRUUQLNI-YTAGXALCSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1123.33
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(NN4CCN(C)CC4)c3)c2)cc1
InChIKey: ZXJVFJFMSDXHJO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.03, HBA 6, HBD 2, PSA 69.73, QED 0.53
Compound (SMILES): CC(C)N1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC1
InChIKey: ROBXVLLXALFNSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.94, ALogP 4.16, HBA 6, HBD 2, PSA 72.97, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
InChIKey: QVLTZDXCCQBDLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 389.91, ALogP 1.84, HBA 5, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1
InChIKey: NWVUYWNPEZVRNH-KRWDZBQOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): CN1CCN(c2ncnc3oc(-c4ccccc4Cl)nc23)CC1
InChIKey: BZAYQYZZUZPCIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 329.79, ALogP 2.69, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): Nc1oncc1-c1cccs1
InChIKey: GENKXRSVEXRSSI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 166.21, ALogP 1.99, HBA 4, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@H]2CO)cc1F
InChIKey: CIYOJHWZOLYRDY-SJCJKPOMSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.3, ALogP 3.06, HBA 5, HBD 1, PSA 90.63, QED 0.76
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Br)c2C(O)C1(F)F
InChIKey: QDJHBOPWDGYCGJ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 443.62, ALogP 4.45, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): CC(C)(C)[Si](C)(C)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@@H]21)CO3
InChIKey: XSXSHQWMZJSEDQ-QRJNCORLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 592.97
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C(C)=O)cc1OC.[Br-]
InChIKey: CTOQLMIPRDKFIH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 143.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.93, ALogP 4.71, HBA 4, HBD 0, PSA 56.48, QED 0.36
Compound (SMILES): COC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: CYPSWGZDHGLHQI-MHWRWJLKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 293.39, ALogP 1.74, HBA 4, HBD 2, PSA 76.71, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: RJDMKEUKPUTKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.23, ALogP 2.57, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCC1)C(=O)O
InChIKey: RKVSHHVBUFXVQV-YUMQZZPRSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 231.25, ALogP 0.06, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)O2
InChIKey: LIWUKYBQZUOKDO-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in 293T cells by dual luciferase reporter gene assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 487.51, ALogP 6.04, HBA 7, HBD 0, PSA 104.97, QED 0.13
Compound (SMILES): CC[C@H]1Oc2c(Br)cc(Cl)cc2C2CC(C)=NN2C1=O
InChIKey: GMUBTUZIZDTPNF-PIJUOVFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 357.63, ALogP 3.92, HBA 3, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc(F)c3F)CC2)cc1
InChIKey: TYECQHFUCGPTEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 490.51, ALogP 3.76, HBA 5, HBD 1, PSA 78.53, QED 0.46