lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C(C(=O)Nc2ncnc3c2cnn3CCN2CCCCCC2)C1(C)C
InChIKey: YQYOFUSEEMIJTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.53, ALogP 3.32, HBA 6, HBD 1, PSA 75.94, QED 0.86
Compound (SMILES): CC(C)(C)Oc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1
InChIKey: DFBCVKFNUKKQJL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.89, ALogP 6.79, HBA 5, HBD 2, PSA 73.31, QED 0.38
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)c1
InChIKey: NLDPPNGLSHUYFG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.36, ALogP 4.92, HBA 7, HBD 2, PSA 99.41, QED 0.52
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1
InChIKey: DOXZBGAFRVXDBN-XMMPIXPASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as inhibition of pUC19 supercoiling after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.56, ALogP 4.09, HBA 4, HBD 1, PSA 73.2, QED 0.64
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(C)cn2)CC1
InChIKey: TZROJVAYIIQBIJ-MXVIHJGJSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.66, ALogP 4.31, HBA 8, HBD 3, PSA 80.33, QED 0.46
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2C[Se]C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: PRHUMKTXQVOLBS-MFVUMRCOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1206.23
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1
InChIKey: SJSCSHMEESHRQQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.33, ALogP 6.88, HBA 3, HBD 0, PSA 52.37, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)nc2)ccn1
InChIKey: MTOKESMTTXYGSQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type TGFbetaR2 (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.35, ALogP 3.78, HBA 4, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CC(C)=CCN1C(=O)/C(=N/NC(=O)c2cccc(Br)c2)c2ccccc21
InChIKey: IECQOKUWUOQIJF-RELWKKBWSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 412.29, ALogP 3.9, HBA 3, HBD 1, PSA 61.77, QED 0.61
Compound (SMILES): Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2Cc2ccccc2Cl)cc1
InChIKey: BRSDWTFJHHGKFU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.86, ALogP 4.63, HBA 6, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCNCC4)cn3)ncc1CC2
InChIKey: PNPPYTKHXUSEOA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 405.47, ALogP 0.62, HBA 9, HBD 3, PSA 126.88, QED 0.58
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: WYGJUFNQDNBQMH-XHPQRKPJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 491.6, ALogP 5.41, HBA 6, HBD 1, PSA 89.6, QED 0.36
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)NC(Cc7ccccc7)C(=O)O)ccc6[nH]5)cc4F)c(F)c3)nc2c1)NC(Cc1ccccc1)C(=O)O
InChIKey: RKUVUJFJZHLRLQ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 890.9, ALogP 7.4, HBA 7, HBD 8, PSA 231.29, QED 0.05
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OCc4ccccc4)c(OC)c3)coc2c1
InChIKey: XPYARVYNUNOZLN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 6921 nM (pChEMBL 5.159999847412109)
Descriptors: MW 418.45, ALogP 5.06, HBA 6, HBD 0, PSA 67.13, QED 0.42
Compound (SMILES): C=CCOc1ccc(C(c2oc(C)cc(=O)c2O)c2oc(C)cc(=O)c2O)cc1
InChIKey: YQRFAPQVWGCSLL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escherichia coli Rosetta (DE3) preincubated for 30 mins followed by NADPH/alpha-KG addition and measured after 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.4, ALogP 3.37, HBA 7, HBD 2, PSA 110.11, QED 0.61
Compound (SMILES): Clc1ccc(-c2nc3cnc(C4CC4)cn3c2CN2CCn3ncnc3C2)cc1
InChIKey: PBYIRPCHJDFIBO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 405.89, ALogP 3.53, HBA 7, HBD 0, PSA 64.14, QED 0.52
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc21
InChIKey: XUCISSARDQCVDI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis
Measurement: IC50 = 32.51 nM (pChEMBL 7.489999771118164)
Descriptors: MW 523.5, ALogP 5.6, HBA 7, HBD 1, PSA 91.04, QED 0.32
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCc3ccccn3)cc2)n(CCCC)c1=O
InChIKey: CCABRZUAUMFZGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 601.75, ALogP 3.55, HBA 10, HBD 1, PSA 116.28, QED 0.22
Compound (SMILES): Cc1cc(F)cc(Nc2cc(NC3CC3)c3ncc(C(N)=O)n3n2)c1
InChIKey: OLBDEEXDXLJJDK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.36, ALogP 2.59, HBA 6, HBD 3, PSA 97.34, QED 0.66
Compound (SMILES): CC(C#N)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: YBMLCUNTUFVOKD-QVDQXJPCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.37, ALogP 3.49, HBA 7, HBD 2, PSA 99.41, QED 0.79
Compound (SMILES): CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccccc3)cc2c1C(N)=O
InChIKey: GJTLDKXJZLWVAR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 446.55, ALogP 3.68, HBA 5, HBD 4, PSA 130.39, QED 0.46
Compound (SMILES): CN(CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21)S(C)(=O)=O
InChIKey: HCCMWBGJRNVHQF-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.4, ALogP 2.33, HBA 4, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): COc1c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc(Cc2ccc3c(c2)SCCO3)c2c1CCO2
InChIKey: BILUNNIHYDMSKS-MJALHYBGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 162.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 478.54, ALogP 2.2, HBA 8, HBD 3, PSA 97.61, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(CSc2nnc3ccc(-c4ccccn4)nn23)cc1
InChIKey: WJCRIDPZFLZJLZ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of full length porcine Calpain-1 complex using (H2NeK(-FAM)-EVYGMMK(DABCYL)eOH) substrate by FRET assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 387.39, ALogP 4.5, HBA 6, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc2cn[nH]c2c1
InChIKey: PZQXCCKILIFECG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 6348 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.52, ALogP 3.5, HBA 5, HBD 2, PSA 91.22, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4cccc(C)c4)CC3)c2cc1OC
InChIKey: WZVCJFOEXGZHKP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 490.65, ALogP 3.78, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIKey: GXAZOLWZTDWYPB-FLFQWRMESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by Lineweaver-Burk plot analysis
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 486.42, ALogP 4.85, HBA 5, HBD 1, PSA 77.45, QED 0.45
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCn4ncnc4C3)n2c1)S(C)(=O)=O
InChIKey: CMESULMYHLFNCB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 506.42, ALogP 3.31, HBA 8, HBD 0, PSA 88.63, QED 0.41
Compound (SMILES): Cc1[nH]nc(Nc2ccnc3cc(OCCO)c(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIKey: HRBKEPLXBIHJME-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate incubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 418.52, ALogP 3.26, HBA 7, HBD 3, PSA 117.2, QED 0.56
Compound (SMILES): O=C(N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O)c1ccccc1
InChIKey: CSLDGBUKDVTLNJ-WUJWULDRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.34, ALogP 2, HBA 3, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): CN(C)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3cccc(Cl)c3)cc(=O)c2c1
InChIKey: MSPFDBFICJXJLT-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 440.88, ALogP 3.82, HBA 6, HBD 1, PSA 88.85, QED 0.44
Compound (SMILES): O=C(Cc1ccc(F)c(Cl)c1)c1ccc(O)c(O)c1O
InChIKey: MRMXYEPXSJEOGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 296.68, ALogP 3.02, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): Cl.O=C(CCN1CCCCC1)c1ccc2ccccc2c1
InChIKey: WZCSSSYQDOHEJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 267.37, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(NO)c1cnc(N2CCC(Cn3[se]c4ccccc4c3=O)CC2)nc1
InChIKey: VTUUNLSJNNUJBH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.34
Compound (SMILES): CCCC[C@@H](Oc1ncc(-c2ccccc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: NDQMRELOMFIYCD-JOCHJYFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO-K1 GCGR Gs cells assessed as inhibition of glucagon-induced cAMP accumulation pre-incubated for 10 mins before glucagon and forskolin addition and further incubated for 30 mins by luminescence-based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 433.51, ALogP 4.66, HBA 5, HBD 2, PSA 101.41, QED 0.46
Compound (SMILES): CCN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(F)cc1
InChIKey: APXJVQHWHOFBFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 368.41, ALogP 3.3, HBA 5, HBD 1, PSA 71.25, QED 0.66
Compound (SMILES): Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c(C)c1
InChIKey: ZQNXWEZQRNBWCU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 323.35, ALogP 3.16, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CCOc1cc(CN2CCC3(CC2)NC(=O)NC3=O)cc(OCC)c1-c1ccc(F)cc1
InChIKey: WILOTRUGSQCRHL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from human SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.5, ALogP 3.46, HBA 5, HBD 2, PSA 79.9, QED 0.64
Compound (SMILES): Cn1cnc(-c2cc3[nH]nnc3cn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: IJEOCHNJDZZTLK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.38, ALogP 3.35, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: QVYYCUHPBMNBTJ-HNKWHGCMSA-N
Target: Cytochrome P450 7A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22680
Assay: Inhibition of CYP7A (unknown origin) assessed as reduction in bile acid secretion
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 545.47, ALogP 4.34, HBA 7, HBD 0, PSA 69.06, QED 0.44
Compound (SMILES): CC(C)(C)C1CCC(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)CC1
InChIKey: HTLIMAONQZGNCN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.54, ALogP 4.72, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): c1cncc(-c2ncnc3c2cnn3CCN2CCCCC2)c1
InChIKey: DREVWUNXQKNGCK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.39, ALogP 2.37, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12)N1CCOCC1
InChIKey: SYKSMYQIJSWYAJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.92, ALogP 4.72, HBA 4, HBD 0, PSA 46.84, QED 0.47
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc(O)c2)c1
InChIKey: SCDSPJVQVVSKER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 311.3, ALogP 2.25, HBA 6, HBD 2, PSA 97.47, QED 0.75
Compound (SMILES): O=C(O)c1cccc(NC(=S)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1
InChIKey: LGMNRQXZUGFDEY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 975.4 nM (pChEMBL 6.010000228881836)
Descriptors: MW 431.48, ALogP 3.4, HBA 6, HBD 4, PSA 108.28, QED 0.28
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1
InChIKey: SVPBWNODTIJLNU-CRAIPNDOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.83, ALogP 4.14, HBA 4, HBD 1, PSA 64.99, QED 0.76
Compound (SMILES): CCCc1nccc2c(Nc3ccc(F)c(C(F)(F)F)c3)c(N)oc12
InChIKey: NCDWXIQRAXAGRM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 353.32, ALogP 5.26, HBA 4, HBD 2, PSA 64.08, QED 0.63
Compound (SMILES): O=C(Nc1ncc(CCO)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIKey: SHMOHYRZAVMWFR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 421.44, ALogP 4.56, HBA 5, HBD 3, PSA 74.25, QED 0.52
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-JUDWXZBOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(Cc3ccc(Cl)cc3)cn2)c1
InChIKey: UPFBFWHBHKNIFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 404.78, ALogP 4.45, HBA 5, HBD 1, PSA 72.28, QED 0.55
Compound (SMILES): O=C1CCC2CN(Cc3c(-c4ccc(Cl)cc4)nc4cnc(C5CC5)cn34)CCN12
InChIKey: BZYOEBWCELTDFC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 421.93, ALogP 3.73, HBA 5, HBD 0, PSA 53.74, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
InChIKey: SOPPRTLDAJBUPO-MPFIPSHNSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72502
Assay: Inhibition of gp41 in HIV1 NL4-3 assessed as inhibition of viral infection in Ghost (3)X4/R5 cells after 48 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 3126.63
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Br)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: XYKQSWWXYSXXOC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 29.24 nM (pChEMBL 7.53000020980835)
Descriptors: MW 752.64, ALogP 8.14, HBA 9, HBD 1, PSA 107.81, QED 0.13
Compound (SMILES): C=Cc1cccc(-c2nc(N[C@H](C)C3CC3)nc(N[C@H](C)C3CC3)n2)n1
InChIKey: OYMZLJQIWORYFQ-CHWSQXEVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 350.47, ALogP 4, HBA 6, HBD 2, PSA 75.62, QED 0.75
Compound (SMILES): O=S1(=O)Cc2ccccc2N1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: OXRHPKXVCNSRBM-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.48, ALogP 3.51, HBA 4, HBD 1, PSA 62.54, QED 0.58
Compound (SMILES): Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCSCC2)cc1
InChIKey: NWZOMQXDQMJPGR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 378.33, ALogP 4.86, HBA 4, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: GZUIGXOHHAYCLT-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 472.61, ALogP 6.39, HBA 6, HBD 1, PSA 66.3, QED 0.45
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: JNLMWEOVXDVDJI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.59, ALogP 4.29, HBA 4, HBD 0, PSA 53.51, QED 0.52
Compound (SMILES): N#Cc1ccc(CNC2=NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)cc1
InChIKey: IZZYGLIQBZQQSW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 362.42, ALogP 2.32, HBA 6, HBD 3, PSA 109.19, QED 0.66
Compound (SMILES): Clc1ccc2c(-n3cc(CCCN4CCN(c5c6c(nc7ccccc57)CCCC6)CC4)nn3)ccnc2c1
InChIKey: YPWJOQSEGXZVCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by DTNB reagent based assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 538.1, ALogP 5.65, HBA 7, HBD 0, PSA 62.97, QED 0.28
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCN(c4ccccn4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: TYLCUGJKUXBFOZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 506.48, ALogP 4.64, HBA 8, HBD 2, PSA 91.75, QED 0.47
Compound (SMILES): Clc1ccc(-c2nc3ccc(Oc4ccccc4)cn3c2CN2CCOCC2)cc1
InChIKey: FLOGYLQJKBDZCD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 419.91, ALogP 5.28, HBA 5, HBD 0, PSA 39, QED 0.44
Compound (SMILES): CCc1cc(-n2ccnc2)ccc1-c1ccc(-c2nnn[nH]2)cc1F
InChIKey: QSUYVHWNTSXEGY-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.36, ALogP 3.42, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): NC(=O)c1ccc(OCc2cccc3ccccc23)cc1
InChIKey: RFZGNHGSAJHQST-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.32, ALogP 3.52, HBA 2, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccccc3)cc(=O)c2c1
InChIKey: ZEECVMGYSURPEN-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 434.49, ALogP 3.94, HBA 6, HBD 1, PSA 88.85, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KYDKNSTYQUOGNQ-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells after 3 mins by cAMP assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 660.75, ALogP 1.69, HBA 6, HBD 7, PSA 203.96, QED 0.09
Compound (SMILES): CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: JOCPQTBDDQPHDY-WJTDDFOZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.53, ALogP 6.86, HBA 4, HBD 3, PSA 73.05, QED 0.16
Compound (SMILES): c1coc(-c2ncnc3c2cnn3CCN2CCCCC2)n1
InChIKey: XXKCIUMSYKWSOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 23832 nM (pChEMBL 4.619999885559082)
Descriptors: MW 298.35, ALogP 1.97, HBA 7, HBD 0, PSA 72.87, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1
InChIKey: NWALRZLSERJAHI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.47, ALogP 5.12, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(OCC(=O)Nc3ccc4c(c3)COC4=O)c2)cc1OC
InChIKey: JEXBBMRHKZSKNJ-UXBLZVDNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 473.48, ALogP 4.29, HBA 7, HBD 1, PSA 100.16, QED 0.28
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nnn[nH]3)cnc2N2C3CCC2CN(C)C3)cn1
InChIKey: MBCOBCDFYMQNQZ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 585.62, ALogP 3.89, HBA 10, HBD 3, PSA 140.74, QED 0.31
Compound (SMILES): CCCCN1C(=N)[C@@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc(C)on2)OC1=O
InChIKey: VZBHGOVMXYENAA-XHRGMSINSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 570.62, ALogP 2.46, HBA 8, HBD 4, PSA 166.72, QED 0.3
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccc(Br)cc21
InChIKey: ROGQAUDOFKQITQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 319.15, ALogP 3.86, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OC2CCCCC2)[C@H]1c1ccccc1
InChIKey: KVRPLCLCJWQZCI-CMOCDZPBSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 4.76, HBA 3, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): O=C(CCCC(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NO
InChIKey: KHQWTSQSULSWOW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human GST-tagged IDO1 (1 to 404 residues) using D-Tryptophan as substrate
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 488.27, ALogP 1.42, HBA 9, HBD 6, PSA 174, QED 0.07
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H]1CN1CCCCC1
InChIKey: ZNKPZYHBCLWVDV-AWEZNQCLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.46, ALogP 2.05, HBA 5, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): CCCc1nn(C2CCCC2)c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: HRHZUGNJIWKXTK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 439.47, ALogP 3.79, HBA 9, HBD 2, PSA 149.46, QED 0.51
Compound (SMILES): FC(F)(F)c1cccc(Cn2cnc(-c3cc(-c4nn[nH]n4)ccn3)c2)c1Cl
InChIKey: IWXQPCTUWUKXSM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.77, ALogP 3.85, HBA 6, HBD 1, PSA 85.17, QED 0.56
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: KTVPDZQUMBNNMF-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 441.46, ALogP 3.89, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O
InChIKey: NCJPFQPEVDHJAZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(N)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: MVTJIINPWJPMTH-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 500.6, ALogP 2.93, HBA 8, HBD 2, PSA 119.27, QED 0.39
Compound (SMILES): COc1cc2c(N3CCN(C4CCCC4)CC3)ncnc2cc1OCCCN1CCCC1
InChIKey: BJEJSNGKVHUIRL-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.6, ALogP 3.57, HBA 7, HBD 0, PSA 53.96, QED 0.58
Compound (SMILES): OCCC1CCCC(c2ccc(O)cc2)CC1
InChIKey: ZOGLPNHOAMLKAP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length ERalpha (unknown origin) assessed as reduction in E2 induced response after 24 hrs by cell based ERE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.34, ALogP 3.44, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CC(=O)OCn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1
InChIKey: NPCGMBQJXHGUQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.84, ALogP 2.82, HBA 9, HBD 0, PSA 100.61, QED 0.45
Compound (SMILES): CNc1ncc(C(=O)OC(c2ccccc2)c2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: JPJGTQKFWIRNKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 425.45, ALogP 4.37, HBA 8, HBD 1, PSA 94.55, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1cc(Cl)ccc1O
InChIKey: YPGXNIHFYIFXQL-DAFODLJHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.71, ALogP 3.67, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): Nc1nc2oc3ccc(C4CCOCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: SXKYBRCNSCMDKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 340.34, ALogP 2.52, HBA 6, HBD 2, PSA 115.65, QED 0.69
Compound (SMILES): Oc1ccc(-c2c[se]cc2-c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: VTQAMJCEEUYWBS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 412.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@]1(O)C(=O)N(C)c2ccccc21)C(=O)NCc1ccccc1
InChIKey: HEQRQLIBQWIZNV-DJKIMAOQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 763.89, ALogP 4.26, HBA 8, HBD 5, PSA 175.4, QED 0.12
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCn3cccn3)cn2)c1
InChIKey: FJDQJUPBHKHILS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.29, ALogP 1.54, HBA 6, HBD 1, PSA 85.83, QED 0.77
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccc(Cl)cc3)nn2)n1-c1ccc(Br)cc1
InChIKey: HQDCRICKOKBJEN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 524.83, ALogP 5.67, HBA 7, HBD 0, PSA 65.6, QED 0.22
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c(O)c3ccc(OC)cc3oc2=O)c1
InChIKey: GQSQKPJWOGJYPC-RMKNXTFCSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/v) BSA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.34, ALogP 3.41, HBA 6, HBD 1, PSA 85.97, QED 0.43
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F
InChIKey: HTTRHNVVYSAQQD-WQLSENKSSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.29, ALogP 1.81, HBA 5, HBD 0, PSA 70.4, QED 0.47
Compound (SMILES): COc1cccc(Nc2c(N)sc3ccccc23)c1
InChIKey: NHDHUVDEZUIPNE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.36, ALogP 4.24, HBA 4, HBD 2, PSA 47.28, QED 0.75
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BHHVWPMBOQGGMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 598.77, ALogP 6.39, HBA 8, HBD 3, PSA 118.13, QED 0.15
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3)c(F)c2)cc1
InChIKey: JCIWZUTVGHDCLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of RORgammat in anti-CD3/CD28 stimulated C57BL/6 mouse CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by measuring reduction in IL-17A level after 4 days by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 500.57, ALogP 4.86, HBA 4, HBD 2, PSA 92.34, QED 0.46