lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CNCCN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VLUVKWWQRKYOGG-VMXHOPILSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 641.78, ALogP -4.67, HBA 10, HBD 13, PSA 332.78, QED 0.03
Compound (SMILES): Cc1cc(Br)cc2cc(CN)oc12
InChIKey: RMDOTIGSEBBNJR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 240.1, ALogP 2.96, HBA 2, HBD 1, PSA 39.16, QED 0.83
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2CC1CCC1
InChIKey: QLRLTTGKLQTUQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 595.79, ALogP 5.31, HBA 7, HBD 2, PSA 99.15, QED 0.26
Compound (SMILES): CC(C)Nc1nc(N2CCOCC2)c(C#N)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: UUPPUNREICFVIO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 458.51, ALogP 3.33, HBA 8, HBD 1, PSA 86.54, QED 0.71
Compound (SMILES): FC(F)(F)c1cnc2c(c1)Oc1ccccc1C1=NCCN12
InChIKey: LXFMZWOBKXPZAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.26, ALogP 3.47, HBA 4, HBD 0, PSA 37.72, QED 0.75
Compound (SMILES): C[C@H](O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIKey: YEBUIPXITBJLFQ-NSHDSACASA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 371.83, ALogP 2.77, HBA 7, HBD 2, PSA 95.87, QED 0.67
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: DPKPXPPZJCKBBH-BXSQRKAGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 712.03, ALogP 9.35, HBA 5, HBD 3, PSA 130, QED 0.1
Compound (SMILES): CNC1CCN(c2nccc(N3CCN(c4ccn5cc(-c6cc(Cl)c(OC)cc6OC)nc5c4)CC3)n2)C1
InChIKey: RPZATFZJHFTVSZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 549.08, ALogP 3.59, HBA 10, HBD 1, PSA 83.29, QED 0.37
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@@H]4C[C@@H]5CC[C@](C)(C4)N5CC(C)(C)C)cc3n2)cc1Cl
InChIKey: MRKXSVBCYUJKTE-NKQBKRSGSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 497.08, ALogP 6.52, HBA 6, HBD 1, PSA 51.03, QED 0.42
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](NCc5cccc(C#N)c5)CC4)cc3n2)cc1Cl
InChIKey: GTPSOLOPRWWVLS-HZCBDIJESA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.05, ALogP 6.06, HBA 7, HBD 2, PSA 83.61, QED 0.3
Compound (SMILES): CN(C)CCOc1cc(-c2ccncc2)ccc1NC(=O)C1COc2ccccc2C1
InChIKey: MHOIPADYLYCBEO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.51, ALogP 3.88, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): CC1(C#N)CCc2cc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)ccc21
InChIKey: PSEXHBWDBVPGKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 395.47, ALogP 3.41, HBA 5, HBD 2, PSA 104.69, QED 0.69
Compound (SMILES): CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: ZJIPHJPLFUBJKP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.33, ALogP 5.48, HBA 7, HBD 0, PSA 79.13, QED 0.34
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(O[C@H](C)CN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: RPZIXRBMHRKWST-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 563.72, ALogP 3.43, HBA 9, HBD 2, PSA 119.45, QED 0.4
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(F)cc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIKey: JQKLMQRMYZFPTG-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate after 120 mins in presence of 10 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 490.49, ALogP 5.43, HBA 8, HBD 2, PSA 103.83, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc2sc(CN)cc2c1
InChIKey: BQJUSIFPVDWTKD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 219.35, ALogP 3.66, HBA 2, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: QEGMGDYIJDZJCI-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at 5-HT7 receptor (unknown origin)
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.05, ALogP 4.91, HBA 4, HBD 1, PSA 65.64, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2csc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl
InChIKey: HDDCUHNRRSUCBH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 474.61, ALogP 3.72, HBA 7, HBD 2, PSA 112.49, QED 0.49
Compound (SMILES): CCOC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: PJHRAGNYLJARDS-AAFJCEBUSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 5017 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.01, ALogP 4.36, HBA 6, HBD 1, PSA 94.47, QED 0.5
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cn(CC(=O)c4ccc(Cl)cc4)nn3)cc2)S1
InChIKey: LIBPWQBUQQENPS-OCKHKDLRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.9, ALogP 3.72, HBA 8, HBD 1, PSA 103.18, QED 0.43
Compound (SMILES): CCN1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5cn[nH]c5c4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: ZXLPISITSIDONA-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 521.59, ALogP 5.95, HBA 4, HBD 2, PSA 64.26, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: QWICSAOITJCVCN-PXWHQEPISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1638.96
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccccc3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: GOMAAJAFGSHVNE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.46, ALogP 2.38, HBA 5, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)c1
InChIKey: ULKKJYYKRHOGQU-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.38, ALogP 5.37, HBA 4, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(Cl)c1
InChIKey: BOYHFRMRSLOWLL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by colorimetric analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 403.87, ALogP 4.75, HBA 4, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(C)C3
InChIKey: WXJHHZUCAOQHEW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 344.42, ALogP 3.57, HBA 6, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](O)CO)cc1
InChIKey: ZFBZVUBZCNSMDT-XXHYDFKDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.216 nM (pChEMBL 9.670000076293945)
Descriptors: MW 606.74, ALogP 2.21, HBA 9, HBD 4, PSA 154.86, QED 0.25
Compound (SMILES): Cc1c(C(C)n2cnc3ncc(-c4ccncc4)nc32)ccc2ncccc12
InChIKey: JVGKUMHPYPYEAK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 366.43, ALogP 4.35, HBA 6, HBD 0, PSA 69.38, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(-c2nncn2C)n1
InChIKey: PZUUJWLFMCLFCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 309.33, ALogP 2.14, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CC1
InChIKey: DXXBABLKRGNIHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.97, ALogP 4.27, HBA 7, HBD 1, PSA 85.95, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)cc1
InChIKey: LJWVVYZQWYGXOF-CPNJWEJPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 360.44, ALogP 1.62, HBA 6, HBD 2, PSA 97.02, QED 0.62
Compound (SMILES): CSC(=N)c1cccc(-c2ccccc2)c1
InChIKey: FFOHBJQKLAITMG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.33, ALogP 4.04, HBA 2, HBD 1, PSA 23.85, QED 0.61
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C1CCCCC1
InChIKey: DOMYARKINMHNKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 609.82, ALogP 6.01, HBA 7, HBD 2, PSA 99.15, QED 0.24
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(=O)O)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: KZMXPGKGZSQQOW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 552.61, ALogP 1.69, HBA 8, HBD 3, PSA 161.46, QED 0.3
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ccc1N1CCC(C2c3c(F)cccc3-c3cncn32)CC1
InChIKey: RXSDNHQKAZYNHA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.53, ALogP 5.22, HBA 5, HBD 0, PSA 38.88, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nncn3C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FJRUGVLXDDUFJH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.48, ALogP 1.46, HBA 9, HBD 1, PSA 119, QED 0.52
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(N2C[C@H]3COC[C@H]3C2)ccc1OCc1ccccc1
InChIKey: QFWJTAWHWVJZRW-KDURUIRLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.48, ALogP 3.39, HBA 6, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): C#CCN(C)Cc1ccc(C)cc1C
InChIKey: HQMCXIHINNMMFV-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 187.29, ALogP 2.37, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CS(=O)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: FVYJLIRKASYURP-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.96, ALogP 3.7, HBA 5, HBD 0, PSA 72.27, QED 0.58
Compound (SMILES): C/N=C1/S/C(=C\c2cc(OC)c(O)cc2Br)C(=O)N1C
InChIKey: MFKAWCSLCKTBAY-JSYAVDNYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 357.23, ALogP 2.7, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CN[C@H]1CCN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C1
InChIKey: IEIOWRUNQAFZKJ-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.54, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(I)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: SCGBKODIOGUYPR-BHBWVORQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 472.22, ALogP -2.15, HBA 11, HBD 4, PSA 188.7, QED 0.36
Compound (SMILES): NCc1cc2ccc(Br)cc2c(=O)[nH]1
InChIKey: NEEKWISBTJKQKF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 253.1, ALogP 1.75, HBA 2, HBD 2, PSA 58.88, QED 0.81
Compound (SMILES): Nc1ncnc2c1c(SCCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: KQGPPZSMLKUHSW-XWXWGSFUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.54, ALogP -0.42, HBA 12, HBD 4, PSA 188.7, QED 0.31
Compound (SMILES): Oc1cc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc(O)c1O
InChIKey: UPDJYWZNZKMPDX-SRZZPIQSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.38, ALogP 3.98, HBA 5, HBD 3, PSA 85.94, QED 0.49
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(Cl)c3)sc2n1
InChIKey: PZHJPZUPEVRKSR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.02, ALogP 3.75, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): COc1ccccc1C(Sc1cccc[n+]1[O-])C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: IOBVLNXMCCUUOR-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 435.33, ALogP 5.11, HBA 4, HBD 1, PSA 65.27, QED 0.33
Compound (SMILES): CO[C@@H](C)COc1cc(C)nc(C(=O)Nc2nc(C)cs2)c1
InChIKey: NOJXJFRXOZTARD-NSHDSACASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 321.4, ALogP 2.82, HBA 6, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): O=S(=O)(NCc1ccc(-c2cccnc2)cc1)c1cc2ccccc2[nH]1
InChIKey: UWALDXIKYJKLLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.44, ALogP 3.71, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): O=C(Cn1cnc2c(cnn2C2CCS(=O)(=O)C2)c1=O)c1ccc2c(c1)OCO2
InChIKey: AFQKGJUEYFWDSH-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.42, ALogP 0.56, HBA 10, HBD 0, PSA 122.38, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3cc(C(F)(F)C(C)(C)C)on3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: GQTIEAZUGBWSBC-NTISSMGPSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 550, ALogP 7.28, HBA 6, HBD 2, PSA 118.46, QED 0.27
Compound (SMILES): CNCC(O)CN1CCCc2c(Br)cccc2C1
InChIKey: GZTVJRFXUYBGTK-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 313.24, ALogP 1.78, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CC(CO)CO)cc21
InChIKey: IQYYEUAXOYIPHT-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.52, ALogP 3.48, HBA 5, HBD 3, PSA 78.51, QED 0.41
Compound (SMILES): CC(=O)N(Cc1ccc(OCc2ccccc2)cc1)C(C(=O)NC12CC3CC(CC(C3)C1)C2)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: MWAGCBXSLRYTRA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 640.18, ALogP 7.27, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCC4CCC4)c(CN)c3)ccc12
InChIKey: COAPMJAWQNAPQG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 347.46, ALogP 4.43, HBA 4, HBD 2, PSA 74.16, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2\C(=O)c3ccccc3-c3ccccc32)cc1
InChIKey: BBFDLPXZCQRKEY-XDOYNYLZSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.44, ALogP 3.54, HBA 4, HBD 1, PSA 75.6, QED 0.71
Compound (SMILES): CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: XQRSNCKRPPWCKU-MLMVTELGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1045.73
Compound (SMILES): CC(=O)/C(C#N)=N\Nc1ccccc1
InChIKey: OHHMFUWOGBCGKS-RAXLEYEMSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 187.2, ALogP 1.57, HBA 4, HBD 1, PSA 65.25, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)C4CCOCC4)[C@@H](C)C3)c2C)cn1
InChIKey: DCCKBSBCTWLIIY-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GAL4-fused RORgammat LBD (247 to 497 residues) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity incubated for 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 2.45, HBA 8, HBD 1, PSA 104.96, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccccc1
InChIKey: JGZCBTCSGBVTEJ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 546.05, ALogP 5.81, HBA 7, HBD 2, PSA 118.37, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(C(F)(F)F)Nc2nc3ccccc3n2C1c1ccco1
InChIKey: BIFOEFHLFLMIBN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 377.32, ALogP 4.02, HBA 6, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): Cc1c(CO)cccc1-c1ccc2nc(-c3ccc(Cl)cc3)cn2c1
InChIKey: VZLRCZDREWSVNK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.83, ALogP 5.12, HBA 3, HBD 1, PSA 37.53, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XRGLTOQIOYFGSN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.52, ALogP 1.6, HBA 8, HBD 1, PSA 122.43, QED 0.49
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)c2cnn(C(C)C)c2c1
InChIKey: HMUSHSCLMFPVJR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4ccnc(NC5CCCCC5)c4c3)nnc21
InChIKey: JVSVOIZZHBUDNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.5, ALogP 3.91, HBA 8, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XDDDOLQEZBJWFZ-LZCJLJQNSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 100.71 nM (pChEMBL 7)
Descriptors: MW 250.17, ALogP 1, HBA 6, HBD 3, PSA 144.69, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4ccccc4)cc3)ncc2F)c1
InChIKey: KJOPGHWZDIRJIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 574.71, ALogP 6.41, HBA 8, HBD 4, PSA 100.2, QED 0.09
Compound (SMILES): O=C1Nc2cc(F)ccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: HICLWTCVFGPCRU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.41, ALogP 2.28, HBA 4, HBD 2, PSA 78.09, QED 0.81
Compound (SMILES): Cc1c(Cc2ccccc2)nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c12
InChIKey: OHRGPVGRFVENSA-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.37, ALogP 3.5, HBA 5, HBD 1, PSA 93.3, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: FQHKPLKVCZNGIO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 616.72, ALogP 4.75, HBA 9, HBD 0, PSA 128.53, QED 0.24
Compound (SMILES): O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCC(C3CC3)C2)c1
InChIKey: XSDOLOPLLGGSCB-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.91, ALogP 1.25, HBA 5, HBD 2, PSA 115.89, QED 0.65
Compound (SMILES): O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1ccccc1
InChIKey: CTMRZUKFSUFWCE-FMQUCBEESA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 352.42, ALogP 3.12, HBA 4, HBD 2, PSA 78.76, QED 0.55
Compound (SMILES): CNc1nc2[nH]c(=O)cc(O)c2s1
InChIKey: VOVRAHNUMSFRIG-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 197.22, ALogP 0.73, HBA 5, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
InChIKey: MGYKQIPEDNUURC-AYMGLQIESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1790.04
Compound (SMILES): O=C(O)Cc1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: JVEMRKXQAFZVBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 543.44, ALogP 5.93, HBA 5, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): O=C(O)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: OPTDAYWBFJRIGB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 293.71, ALogP 1.97, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): COc1ccc2cc(C(=O)NC3C(=O)Nc4ccccc43)cnc2c1
InChIKey: VGRTUKZPKONFDY-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 333.35, ALogP 2.67, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): c1ccc(-c2ncnc3ccc(-c4cnc5ccccc5c4)cc23)cc1
InChIKey: TUVDBYMABYAKCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 333.39, ALogP 5.51, HBA 3, HBD 0, PSA 38.67, QED 0.43
Compound (SMILES): O=C(N[C@H](CCN1CCCC1)c1cccc(F)c1)c1ccc(-c2ccnc(F)c2)cc1
InChIKey: WZRDOVBMIMWKMY-HSZRJFAPSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.49, ALogP 4.98, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(NC(C)=O)c4)ccc3s1)CCNC2
InChIKey: QZPFDEMBWPKUST-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 550.71, ALogP 4.26, HBA 9, HBD 4, PSA 117.27, QED 0.22
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: YBADZSDMUIMGGW-XLFILICESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 686.43, ALogP -1.93, HBA 20, HBD 6, PSA 318.65, QED 0.12
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)nc3n2)cc1Cl
InChIKey: SCDXUQVBOQAZTC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.98, ALogP 2, HBA 8, HBD 0, PSA 92.51, QED 0.53
Compound (SMILES): Cc1nn2c(=O)cc(C3CCCC3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: FVSUJXDUOMTDLI-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.82, ALogP 4.31, HBA 3, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): C=C(C(N)=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)C(N)Cc1c(C)cc(O)cc1C)c1ccccc1
InChIKey: IPPUMPUWHRNDMW-YAZDEAJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.0109 nM (pChEMBL 10.960000038146973)
Descriptors: MW 599.73, ALogP 2.35, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: JTWOOMZOUKWBEO-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 573.44, ALogP 6.46, HBA 4, HBD 4, PSA 124.18, QED 0.17
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C(F)(F)F
InChIKey: SVDQGCKCWFNTHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 535.53, ALogP 4.69, HBA 6, HBD 0, PSA 88.52, QED 0.38
Compound (SMILES): [2H]C1([2H])CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)N(C5CC5)C([2H])([2H])[2H])cc4)cnc3N)cc21
InChIKey: IFTJEMBCNXZLST-NJFDCKJNSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4ccccc4s3)c3c(N)ncnc32)C1
InChIKey: HLRISBLSHWIQBN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 375.46, ALogP 3.46, HBA 6, HBD 1, PSA 77.04, QED 0.56