lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N)ccc1-c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c(=O)c12
InChIKey: WUROOTMWWUJUGM-YVEFUNNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 424.51, ALogP 0.94, HBA 9, HBD 3, PSA 140.97, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)[C@@H](N)/C=C\C[C@H](C)OC2=O
InChIKey: OREQLGSRSGABHU-OPEBIDFYSA-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 399.44, ALogP 2.29, HBA 7, HBD 4, PSA 122.24, QED 0.43
Compound (SMILES): Cc1nn([C@@H]2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: KQQXPTRMUYKUIC-RDTXWAMCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Binding affinity to mouse Nav1.7 by radioligand binding assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.46, ALogP 5.02, HBA 6, HBD 1, PSA 84.3, QED 0.48
Compound (SMILES): Cc1noc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)n1
InChIKey: YAUHNHHZTUQHGK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): C[C@@H](Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: QMJILXLIXCRYEW-GFCCVEGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged recombinant human full length PI3K p110alpha/p85alpha expressed in baculovirus expression system using lipid substrate incubated for 60 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.92, ALogP 3.32, HBA 8, HBD 2, PSA 137.36, QED 0.62
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIKey: REYHMYNPLCVYJN-KLJDGLGGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 730.1, ALogP 4.13, HBA 6, HBD 7, PSA 206.79, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NCCCN3CCOCC3)c(Cl)c2=O)cc1
InChIKey: WZJZIBRDDMOSNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of membrane bound human CA 9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 427.91, ALogP 0.67, HBA 8, HBD 2, PSA 119.55, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1C(F)(F)F
InChIKey: PPPSSNCDQJCEMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WLABZURLLBOYLC-ZZEPUEFGSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3797.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
InChIKey: HPDANLKDLANWSG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 534.43, ALogP 3.97, HBA 7, HBD 6, PSA 181.97, QED 0.19
Compound (SMILES): Cc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12.Cl
InChIKey: NGGMVVFXCYBTPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 402.48, ALogP 4.31, HBA 5, HBD 2, PSA 93.77, QED 0.47
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: ZMRVCKZRHNGXFE-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.83, ALogP 4.02, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cl.Cl.O=c1c2cc(Cl)ccc2oc2ccc(CN3CCN(CCOCCO)CC3)cc12
InChIKey: RSWCRQQSEYRTAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I](+/-)DOI from recombinant human 5-HT2B receptor after 60 mins by radiometric scintillation analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 416.91, ALogP 2.73, HBA 6, HBD 1, PSA 66.15, QED 0.47
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OC[C@H]3c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: PZMMURFIDMHRSQ-QHCPKHFHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.31
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(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)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(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)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: WXTCWCQTZBFIDX-BIRWCAQUSA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 3724.37
Compound (SMILES): COc1ccc(OC)c(N2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)c1
InChIKey: MGFCICXZUMXPGD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic activity at alpha1B adrenoceptor in Sprague-Dawley rat spleen assessed as inhibition of noradrenaline-induced contractions after 0.5 hrs in presence of alpha2/beta adrenoceptor blocker yohimbine, propranolol by Schild plot analysis
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 461.56, ALogP 3.9, HBA 6, HBD 2, PSA 70.19, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc([N+](=O)[O-])cn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: AJRJPPKWTNOSMI-YRWRXJCHSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.47, ALogP -0.32, HBA 14, HBD 3, PSA 224.5, QED 0.28
Compound (SMILES): C#CCSc1nc(Sc2nc(C)cs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: VNEWXPWHIORCIM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.6, ALogP 4.68, HBA 10, HBD 0, PSA 90.15, QED 0.2
Compound (SMILES): Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: KPCWWZLBHGSXPW-JKSUJKDBSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 318.28, ALogP 1.49, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): O=C(O)C[C@@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)nn1)c1cccc(Cl)c1
InChIKey: YSHCUQUSNSOANU-LJQANCHMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): COc1ccccc1OCCNCC1(c2ccccc2)COCCO1
InChIKey: JXXIGHWKBHOCHF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1B adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.42, ALogP 2.61, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC2=NC(=O)/C(=C\c3ccc(F)cc3)S2)cc1
InChIKey: WXSHWRASYLRDIY-NTEUORMPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 393.42, ALogP 2.49, HBA 6, HBD 2, PSA 110.85, QED 0.77
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(Cl)cc4)cn3)CC2)n1
InChIKey: NIDYSIZVBGHFRF-XJKSGUPXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as inhibition of 2HG production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 442.88, ALogP 4.1, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccccc1Br
InChIKey: ANPIQKCKVWGLBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins under dark condition by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.02, ALogP 5.01, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C#N)C[C@H]21
InChIKey: CFDRQUYOOKQSFL-GDIGMMSISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 433.87, ALogP 3.82, HBA 6, HBD 2, PSA 104.16, QED 0.77
Compound (SMILES): COc1cc(N2CCCC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: BAKDYDIANXRUHQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) cytoplasmic domain L1196M mutant expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 466.93, ALogP 4.71, HBA 7, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): CC(C)Sc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: QYDKZZZPZVYXKY-XHNCKOQMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.47, ALogP -0.22, HBA 11, HBD 3, PSA 168.47, QED 0.55
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIKey: URKWLGHFPAVSNU-ZBTBYCKDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type EZ-Link Sulfo-NHS-LC-Biotin labeled human STING (139 to 379 residues) by FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 806.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CCC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: KBHBYJJWABADGJ-ICQXYBJGSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 673.86, ALogP 4.44, HBA 7, HBD 4, PSA 191.68, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: YWTIZNJLNUJDKY-KHBQZPANSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 584.78, ALogP 3.11, HBA 6, HBD 4, PSA 147.46, QED 0.25
Compound (SMILES): CC(C)(C(=O)O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: IRWHAWAGSJVGCV-ZIAGYGMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 3.34, HBA 4, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): CC[C@H](C)C[C@H](C)C[C@H](CO)C[C@@H](C)/C=C(C)/C=C(C)/C=C/C=C/C(=O)N1CCCC(O)C1=O
InChIKey: ILIRNOFAKGDUJL-DINPGYPASA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Non-competitive inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using p-nitrophenyl phosphate as substrate incubated for 30 mins by Lineweaver-Burk blot analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.7, ALogP 5.6, HBA 4, HBD 2, PSA 77.84, QED 0.27
Compound (SMILES): NCc1cccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIKey: WEPGGNXWWVQUNN-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in presence of PRPP by TR-FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.56, ALogP 3.39, HBA 4, HBD 2, PSA 88.32, QED 0.48
Compound (SMILES): Cc1ccc2nc(N3CCC(NCC4CC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: IIVRURVOTPPDFG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.49, ALogP 3.87, HBA 6, HBD 1, PSA 67.08, QED 0.73
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)Nc3cc(Cl)ccc3F)[C@H]2C1
InChIKey: GHNFOWXDBIRISI-RNCFNFMXSA-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 308.74, ALogP 2.5, HBA 3, HBD 1, PSA 59.37, QED 0.81
Compound (SMILES): Nc1ccc(CNC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: WFJPCFXBNDWOKM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.38, ALogP 0.92, HBA 4, HBD 2, PSA 92.5, QED 0.64
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21
InChIKey: REKSFCCYDQMSIN-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of recombinant full length human GST-tagged CK1apha expressed in baculovirus using peptide as substrate after 3 hrs by kinase-glo luminescent assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.33, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): O=C(CCCCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
InChIKey: JFBFIAKBXZTFMF-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.88, ALogP 4.49, HBA 4, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: QIVQCXKNBIGZSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 335.37, ALogP 1.48, HBA 5, HBD 3, PSA 116.03, QED 0.65
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: GNBGSOPUQVPRAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.37, ALogP 1.93, HBA 7, HBD 0, PSA 119.18, QED 0.58
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2OCCF)CC3)nnc1-c1ccccc1
InChIKey: GZPSXBZOGITRGD-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 = 6379 nM (pChEMBL 5.199999809265137)
Descriptors: MW 523.72, ALogP 5.7, HBA 7, HBD 0, PSA 46.42, QED 0.25
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: SXLRFJOAYVJLSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 512.57, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccsc2)c1
InChIKey: XHQOFWMFUCKWSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.56, ALogP 5.93, HBA 3, HBD 1, PSA 22.27, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(F)c3)cc2-c2ccc3nsnc3c2)n1
InChIKey: UOIRIVMNHZLVFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 4.7, HBA 7, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(-c2noc(C3CC3)n2)c1
InChIKey: ARFNZMHKBPTBLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 265.29, ALogP 1.26, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): O=C(Oc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VUSGQLSFNQZSNK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.59, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIKey: VOBIQRPSYZNNBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 26181.83 nM (pChEMBL 4.579999923706055)
Descriptors: MW 321.42, ALogP 3.63, HBA 4, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)sc2c1ccc1ccccc12
InChIKey: DNYWFHXEMAGZGI-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.82, ALogP 5.74, HBA 2, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(F)cc2Cl)CC1
InChIKey: BZQYNPRVWNVUGR-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 417.6 nM (pChEMBL 6.380000114440918)
Descriptors: MW 277.77, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1
InChIKey: QNZLCVKKVKXZRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 440.61, ALogP 3.56, HBA 5, HBD 2, PSA 104.97, QED 0.48
Compound (SMILES): Cl.Fc1ccc(CN2CCCc3[nH]c4ccccc4c3C2)cc1
InChIKey: YPUKBBREUZVRIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 294.37, ALogP 4.26, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): COc1ccc(-c2coc3cc(OCCNC4CCCC4)ccc3c2=O)cc1
InChIKey: KHXPXAKXEQDVJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS cells incubated for 30 mins by beta-lactamase complementation technology
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.46, ALogP 4.38, HBA 5, HBD 1, PSA 60.7, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1cc(Cl)nc(SCC(=O)O)n1
InChIKey: GYJGAUOHVBBANG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Activation of human Gal4-fused RXRbeta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 309.78, ALogP 3.36, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)c2c1cccc2-c1cnn(C2CCNCC2)c1
InChIKey: ZIMLKZKPNALXKK-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60656
Assay: Inhibition of UGT1A9 in human liver microsomes assessed as reduction in mycophenolic acid glucuronidation by tandem mass spectrometry analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): Nc1nc2[nH]c(CCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CYOOKDIMCAPJGV-HNNXBMFYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 470.44, ALogP 0.09, HBA 7, HBD 6, PSA 211.57, QED 0.21
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)c1
InChIKey: XQTWIFXGUOETSQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR-1 (unknown origin) by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 508.33, ALogP 4.19, HBA 5, HBD 4, PSA 120.92, QED 0.39
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@H]1CCc2ccccc21
InChIKey: YXKZLVVRGCYFQA-VIFPVBQESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells stimulated with IFNgamma using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 259.27, ALogP 1.06, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc1C
InChIKey: IQQXSBWTAXVZMJ-NQANJDNISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 555.71, ALogP 2.64, HBA 7, HBD 6, PSA 139.48, QED 0.28
Compound (SMILES): CCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIKey: ACIARRDYJJFASA-GOSISDBHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 434.85, ALogP 4.76, HBA 4, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): CC(C)CCNc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: GAQCUASAYUHWBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.41, ALogP 3.56, HBA 4, HBD 2, PSA 72.42, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IDELUCHFZTYRPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK5/p25 expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)c2ccccc2)s1
InChIKey: LDTBGHMSKIBXGV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 254.34, ALogP 1.43, HBA 5, HBD 1, PSA 73.05, QED 0.9
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1
InChIKey: PLZNGFUUTCVSOM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-MGPQQGTHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 homodimer signaling pathway in human spiked CD34 +ve cells of whole blood assessed as reduction in EPO induced STAT5 phosphorylation preincubated for 45 mins followed by EPO addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 5655 nM (pChEMBL 5.25)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F
InChIKey: MFYLCAMJNGIULC-KCVUFLITSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble human CD73
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 580.83, ALogP 2.35, HBA 10, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2
InChIKey: BREBAPWKZBSKLD-ZVBGSRNCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 340.81, ALogP 4.32, HBA 4, HBD 1, PSA 70.18, QED 0.84
Compound (SMILES): N#CN1CC[C@H](NC(=O)c2cccc(-c3ccccc3)n2)C1
InChIKey: ALQDOFUKVWMNOO-AWEZNQCLSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.34, ALogP 2.03, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CC(C)Cc1cc2c(cc1Cl)OC[C@H](CC(N)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MRSXXYFEMRTFDC-HNNXBMFYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 457.91, ALogP 3.15, HBA 5, HBD 2, PSA 110.96, QED 0.72
Compound (SMILES): CCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2
InChIKey: RRQDXVLCGBXZKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 380.47, ALogP 3.37, HBA 5, HBD 1, PSA 78.13, QED 0.88
Compound (SMILES): O=C1C=C(c2cccc(Cl)c2)S(=O)(=O)c2c1ccc1ccccc21
InChIKey: MPLMSQAXEVRMQO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.81, ALogP 4.5, HBA 3, HBD 0, PSA 51.21, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: QXPXETJODPRMBJ-VWLOTQADSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.48, ALogP 7.81, HBA 3, HBD 1, PSA 32.7, QED 0.34
Compound (SMILES): NC[C@H](Oc1noc2ncc(-c3ccccc3Cl)cc12)c1ccccc1
InChIKey: VGOVVJRVKIMXAH-SFHVURJKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.82, ALogP 4.62, HBA 5, HBD 1, PSA 74.17, QED 0.56
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C[C@H]4C)cc(C(F)(F)F)c2)cn1
InChIKey: CMJJZRAAQMUAFH-MRXNPFEDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human full length recombinant His-tagged ABL1 expressed in baculovirus infected Sf9 insect cells using tyrosine 2 peptide as substrate preincubated for 1 hr measured after 2 hrs in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.51, ALogP 5.37, HBA 6, HBD 1, PSA 75.94, QED 0.41
Compound (SMILES): O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC1
InChIKey: PSTVSHJRDIVFDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 449.82, ALogP 5.06, HBA 5, HBD 1, PSA 85.08, QED 0.6
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: UPAOFJQATTTYHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.43, ALogP 3.9, HBA 4, HBD 1, PSA 57.8, QED 0.64
Compound (SMILES): Cc1cnccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1.Cl.Cl.Cl
InChIKey: VTHDMZORTAWWQZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.52, ALogP 2.99, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CQPBYZABXGBFMI-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 272.13, ALogP 2.65, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): COc1c(OCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: QHLZYKWHQKCZMD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B2 (152 to 487 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.62, ALogP 6.77, HBA 7, HBD 2, PSA 115.43, QED 0.16
Compound (SMILES): Nc1nc(N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DHSFMYUYIXNXST-QTMKEUKHSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 597.63, ALogP 2.62, HBA 13, HBD 5, PSA 182.39, QED 0.11
Compound (SMILES): O=C(c1cc(-c2cn[nH]c2)on1)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: NOQWHMKAQIBTLR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.38, ALogP 3.3, HBA 4, HBD 1, PSA 75.02, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCKWYZXHBHFLCF-GQPOTCEVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1809.07
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)c(Cl)c5)cc4)c12)CCC3
InChIKey: IHGGFXZNPMGOLE-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 485.9, ALogP 5.34, HBA 5, HBD 2, PSA 85.83, QED 0.41
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cc(OC)cc(OC)c3)n2-c2ccccc2OC)sc2c1CCC2
InChIKey: GJLLOKTZLWBJEY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 665.79, ALogP 5.07, HBA 12, HBD 2, PSA 142.9, QED 0.15
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: WOVBXQJRJYJAKS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.52, ALogP 2.24, HBA 6, HBD 0, PSA 70.16, QED 0.77
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12
InChIKey: JKTZYEZYGYEPJJ-KKIGFEGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at recombinant mouse mu opioid receptor expressed in CHO cell membrane assessed as [35]-GTPgammaS binding incubated for 1.5 hrs by scintillation counting method
Measurement: EC50 = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 485.58, ALogP 3.24, HBA 5, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: RRADCKRAPUCGTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 391.41, ALogP 3.73, HBA 6, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2
InChIKey: BXQQTWXKQSKEPM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 549.09, ALogP 5.95, HBA 5, HBD 1, PSA 63.03, QED 0.29
Compound (SMILES): CC(C)(O)CNC(=O)c1cnc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)cn1
InChIKey: OXXLQHLOEYHHJQ-RTBURBONSA-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 4 hrs followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.56, ALogP 3, HBA 7, HBD 4, PSA 149.96, QED 0.35
Compound (SMILES): CO[C@H]1CCN(c2cc(NC(=O)N3CCCc4cc(CN5CCOC5=O)c(C=O)nc43)ncc2C#N)C1
InChIKey: VBXRNJZMAMSALF-IBGZPJMESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.54, ALogP 2.32, HBA 9, HBD 1, PSA 140.99, QED 0.59
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: VTCQBZIYGBVVGY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA expressed in Escherichia coli using lactate as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.26, ALogP 3.84, HBA 4, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): CCCCCC[C@H](Sc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2s1)C(=O)O
InChIKey: GTNKAJJMCCFDIU-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.52, ALogP 6.92, HBA 6, HBD 2, PSA 96.36, QED 0.21