lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(F)c(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: PKVKJUWOHXPGCE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.43, ALogP 5.19, HBA 6, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3cccc(Cl)c3)c2c1
InChIKey: CCOJWPKNKDXSEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.85, ALogP 5.07, HBA 4, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1
InChIKey: FQBRQRVXPUQKLG-IYARVYRRSA-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 384.53, ALogP 2.74, HBA 6, HBD 1, PSA 65.77, QED 0.88
Compound (SMILES): Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1
InChIKey: DENWVAYZRYZBAE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-tagged HER2 (679 to 1255 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) as substrate measured after 45 minutes by Kinase-Glo luminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 512.94, ALogP 8.15, HBA 6, HBD 2, PSA 73.06, QED 0.23
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)F)nc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: DKJANHCLDDZJRY-HSZRJFAPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 534.49, ALogP 4.44, HBA 5, HBD 1, PSA 74.77, QED 0.45
Compound (SMILES): FC1(F)CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: RACFSMUYWZWUMF-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.35, ALogP 4.83, HBA 8, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O
InChIKey: JNLNEIIZZQABDP-ZBWGKUOUSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Leishmania major
UniProt: Q4QEW7
Assay: Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured after 60 secs
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.43, ALogP 0.94, HBA 10, HBD 0, PSA 134.8, QED 0.35
Compound (SMILES): CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1
InChIKey: BIHPJIJLDNUDGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001170a RORC
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.52, ALogP 5.08, HBA 5, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: UIAYOLLUEZBQEH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.59, ALogP 5.48, HBA 7, HBD 1, PSA 69.54, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cn1
InChIKey: RJKNDLPQGKNRPC-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.5, ALogP 4.8, HBA 6, HBD 1, PSA 87.9, QED 0.53
Compound (SMILES): C#CCn1ccc2cc(OC(=O)N(CC)CC)ccc21
InChIKey: JPUOWSKCDOYOOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 = 16520 nM (pChEMBL 4.78000020980835)
Descriptors: MW 270.33, ALogP 3.12, HBA 3, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): O=C1CCc2cc(CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3
InChIKey: OGYOGAQPTWQGQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 196.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 458.43, ALogP 4.97, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)Nc2c(Cl)cncc2Cl)cc1OC
InChIKey: NTYCZROBEUBTBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.24, ALogP 5.13, HBA 6, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: GNLJYRPSSVHMAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 2 hrs by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.96, ALogP 7.63, HBA 5, HBD 3, PSA 78.94, QED 0.26
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3c(c2)OCO3)cc1
InChIKey: KVDSFFBOMXAIBM-AYSLTRBKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 515.61, ALogP 5.12, HBA 6, HBD 1, PSA 77.46, QED 0.31
Compound (SMILES): CCCCCCCCOC1OCC(CNC(=N)N2C[C@@H](O)[C@H](O)[C@@H](O)C2)O1
InChIKey: WJKRVTGHUKNLFU-KGFUMZNHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 5 mins followed by p-nitrophenyl-beta-D-galactopyranoside substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.49, ALogP -0.01, HBA 7, HBD 5, PSA 127.5, QED 0.2
Compound (SMILES): CN(C)CCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: JESVJQKIAGLWLN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 260.3, ALogP 1.2, HBA 5, HBD 1, PSA 71.25, QED 0.87
Compound (SMILES): O=c1cc(Sc2ccc(-c3ccc(F)cc3)cc2)[nH]c(=O)n1O
InChIKey: ZGVHBCQIOBUKGW-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 2.73, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Fc1cccc(-c2ccccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: UMUZVNFDBCKQQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by TopCount scintillation counting method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 431.53, ALogP 5.87, HBA 2, HBD 1, PSA 22.27, QED 0.41
Compound (SMILES): Oc1cc(-n2cccn2)ccc1-c1ccc(OC2CCNCC2(F)F)nn1
InChIKey: FJJWYYDKYYXUFG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Modulation of human SMN2 level in NSC34 cells by ELISA
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 373.36, ALogP 2.41, HBA 7, HBD 2, PSA 85.09, QED 0.73
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cnc(-c2ccc(Br)cc2)c1
InChIKey: ITPARZYGSONKCO-OAQYLSRUSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of recombinant human ABHD6 expressed in HEK293 cells by AmplifuTM red dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.35, ALogP 5.13, HBA 4, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)cc1
InChIKey: LAHZDPVQRHGSED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.5, ALogP 5.84, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12
InChIKey: RSPDBEVKURKEII-ZCFIWIBFSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation in presence of H2O2/NaCl measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 252.3, ALogP 0.96, HBA 5, HBD 2, PSA 75.7, QED 0.78
Compound (SMILES): CCN(Cc1ccncc1)C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FFGSLXUZHVBGFN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Fluor de Lys-Green as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.61, ALogP 4.96, HBA 5, HBD 2, PSA 71.25, QED 0.4
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1)NO
InChIKey: HIBFWBPZRMFMRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 433.51, ALogP 4.67, HBA 6, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): O=C(c1ccc(-c2cccc(CO)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: ZTKZDUOBYIMGIN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 364.34, ALogP 4.26, HBA 4, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): Cc1cc(C#Cc2ccccn2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: JXOLKFFXRIEMQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 624.79, ALogP 5.62, HBA 9, HBD 2, PSA 123.33, QED 0.22
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(CCNC(=O)c3cc(Cl)ccc3OC)cc2)cc1
InChIKey: ZVJMBZPPJPIYMZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 488.99, ALogP 3.81, HBA 5, HBD 2, PSA 93.73, QED 0.45
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCC1CCCCC1
InChIKey: KSDRHPJGPMSWBC-KUNNGYQLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 755.91, ALogP 4.62, HBA 8, HBD 6, PSA 184.19, QED 0.13
Compound (SMILES): COC(=O)c1onc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: NNVJBSBTDIEEHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 3.34, HBA 6, HBD 0, PSA 86.47, QED 0.65
Compound (SMILES): CC(C)[C@H](C(=O)O)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DILNQMHVNKSRRP-WHVWYTALSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.55, ALogP 0.25, HBA 8, HBD 5, PSA 164.83, QED 0.35
Compound (SMILES): CCCNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: LBUQFEGLLFOVCL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 439.88, ALogP 5.15, HBA 6, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): O=C(O)CCCC(=O)Nc1cc(Nc2ccccc2)ncn1
InChIKey: ACTXRPZBCPTJSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR del 747-750 mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 300.32, ALogP 2.41, HBA 5, HBD 3, PSA 104.21, QED 0.73
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)c1
InChIKey: LDOFFBDPIFZNNG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.34, ALogP 4.04, HBA 8, HBD 2, PSA 104.34, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5)CC4)cccc3[nH]2)cc1
InChIKey: MNUIAJNCYZIPPI-IOLXHVLYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 577.69, ALogP 1.41, HBA 11, HBD 5, PSA 156.02, QED 0.23
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3cc(C)nc(C)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: AHJDRLOYSNWEDK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 454.89, ALogP 6.61, HBA 6, HBD 2, PSA 89.28, QED 0.35
Compound (SMILES): CCCCCCC(O)CCCCC(=O)O
InChIKey: JSSMLGKWQYPKBS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3sc(-c4ccc(Cl)cc4)cn3n2)cc1
InChIKey: DNGYZARPLVYBRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human His6-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by ELISA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.82, ALogP 4.79, HBA 5, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): C#Cc1cccc(Nc2c(N)sc3ccccc23)c1
InChIKey: DOPUQCGCXVSPBM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 264.35, ALogP 4.21, HBA 3, HBD 2, PSA 38.05, QED 0.68
Compound (SMILES): O=c1cc(Cc2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)[nH]c(=O)n1O
InChIKey: OVEKLHIBTQKJCI-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.3, ALogP 4.07, HBA 4, HBD 2, PSA 75.09, QED 0.49
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: WMDXVGYOAFEKRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 592.75, ALogP 4.88, HBA 9, HBD 2, PSA 90.79, QED 0.22
Compound (SMILES): Cc1cc(-c2nc(F)cc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: FSAAUDBBMWQIGV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 386.79, ALogP 5.46, HBA 5, HBD 2, PSA 76.97, QED 0.46
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3cccc(F)c3)cn2)c1
InChIKey: ZJSZJNLCAOPVEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 297.29, ALogP 2.83, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): C[C@@H]1CC[C@H]2C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4
InChIKey: FSOKCGWDPWOLON-VWDYGGEKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 952.02, ALogP 7.47, HBA 14, HBD 3, PSA 199.72, QED 0.09
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc(F)c(F)c1
InChIKey: WLZVWTDHVAZUKS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 276.31, ALogP 4.51, HBA 3, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): Nc1ccccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1
InChIKey: UFYNFCHEWIBNTM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 349.33, ALogP 4.35, HBA 4, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: QCZAWDGAVJMPTA-RNFRBKRXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using 2OG as substrate assessed as 2OG conversion to 2HG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.74, ALogP 4.31, HBA 6, HBD 2, PSA 75.62, QED 0.56
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2csc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: ZNKBYOAOGUGDDM-RFZPGFLSSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.32, ALogP 4.74, HBA 7, HBD 2, PSA 75.62, QED 0.64
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)C1
InChIKey: WAKHXUADXXTOJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 523.64, ALogP 4.81, HBA 8, HBD 2, PSA 87.55, QED 0.25
Compound (SMILES): Clc1ccccc1[C@]1(Cn2ccnc2)OC[C@@H](OCc2ccc(-c3ccncc3)cc2)CO1
InChIKey: LZFMDQXLBZEQRN-OJBMAJLDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells assessed as reduction in cortisol level preincubated for 60 mins followed by 11-deoxy cortisol substrate addition and measured after 12 hrs by LC-MS method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 461.95, ALogP 5.08, HBA 6, HBD 0, PSA 58.4, QED 0.38
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)c(F)c1
InChIKey: YZPRNUIZJURTKK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 338.32, ALogP 4.49, HBA 5, HBD 2, PSA 76.97, QED 0.58
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Br)c2)oc2c1cc(O)c1ccccc12
InChIKey: DNCIZYCIXXGYLY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 411.25, ALogP 5.9, HBA 4, HBD 1, PSA 59.67, QED 0.43
Compound (SMILES): C#CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: OJTZTGYZOSEBEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 326.81, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.42
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3CC3)cc12
InChIKey: FCMQETKKLCRLFP-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPSW assessed as reduction in Abeta40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.88, ALogP 3.95, HBA 7, HBD 2, PSA 111.72, QED 0.63
Compound (SMILES): CC(C)(C)C1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIKey: VRLLUDPWEDVARZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.47, ALogP 3.76, HBA 4, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCOCC4)cc3C)ncc2Cl)c1
InChIKey: COBJXWZGUMNYEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant N-terminal GST-tagged human JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 523.04, ALogP 5.15, HBA 8, HBD 3, PSA 100.64, QED 0.23
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(-c2ccc(OCCN3CCCC3)cc2C)[se]1
InChIKey: LTAKPMVSYSLOEH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.45
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CN(Cc5ccccc5)Cc5cn(CCOCCOCCOc6ccc(-c7cc(=O)c8cc(C)ccc8o7)cc6)nn5)nn4)cc3)cc(=O)c2c1
InChIKey: NIMAMSMOJAYPBH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1002.14
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F
InChIKey: SSCPZMVDBVQQMX-XDHUDOTRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 475.55, ALogP 3.11, HBA 7, HBD 2, PSA 109, QED 0.6
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: DSUJZPQYEUITAA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 574.7, ALogP 5.35, HBA 6, HBD 3, PSA 118.53, QED 0.26
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1Cl)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: KOXSBKCMCALSEV-MRXNPFEDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 674.09, ALogP 6.44, HBA 5, HBD 2, PSA 107.02, QED 0.09
Compound (SMILES): C/N=C(\NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C
InChIKey: VJVSLEMAEKKJBG-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 858.01, ALogP -2.39, HBA 10, HBD 10, PSA 291.57, QED 0.03
Compound (SMILES): Cc1ccc2oc(-c3ccc(Br)cc3)cc2c1
InChIKey: HMEMDKCPIAGVKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.16, ALogP 5.17, HBA 1, HBD 0, PSA 13.14, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)N[C@@H]2C(O)O[C@@H](CO)[C@H](O)[C@H]2O)c(O)c([N+](=O)[O-])c1
InChIKey: ZGFNZNKKSLXOPU-QIKLQOPLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.37, ALogP -3.13, HBA 11, HBD 8, PSA 254.81, QED 0.13
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1
InChIKey: UQVSSWJZBFXFEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 313.74, ALogP 3.5, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: YINGWNJNYQVQBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 234.19, ALogP -0.35, HBA 6, HBD 3, PSA 143.76, QED 0.36
Compound (SMILES): O=C(O)c1ccnc(-n2nc(-c3ccccc3Cl)cc2O)c1
InChIKey: CXXOKDSMTHKIAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.72, ALogP 2.99, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N3CCN(C)CC3)nc2cc1OCc1ccccc1
InChIKey: IQOQMPJXSXBXJK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 548.69, ALogP 4.03, HBA 9, HBD 0, PSA 83.5, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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](CC(=O)O)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C
InChIKey: UHHXODGSMXQSKS-QVJUSLJMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 4064.54
Compound (SMILES): CN(C)CCOc1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cn1
InChIKey: NEWWJMLDJTYMCU-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 3.2, HBA 8, HBD 1, PSA 115.71, QED 0.37
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccnc3ccccc13)CC2
InChIKey: VKNHMOVYMQVLKC-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 HEKT cell membranes
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 405.5, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.59
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCOCC1
InChIKey: JLLMGLKMXOUBKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.47, ALogP 2.07, HBA 7, HBD 1, PSA 85.17, QED 0.86
Compound (SMILES): Cc1nnc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)o1
InChIKey: MJUWSIUSBHFJLY-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.44, ALogP 0.27, HBA 9, HBD 1, PSA 129.09, QED 0.64
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: WDIAVAHFUXIEBO-INVSNAKLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.65, ALogP 4.3, HBA 7, HBD 3, PSA 84.87, QED 0.41
Compound (SMILES): CCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: TXWNXKWLAPMNOZ-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 504.72, ALogP 5.17, HBA 7, HBD 2, PSA 69.45, QED 0.42
Compound (SMILES): CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(N)=O)cnc12
InChIKey: SNVFFECYFQEWTL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 2.23, HBA 6, HBD 3, PSA 97.34, QED 0.69
Compound (SMILES): COc1ccc(-c2c(-c3ccnc(NC(C)=O)c3)[nH]c3cccnc23)cn1
InChIKey: XODSKPZUYKGNMW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 T204D mutant (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.39, ALogP 3.65, HBA 5, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCCO2
InChIKey: BQJAXDLUOXTAPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.52, ALogP 5.01, HBA 4, HBD 1, PSA 46.09, QED 0.61
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(S(N)(=O)=O)cc4)c2)C(C)C(C)(C)C3)n1
InChIKey: NDGLLPOCZPDBBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 502.64, ALogP 5.1, HBA 7, HBD 2, PSA 115.79, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(OC)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1
InChIKey: WOQOZRHVLYUXPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human ASK1 expressed in HEK293/AP1-Luc cells assessed as reduction in p38 phosphorylation after 18 hrs by HTRF assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 394.44, ALogP 2.54, HBA 7, HBD 2, PSA 111.03, QED 0.66
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: MXRDODCDBFHGBL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holding potential measured after 600 secs by patch clamp method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.93, ALogP 3.62, HBA 6, HBD 1, PSA 90.29, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OCC=C(C)C)c(OC)c3)coc2c1
InChIKey: ZMHPYTBAMHMURX-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 396.44, ALogP 4.83, HBA 6, HBD 0, PSA 67.13, QED 0.53
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: CPONOLJSMXHPCO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 462.39, ALogP 4.56, HBA 8, HBD 2, PSA 112.3, QED 0.53
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@H](C(N)=O)CC4)c23)CC1
InChIKey: APLFXDJBXZUPOM-BIAGXBKMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.53, ALogP 3, HBA 5, HBD 3, PSA 99.93, QED 0.74
Compound (SMILES): CC(C)(O)C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: GASNTBIEMYHTOJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 488.42, ALogP 4, HBA 6, HBD 1, PSA 73.97, QED 0.59
Compound (SMILES): C[Si](C)(C)c1c(-c2ccc(F)cc2)noc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HUIVTVNXFLMXLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52
Compound (SMILES): FC(F)(F)COc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: WHMPVBWIYHEQGL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.36, ALogP 4.74, HBA 6, HBD 1, PSA 81.51, QED 0.41
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)cc1
InChIKey: HCRBXHUWIKZWJX-GYHWCHFESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by Lineweaver-Burk plot analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.55, ALogP 4.39, HBA 5, HBD 1, PSA 77.45, QED 0.53
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: ACLXKIHIMONNBV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 464.39, ALogP 5.15, HBA 6, HBD 2, PSA 75.62, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3cccs3)n2-c2ccccc2)cc1
InChIKey: FRVIHPRXADRXCS-VZCXRCSSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by Lineweaver-Burk plot analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 413.55, ALogP 4.15, HBA 6, HBD 1, PSA 77.45, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O
InChIKey: RXIDFFRBAOKORP-UMJHXOGRSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 83470 nM (pChEMBL 4.079999923706055)
Descriptors: MW 262.26, ALogP 0.7, HBA 3, HBD 3, PSA 95.5, QED 0.74