lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1c(/C=C/c2cc[n+](CCCCCCCCCCCCCCBr)cc2)cc2c3c1CCCN3CCC2.[Br-]
InChIKey: TXFSQKCQQRHBJC-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol as substrate preincubated for 2 mins followed by substrate addition by UV-Vis spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 568.66, ALogP 8.63, HBA 2, HBD 1, PSA 27.35, QED 0.12
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CC(C)(C)O)c4)c(=O)n3c2)c1
InChIKey: SSLOQDPUXHYZMP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 520.63, ALogP 3.48, HBA 10, HBD 2, PSA 106.15, QED 0.31
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](CNC(=O)N2CCc3c(cnn3-c3cccc(F)c3)C2)CC1
InChIKey: OBTBZYWFFKDQDI-SAABIXHNSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.53, ALogP 3.66, HBA 4, HBD 2, PSA 70.39, QED 0.8
Compound (SMILES): CCOC(=O)CCCCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: VXGUQUDZSAVRRZ-AZKGINQHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 493.56, ALogP 1.2, HBA 11, HBD 4, PSA 156.39, QED 0.24
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Cl)c1ccncc12.[Na+]
InChIKey: KSVMFLWJXJVKFG-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 257.68, ALogP 3.74, HBA 2, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CC(=O)NCCC1CCc2ccn3nc(C)cc3c21
InChIKey: LNOYRKHBFXIKQK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 257.34, ALogP 2.2, HBA 3, HBD 1, PSA 46.4, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCCCC5)cc4)nc23)c1
InChIKey: XSHDKMGTSFPWRK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 479.63, ALogP 5.46, HBA 7, HBD 2, PSA 87.22, QED 0.38
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: VMEPJWIYKUOMMA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.43, ALogP 4.18, HBA 4, HBD 2, PSA 84.08, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): CC(C)c1ccccc1-c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: PUCVVZGGGGDPMN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 11910 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.53, ALogP 6.27, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(N3CCCCC3)cc2)cc1
InChIKey: AYYUKIGWBHGOHP-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.62, ALogP 4.64, HBA 6, HBD 2, PSA 76.3, QED 0.54
Compound (SMILES): COc1ccncc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: FOPUJAYZVAFJTK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 492, ALogP 5.84, HBA 7, HBD 0, PSA 74.08, QED 0.36
Compound (SMILES): O=C(NC[C@H](F)CO)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: WJYZKQVRVCLZNH-INIZCTEOSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.44, ALogP 3.84, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4ccc(S(C)(=O)=O)cc4)c3n2)cc1
InChIKey: VNJSERLEIJDSJV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 666.63, ALogP 6.68, HBA 9, HBD 1, PSA 106.42, QED 0.16
Compound (SMILES): CC(=O)N1C(=O)[C@@]2(N[C@@H](C(F)(F)F)[C@H](c3ccccc3)[C@H]2c2onc(C)c2[N+](=O)[O-])c2ccccc21
InChIKey: RRZQMGDHYHDPLE-NNTZPNAXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.43, ALogP 4.08, HBA 7, HBD 1, PSA 118.58, QED 0.43
Compound (SMILES): C[C@@H](C[C@@]1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(F)c2)[C@@H](C)C1
InChIKey: RKYYWBHSYPIJKC-BYVOGVQKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fluorescent substrate using as TBIS-1 substrate incubated for 180 mins by biochemical assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.46, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.71
Compound (SMILES): CCC(c1nc2ccccc2c(=O)n1CCCOC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: PBCKVMDZSYFPKQ-MCPYQZEQSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.51, ALogP 2.57, HBA 6, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): Cc1nc(-c2ccccc2Cl)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: HKKOAMCNCAFTOP-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 518.96, ALogP 4.43, HBA 6, HBD 4, PSA 133.55, QED 0.25
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc4cn[nH]c4c3)nc12
InChIKey: GRIJQLQVZRHMRU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 91.47 nM (pChEMBL 7.039999961853027)
Descriptors: MW 636.74, ALogP 4.18, HBA 10, HBD 2, PSA 146.71, QED 0.27
Compound (SMILES): COc1ccc(C23CC(C(=O)N[C@H]4C[C@@H](N=C=S)C4)(C2)C3)cc1
InChIKey: OALVNXHNYKJXTH-MWABVPJASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of Test Compounds NAAA Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid, was developed. For three point concentration inhibition assays with hNAAA the following procedure was used. Purified activated NAAA (final concentration of 0.25 μg/mL) was incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples were allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction was allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity was calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.44, ALogP 2.87, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): COc1ccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)cc1
InChIKey: BDNMPWCUSCLGMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 392.48, ALogP 3.98, HBA 7, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3OC)n2)cc1
InChIKey: MZKCTWNUCVKGCB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 417.39, ALogP 4.35, HBA 6, HBD 3, PSA 88.17, QED 0.55
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](c3ccccc3)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: YHTSWHGYTYDEJJ-GRSOWLQASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.5, ALogP 4.95, HBA 6, HBD 2, PSA 110.3, QED 0.33
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(OC)c1OC)CC2
InChIKey: BGFGEEWUHSNXQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.55, ALogP 3.91, HBA 6, HBD 2, PSA 80.26, QED 0.53
Compound (SMILES): Cc1nc([C@@H](CN)NC(=O)NC(=O)c2ccc(Cl)cc2)sc1CO
InChIKey: DSYKMDFICKXSSE-LLVKDONJSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 368.85, ALogP 1.74, HBA 6, HBD 4, PSA 117.34, QED 0.64
Compound (SMILES): O=C(O)c1cc(F)cc(COc2ccc(Cl)cc2Cl)c1
InChIKey: GFYCUFCNGQBOBR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 315.13, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ncnc2c1
InChIKey: ALQHJWDDNRWEMA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 467.45, ALogP 6.15, HBA 5, HBD 2, PSA 79.38, QED 0.37
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: QAJPGPJUFIXPGH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 461.01, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CC(C)CNC(=O)CCCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIKey: XJDUVHOVMDVTBE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 7322.2 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.53, ALogP 3.65, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NC(C)=O)OCCCCCCCCCCCCCC.Cl
InChIKey: LXNYLOWTXJFIKY-NSWCCMNESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 654.08, ALogP 9.54, HBA 5, HBD 3, PSA 102.68, QED 0.06
Compound (SMILES): O=S(=O)(NC1CCCCC1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: ZLQJGWLCGQCGOM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.45, ALogP 3.98, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(O)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: CGKGFXLBGZLTOO-BNZUBNTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 578.75, ALogP 6.41, HBA 6, HBD 2, PSA 63.19, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(C=O)CC2
InChIKey: KJLYODHJNMBXRK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 350.42, ALogP 3.48, HBA 3, HBD 1, PSA 54.56, QED 0.72
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)CCC2
InChIKey: OJFGNESHNMETMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.48, ALogP 3.36, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)[C@H]1[C@@H]2CN(C(=O)C3CCCC3)C[C@@H]21
InChIKey: WWNOWOWILQUYCR-WNRNVDISSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.51, ALogP 1.32, HBA 6, HBD 1, PSA 82.84, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SYLAJQCCYBRDRH-NDGSDGMXSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1523.78
Compound (SMILES): Cc1c(Cc2ncccn2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIKey: JLJCJTJAAXNPEY-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.77, ALogP 1.8, HBA 7, HBD 1, PSA 95.4, QED 0.74
Compound (SMILES): COC[C@H](c1cnn2cc([C@@H](NC(=O)c3conc3C3CC3)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIKey: FWPJGSPAOYAOTA-QTEQDKRBSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HT-29 cells assessed as neutralization measured after 48 hrs by ELISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 611.57, ALogP 4.53, HBA 8, HBD 2, PSA 126.89, QED 0.34
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CNC(C)=O)c2)nc2[nH]cc(F)c12
InChIKey: YPSBMYWBYCWLCQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.47, ALogP 3.58, HBA 6, HBD 5, PSA 123.83, QED 0.3
Compound (SMILES): COc1ccc(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: XQAAHNAFJONDOV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.52, ALogP 4.02, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): COc1cccc2cc(S(N)(=O)=O)c(=O)oc12
InChIKey: FAYOQNPFCPWXBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 258.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 255.25, ALogP 0.45, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(F)(F)CC2
InChIKey: AKKXXNRVRUOVDT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 518.57, ALogP 3.7, HBA 9, HBD 1, PSA 84.11, QED 0.39
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)[nH]c23)C1
InChIKey: QWYZRLBVQXCHGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.49, ALogP 3.7, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1
InChIKey: BBFUAFQFQUCONY-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 secretion: Jurkat T cells were seeded at a density of 0.5 to 1 million cells per well in RPMI medium. Test compounds from this invention were added to the cells at different concentrations. This was followed by the addition of PHA, a T cell mitogen after 10 minutes.The cells were then incubated for 20 to 24 hours in a CO2 incubator at 37° C. After incubation with the compounds, cells were centrifuged, collected the supernatant and processed for ELISA to quantitate the amount of IL-2 secreted. A commercial ELISA kit (R&D Systems, Inc. Minneapolis, Minn., USA) was used to estimate the IL-2 concentrations. Amount of IL-2 secreted by cells stimulated with PHA was considered as a 100% maximal signal and the decrease in amount of IL-2 secreted by cells treated with the test compounds was expressed as percent inhibition of the maximal signal. The dose response data was analyzed using 4-parametric sigmoidal dose response (variable slope) curve-fit.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 435.43, ALogP 4.67, HBA 5, HBD 1, PSA 80.65, QED 0.65
Compound (SMILES): CC(C)C(NC(=O)Cn1cccc(NC(=O)Oc2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QCRLFRZMKZDITK-UHFFFAOYSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant ctHtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate pretreated for 10 min followed by substrate addition and measured after 30 minutes
Measurement: IC50 = 28980 nM (pChEMBL 4.539999961853027)
Descriptors: MW 575.56, ALogP 5.91, HBA 8, HBD 2, PSA 124.96, QED 0.21
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCCc2ccccc2)[C@H]1NC(C)=O
InChIKey: TWHBJZAVBVBZJE-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 2462 nM (pChEMBL 5.610000133514404)
Descriptors: MW 446.55, ALogP 1.89, HBA 5, HBD 5, PSA 128.79, QED 0.26
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Oc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIKey: JBKRCELRSYTFCJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 461.42, ALogP 4.45, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: SOTGASJAMHPBSM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 391.19, ALogP 2.51, HBA 7, HBD 1, PSA 107.88, QED 0.53
Compound (SMILES): O=C(O)c1cccc(COc2cccc(C(F)(F)F)c2)c1
InChIKey: ADVJJRZKKHMFQQ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccc(F)cc23)c1[N+](=O)[O-]
InChIKey: KFAZKDQUMWYVLJ-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 476.39, ALogP 4.28, HBA 6, HBD 2, PSA 110.3, QED 0.33
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]cnc4c3N(C)C2=O)c1F
InChIKey: TZMMPGOEQVZVGB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.34, ALogP 2.83, HBA 5, HBD 1, PSA 83.58, QED 0.76
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CCC(c3ccccn3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: ATBDLSRTTBGEPS-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 478.55, ALogP 3.32, HBA 8, HBD 1, PSA 106.78, QED 0.53
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)C2
InChIKey: RFNSMFOUHVZBMK-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 342.71, ALogP 2.82, HBA 4, HBD 1, PSA 72.11, QED 0.85
Compound (SMILES): C[n+]1ccc2c(c1)c1cc(F)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.[I-]
InChIKey: UFUNJAXKRQLFJP-UHFFFAOYSA-M
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibroblast cells assessed as inhibition of L-glutamate-induced excitotoxicity by measuring LDH activity by cell based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.55, ALogP 5.98, HBA 3, HBD 0, PSA 29.12, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: KQXLDCJHTCXEGO-GFMRDNFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 7383 nM (pChEMBL 5.130000114440918)
Descriptors: MW 508.42, ALogP 3.39, HBA 6, HBD 2, PSA 118.69, QED 0.37
Compound (SMILES): COc1ccccc1C1CC1CNCC[C@H]1CC[C@H](NC(=O)N2CCCC2)CC1
InChIKey: LFZXCNYEMUTWJM-JUWDIMJDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2188 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.58, ALogP 4.14, HBA 3, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: XMMMCYBZGARUKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.87, ALogP 4.98, HBA 5, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)CCC(=O)C(C)(C)O
InChIKey: AZTJKUJCRZDRDY-LPSKSUNQSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 422.95, ALogP 5.21, HBA 5, HBD 3, PSA 94.83, QED 0.36
Compound (SMILES): Cc1ccn(-c2ccc(N3CCN(CCCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: JIQDQLNNYZEFOF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 479.63, ALogP 5.03, HBA 5, HBD 1, PSA 68.06, QED 0.36
Compound (SMILES): Cc1cc(C)c2c(c1)C(C(=O)NC(C)(C)C)(N1CCCC1=O)C(=O)N2
InChIKey: WRZCDFRSNIHXIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.43, ALogP 1.99, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)nc2[nH]cc(F)c12)S(C)(=O)=O
InChIKey: KTQYJJSABQNZTF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 526.6, ALogP 3.08, HBA 9, HBD 3, PSA 128.37, QED 0.32
Compound (SMILES): CCc1cccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDHLOPRLDZOQMK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by QPatch automated patch clamp system
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.51, ALogP 3.83, HBA 5, HBD 3, PSA 121.38, QED 0.34
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1cccc2ccccc12
InChIKey: KRQXKBCGIDSYOC-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.4, ALogP 2.82, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2CCc2ccc(F)cc2)c(Cl)c1
InChIKey: RZUXVOBYZYAKSC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR (unknown origin)
Measurement: EC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 678.98, ALogP 10.1, HBA 6, HBD 1, PSA 90.38, QED 0.16
Compound (SMILES): Cc1cc(CNC(=O)c2cc3c(Cl)nc(Cl)cc3[nH]2)ncc1-c1cn(C)nc1C
InChIKey: RAAZRTAWLIDXSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.31, ALogP 4.21, HBA 5, HBD 2, PSA 88.49, QED 0.48
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3c(Cl)cccc3Cl)cc2)c1
InChIKey: ORPVMUZHOAROPJ-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 640.52, ALogP 7.57, HBA 5, HBD 3, PSA 119.75, QED 0.14
Compound (SMILES): Cn1c(=O)[nH]c2c(Cl)cc3c(c21)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(N2CCc4ncccc4NC2=O)CC1)C3
InChIKey: QWPZSNVDWWDYQS-KRWDZBQOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 634.06, ALogP 3.45, HBA 6, HBD 2, PSA 123.64, QED 0.46
Compound (SMILES): CC(C)C(C(=O)NCCO)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: BZSLZGVIENVTDJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 382.44, ALogP 3.18, HBA 3, HBD 3, PSA 82.19, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: WNYZMUAMUDIOAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 488.53, ALogP 0.56, HBA 11, HBD 1, PSA 158.66, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(CN2c3ccccc3Sc3ccccc32)nc1
InChIKey: UPDYWCFRHLPBHZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.47, ALogP 4.63, HBA 4, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(CC(F)(F)CN)CC3)c2[nH]c1=O
InChIKey: CSLBGKLETZVQLB-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human partial length TAF1 bromodomain 2 (D1521 to D1656 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.5, ALogP 2.51, HBA 6, HBD 3, PSA 96.27, QED 0.65
Compound (SMILES): CCOc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: GMIKCMWFQLESAU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 12.91 nM (pChEMBL 7.889999866485596)
Descriptors: MW 333.47, ALogP 3.42, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): Cn1ncc2cc(-c3cnc4sccc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: PGFSIAXXWKWQGN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 417.54, ALogP 3.96, HBA 6, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(SC)[nH]c3-c3ccc(F)cc3)cc2)ccn1
InChIKey: KDOZAEJOEQUVJX-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of HIPK4 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.52, ALogP 4.74, HBA 6, HBD 3, PSA 109, QED 0.33
Compound (SMILES): CCN(c1ccc(C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: DAKDMEGAKNIPPP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 1409.09 nM (pChEMBL 5.849999904632568)
Descriptors: MW 632.78, ALogP 6.37, HBA 6, HBD 3, PSA 133.24, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(OC)c2)cc1
InChIKey: BNGZYPDWYZYMSS-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 584.74, ALogP 3.78, HBA 7, HBD 3, PSA 125.4, QED 0.25
Compound (SMILES): Cn1ccc(-n2nc(CCC(=O)O)cc2-c2cc(Cl)cc(Cl)c2)n1
InChIKey: LAWBOFSGWMPKIF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.22, ALogP 3.6, HBA 5, HBD 1, PSA 72.94, QED 0.75
Compound (SMILES): C=CCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: LPSFBHDXKYGKNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.48, ALogP 6.23, HBA 6, HBD 1, PSA 88.63, QED 0.33
Compound (SMILES): Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccccn2)s1
InChIKey: ZXXPGEIURRRWLM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of full length human PXR expressed in human HepG2 cells co-expressing luciferase of CYP3A4 promoter transcription assessed as increase of luciferase activity preincubated for 24 hrs followed by addition of luciferase substrate and measured by hPXR Gene reporter assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.57, ALogP 6.1, HBA 6, HBD 1, PSA 68.01, QED 0.32
Compound (SMILES): Brc1ccc(Nc2nsc3ccccc23)cc1
InChIKey: IOMUYMCNZOLURH-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha (unknown origin) expressed in 786-O cells measured after 24 hrs by HRE based luciferase reporter gene assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 305.2, ALogP 4.8, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(-c3ccc(F)cc3)c2)C(=O)NC1=O
InChIKey: LMCBXWNZANUTKO-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.4, ALogP 3.98, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: FASQUNDFXUVKLF-BDAOQKFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1775.3
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCCCC3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: WCNYRSTVDINPLE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 720.36, ALogP 7.81, HBA 7, HBD 2, PSA 89.86, QED 0.11
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: MNBKLGOJIXFSTI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(S(=O)(=O)NC)c5)c4n3)cc2)CC1
InChIKey: DNTSGZHVTREICV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.67, ALogP 4.15, HBA 8, HBD 2, PSA 90.46, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](C)n2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: QOIGFEZYUSGPKL-CQSZACIVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 510.4, ALogP 2.97, HBA 7, HBD 2, PSA 123.05, QED 0.48
Compound (SMILES): CN1CCc2c(COc3ccc(C(F)(F)F)cc3Cl)cccc2C1=O
InChIKey: GVGQKEYGBLZCFF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.77, ALogP 4.57, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1c(CCN2CC3(CCN(c4nccn5ccnc45)CC3)NC2=O)c(=O)oc2cc(O[C@H](C)c3ccccc3)ccc12
InChIKey: CXXFDRBIXJJLGT-HSZRJFAPSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 578.67, ALogP 4.89, HBA 8, HBD 1, PSA 105.21, QED 0.27
Compound (SMILES): COc1ccc(C(=O)NO)cc1C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: LDDPIMCSGNEEKP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.18, ALogP 3.37, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: LAOPQBHQNNSDKO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.26, ALogP 6.08, HBA 4, HBD 1, PSA 68.01, QED 0.38
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: XYDHRZBPYVJHCM-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 3.12, HBA 7, HBD 2, PSA 102.6, QED 0.53
Compound (SMILES): CN(CCN)Cc1coc2cc(-c3cccc([N+](=O)[O-])c3)c(-c3ccc(C#N)cc3)cc12
InChIKey: RDAQOBSEZWCTMJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426.48, ALogP 4.94, HBA 6, HBD 1, PSA 109.33, QED 0.33
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)C3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: CERWNASMWXBCGT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 722.33, ALogP 6.39, HBA 8, HBD 3, PSA 110.09, QED 0.11