lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: BWWQQSBRUHYWRF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 532.6, ALogP 4.3, HBA 8, HBD 3, PSA 148.4, QED 0.28
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: WIJBQRFTIYKBPM-FIRGHFCXSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Suc-Ala-Ala-Pro-Phe-para-nitroanilide as substrate after 5 mins by spectrophotometric method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 512.65, ALogP 3.02, HBA 6, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C(F)(F)F)c23)CC1
InChIKey: LKJMLWXHYMALAY-MGCOHNPYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 327.35, ALogP 3.26, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1CC=C(C)C)O2
InChIKey: FUQPQXVDOSVYKA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin production measured after 24 hrs
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.49, ALogP 5.23, HBA 6, HBD 4, PSA 107.22, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2ccccc2F)cc1
InChIKey: GUIAJHQOSDSSOK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.48, ALogP 4.15, HBA 3, HBD 4, PSA 79.18, QED 0.39
Compound (SMILES): Cc1ccnc2c(S)cccc12
InChIKey: JVQFOBRPSFFLJP-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): CSc1nc(NCCc2ccccc2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: ROJDRHKTFQFHCV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Src expressed in Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.5, ALogP 5, HBA 5, HBD 1, PSA 42.74, QED 0.36
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: XILLYJBTJGUMQI-LYVYPOQBSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 683.88, ALogP 4.12, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C3)c(C(F)(F)F)c1
InChIKey: FRHDVLRCSATTDG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.32, ALogP 3.14, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(CC(C)C)cc3C)ccc21
InChIKey: UCOLDGFMGUBILR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.59, ALogP 5.51, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1)C(=O)O
InChIKey: RGHRXKZPSJWWED-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 386.22, ALogP 1.68, HBA 6, HBD 4, PSA 163.99, QED 0.31
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2cccc(Cl)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: SJUXNDOGOUWMPN-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 596.44, ALogP 5.75, HBA 7, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): Cc1ccc2ncnn2c1-c1ccc(C#N)cc1
InChIKey: BXRZVLHTIWMPBC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 234.26, ALogP 2.58, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): O=C1COc2c(N3CCN(CCCCOc4ccn5ncc(/C=N/O)c5c4)CC3)ccc(O)c2N1
InChIKey: AQCPIJGBSDFUKW-CVKSISIWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 480.53, ALogP 2.16, HBA 10, HBD 3, PSA 124.16, QED 0.15
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@H]2O)cc1
InChIKey: BDFSMWRYSDPYIG-IFLJBQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 447.94, ALogP 2.68, HBA 8, HBD 3, PSA 100.63, QED 0.55
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](COC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: ITBSPOVDFCHMCL-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.55, ALogP 4.4, HBA 5, HBD 0, PSA 68.2, QED 0.45
Compound (SMILES): CN(C/C=C/c1ccccc1F)Cc1cccc2cc[nH]c12.Cl
InChIKey: XGCHMRXTIDMDMG-SZKNIZGXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.37, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DVSBEWKLRNEIQD-YYPOFHKWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 966.11, ALogP -4.6, HBA 15, HBD 12, PSA 393.74, QED 0.07
Compound (SMILES): Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: VJOVLSVJHGOQIL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): CCn1c(C(=O)N(C)CCO)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: ZANFCPPJUXLETC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 52.74 nM (pChEMBL 7.28000020980835)
Descriptors: MW 486.7, ALogP 5.31, HBA 5, HBD 2, PSA 74.93, QED 0.38
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)CCCCCNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1
InChIKey: UENWHKZMJVRQRP-WMMMYUQOSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 713.82, ALogP 6.75, HBA 11, HBD 3, PSA 189.67, QED 0.04
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2[nH]1
InChIKey: SCEBBGSXNAEZPW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 341.39, ALogP 3.08, HBA 5, HBD 2, PSA 84.08, QED 0.55
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2c3cccc(C(=O)N4CCCCC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: QHZGOZWARZKRDI-NTEUORMPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 640.1, ALogP 4.42, HBA 8, HBD 2, PSA 150.62, QED 0.28
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCS(=O)(=O)NCCC)CC2)c2ncccc2c1
InChIKey: BFEIADQANSGVFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.67, ALogP 4.53, HBA 5, HBD 1, PSA 71.53, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KHDDWTQSLGVKIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 386.47, ALogP 2.47, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2csc(CCC(=O)O)c2)c1
InChIKey: DZCSLUNQZPFOMW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 366.48, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: FNHGWTOPWMIMCK-MDWZMJQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.4, ALogP 4.32, HBA 3, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): O=c1ccc2ccc(OCCN3CCCCC3)cc2o1
InChIKey: AKTQQPBLJUUZAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 273.33, ALogP 2.66, HBA 4, HBD 0, PSA 42.68, QED 0.8
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(CCc2ccccc2)CC1
InChIKey: YFKULYYWSYOHDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 377.53, ALogP 3.22, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C(CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NC1CCCCC1
InChIKey: YCNWCBSOIXVYGJ-KRWDZBQOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney cortex aminopeptidase N using Leu-p-nitroanilide as substrate pretreated for 30 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 343.43, ALogP 2.2, HBA 3, HBD 4, PSA 94.22, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cnc2cc(Cl)ccc2c1-c1ccc(Cl)cc1
InChIKey: PAXYFGJEWBCEGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 110.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.3, ALogP 6.18, HBA 3, HBD 0, PSA 47.03, QED 0.36
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCC(F)F)cc2)cn1
InChIKey: ZWWVRKYLNMYBAN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocyte microsomes using testosterone substrate by HPLC/MS/MS method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 533.43, ALogP 4.07, HBA 7, HBD 1, PSA 85.95, QED 0.27
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: UWTRFJZKBCFVRC-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 551.62, ALogP 4.74, HBA 7, HBD 2, PSA 125.1, QED 0.47
Compound (SMILES): CCn1[nH]c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c2c1=O
InChIKey: YNTSSZATTCXECQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 388.24, ALogP 2.25, HBA 6, HBD 2, PSA 109.74, QED 0.71
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cc5ccccc5s4)cc23)n1
InChIKey: AJQWHEHMQASSNJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.42, ALogP 4.48, HBA 5, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIKey: LYRKIEPYRLSDDC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide binding to His-tagged Bcl-2 (unknown origin) preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 21120 nM (pChEMBL 4.670000076293945)
Descriptors: MW 290.33, ALogP 4.27, HBA 4, HBD 2, PSA 66.74, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: PYKDJHBKQBUYDN-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.45, ALogP 0.76, HBA 6, HBD 3, PSA 122.29, QED 0.47
Compound (SMILES): O=c1ccc(-c2nc(C[C@]3(O)CC[C@@H](Cc4ccc(Cl)cc4)CC3)no2)c[nH]1
InChIKey: NOVQAHSUHZIICZ-GGYDESQDSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.88, ALogP 3.78, HBA 5, HBD 2, PSA 92.01, QED 0.68
Compound (SMILES): CC(C)Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: VBRAQYIDJZZLOM-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.74, ALogP 2.92, HBA 4, HBD 1, PSA 72.44, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](Sc1c(Cl)cccc1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: MCZYEOXVXKNMNM-OHVYTQPWSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 12502.6 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1244.26
Compound (SMILES): COc1cccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)c1
InChIKey: IJJVAGUSYJJKAW-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 392.46, ALogP 1.96, HBA 8, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): C/C(=C\c1ccc(-c2ccccc2)cc1)CN(C)Cc1ccc2c(c1)CCO2.Cl
InChIKey: VAMZHNWDKXCJDM-QTNJPTFUSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 369.51, ALogP 5.82, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): CC(C)(O)CCCC1(C)CC(=O)c2cc(O)c(Br)cc2O1
InChIKey: QZDDHLKGAQQTLO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli coexpressing CYP reductase using 7-Ethoxyresorufin as substrate by fluorescence spectrophotometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 357.24, ALogP 3.82, HBA 4, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5)c4)cnc3c2)cn1
InChIKey: RENORGCYKWQFMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.57, ALogP 4.1, HBA 7, HBD 1, PSA 90.68, QED 0.34
Compound (SMILES): O=C1OC2(CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)c2cnccc21
InChIKey: CDRVAFCXKNYLOY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 431.88, ALogP 4.34, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3ccc(Cl)cc32)c1
InChIKey: YOZOYFUIUFNITB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.75, ALogP 3.3, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): Nc1nc(N)c(-c2ccc(O)cc2)cc1-c1ccc(O)cc1
InChIKey: HWHBWHVPDARATH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 293.33, ALogP 2.99, HBA 5, HBD 4, PSA 105.39, QED 0.58
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc(C2CCCN2)cc1
InChIKey: VZTGEIYSLWCCMJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 241.34, ALogP 3.12, HBA 2, HBD 2, PSA 40.71, QED 0.85
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCCC1)n1cc(S(=O)(=O)C2CC2)cn1
InChIKey: YMVDUCJXAHZEJX-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.51, ALogP 3.17, HBA 7, HBD 1, PSA 93.95, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: ZWNRVTZWXZHXLX-OUZQGACWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1042.34
Compound (SMILES): Cl.Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(CCOc3cnccn3)CCO4)cc2)cc1
InChIKey: ODEQNOBYSQFDII-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 545.68, ALogP 5.3, HBA 7, HBD 1, PSA 94.01, QED 0.33
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(F)ccc2[nH]1
InChIKey: NLBOPOVQNPJWGV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.38, ALogP 3.22, HBA 5, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): CCCCCc1cc(=O)c2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: OHCWJLHWVKQMKI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.29, ALogP 3.17, HBA 3, HBD 1, PSA 76, QED 0.51
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OCc2ccccc2)cc1O
InChIKey: AMUODZMAMRKDBR-JJIBRWJFSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 542.66, ALogP 5.91, HBA 7, HBD 2, PSA 79.62, QED 0.23
Compound (SMILES): O=C(CNC(=O)Nc1ccc2cnccc2c1)NC1CCCC1
InChIKey: PIAMJNAYGCNDEX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.37, ALogP 2.42, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)Cc2ccccc2)c1
InChIKey: AWIXXBJOLGROKM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 331.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): CCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21
InChIKey: PCBOLQOPKUEBBQ-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 391.43, ALogP 2.81, HBA 5, HBD 1, PSA 84.67, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3cc(=O)oc4ccccc34)cc2-c2cccc(Cl)c2)cc1
InChIKey: JDXXMVLLXMDCMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 41460 nM (pChEMBL 4.380000114440918)
Descriptors: MW 565.99, ALogP 4.18, HBA 9, HBD 1, PSA 143.72, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3ncc(C#N)c3c2)CC1
InChIKey: JMDXHUNKNDOMJU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.5, ALogP 3.2, HBA 7, HBD 0, PSA 66.03, QED 0.54
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIKey: FSSPUHRWQYXFRM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 519.04, ALogP 7.41, HBA 6, HBD 0, PSA 36.28, QED 0.22
Compound (SMILES): CC(C)Cc1cc(CCC(=O)O)ccc1OCc1ccccc1SC(F)(F)F
InChIKey: NYSBKHIOHITXBV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 412.47, ALogP 6.09, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H]1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: AIHDLZAHOUZEFG-PGCMPVGCSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 4012.78
Compound (SMILES): CC(C)CC1CCCN1c1ccc(F)c(-n2c(=O)[nH]c3ncccc32)n1
InChIKey: IOMOSDNYRIUCCZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.42, ALogP 3.26, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(Cl)c3c(N)ncnn23)cc1N1CCOC(C)(C)C1=O
InChIKey: OLTXFXRZUHWJRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.85, ALogP 2.78, HBA 7, HBD 1, PSA 94.98, QED 0.72
Compound (SMILES): CCN(Cc1cccs1)C(=O)/C=C/c1ccc(C)cc1
InChIKey: CLIXKVCPYYTQHA-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 285.41, ALogP 4.12, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](C23CC4CC(CC(C4)C2)C3)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: OKMBMSGADZOQGR-JGRDGRCCSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1851.15
Compound (SMILES): COc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1
InChIKey: IVGVIXYZACDUMF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 293.25, ALogP 3.42, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): Cn1cc(Cc2ccc3c(c2)OCO3)nc1N
InChIKey: JRABMMXJICHILK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 231.25, ALogP 1.32, HBA 5, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C[C@@H](OC(=O)c1cccnc1)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccccc4)CC3=CC[C@]12O
InChIKey: PKXFPXPPMQHDJN-MXFZWJEMSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 (unknown origin) expressed in human AD293 cells assessed as inhibition of LPS/ATP-stimulated TLR4/NF-kB signaling pathway after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 11080 nM (pChEMBL 4.960000038146973)
Descriptors: MW 721.85, ALogP 6.01, HBA 10, HBD 3, PSA 152.48, QED 0.11
Compound (SMILES): CC(=O)NCc1cccc(Nc2nc3ccccc3n3c(C)nnc23)c1
InChIKey: QKWLZSGSCJRFOP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 346.39, ALogP 2.97, HBA 6, HBD 2, PSA 84.21, QED 0.59
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccccc3)C(=O)[C@]12C
InChIKey: XPFSFYYQNTXFRI-SKELBMGJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.43, ALogP 3.68, HBA 7, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): O=c1cc(-c2ccc(I)cc2)oc2c1ccc1ccccc12
InChIKey: YPYWIJSTUVGWQU-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 34.15 nM (pChEMBL 7.46999979019165)
Descriptors: MW 398.2, ALogP 5.22, HBA 2, HBD 0, PSA 30.21, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccc(N3CCCCC3)nn2)CC1
InChIKey: WETLLJDSJQYADE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 431.52, ALogP 1.71, HBA 8, HBD 0, PSA 88.1, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc(OC)c1OC
InChIKey: HTLIOJJNCYRJAH-RUDMXATFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 562.63, ALogP 3.21, HBA 12, HBD 1, PSA 120.4, QED 0.29
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1ccccn1)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: NSUPANGHWGJPCM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 487.4, ALogP 7.1, HBA 3, HBD 1, PSA 54.88, QED 0.31
Compound (SMILES): C[C@]1(C(=O)O)CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: BFGYBHDFDWAYCU-QUGAMOGWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 538.53, ALogP 5.39, HBA 7, HBD 3, PSA 135.5, QED 0.31
Compound (SMILES): CCc1ccc(C#Cc2c3n(c4ncnc(N)c24)C(C)CC3)cc1
InChIKey: SBUWRAFJFOSRMK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) using poly (Glu,Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 316.41, ALogP 3.48, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCCC2)cc1O
InChIKey: IBQVCMXNKOHIIB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 277.36, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: CWAINENDBQWWRD-VWLOTQADSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP 4.64, HBA 4, HBD 3, PSA 97.79, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3nccc3c2)CC1
InChIKey: LKXCWTFZOCKBJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 393.49, ALogP 2.88, HBA 6, HBD 1, PSA 62.11, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CCC(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1
InChIKey: JAAQXSAUDWDICX-VGOFMYFVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.46, ALogP 4.87, HBA 4, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc3ccccc3n1)n2CCN1CCOCC1
InChIKey: QCULFNBKMKGGFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 481.6, ALogP 4.97, HBA 7, HBD 0, PSA 69.21, QED 0.33
Compound (SMILES): CCN(CCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: UJWOLYQZXMQFDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 546.62, ALogP 4.5, HBA 8, HBD 1, PSA 99.47, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: LOLXXHNTLGCWRF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.41, ALogP 3.09, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: WIFBSCSDNJMVTE-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 289.72, ALogP 4.17, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nccc2-c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: ONHJGNQJWZJGLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 562.66, ALogP 2.54, HBA 12, HBD 1, PSA 127.6, QED 0.36
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCCCC1
InChIKey: XLEPYGXNYYOTII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 380.88, ALogP 5.55, HBA 4, HBD 2, PSA 66.91, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: ZYOHEYCONPKVPL-WCSHHKJKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1865.27
Compound (SMILES): Cc1nnc2n1CCN([C@H]1CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC1)C2
InChIKey: XCUPLDCBIYZDPC-YHBQERECSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.64, ALogP 5.37, HBA 9, HBD 1, PSA 99.91, QED 0.33
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#Cc3ccccn3)c2c(=O)n1-c1ccccc1
InChIKey: RFHFORKLRHGECA-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 510.56, ALogP 3.77, HBA 9, HBD 1, PSA 126.61, QED 0.36
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: FJNZAXXTSUZKDH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 577.62, ALogP 8.34, HBA 3, HBD 1, PSA 44.81, QED 0.21
Compound (SMILES): O[C@]1(C2CC2)CC[C@H](Nc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)CC1
InChIKey: WJLUROCTNUSXPD-HMRCJKRNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 504.98, ALogP 6.52, HBA 5, HBD 2, PSA 62.45, QED 0.4
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: YUVFJLFZPPQRLD-MHZLTWQESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 12.68 nM (pChEMBL 7.900000095367432)
Descriptors: MW 508.7, ALogP 5.66, HBA 4, HBD 3, PSA 91.56, QED 0.34
Compound (SMILES): COc1ccc(Cn2cc(CNc3c4c(nc5ccccc35)CCCC4)nn2)cc1
InChIKey: PORMFFYKJHDMRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.5, ALogP 4.37, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)C[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: ADUCRCPWDOQGKB-IGRPPLTQSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 4130.83