lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Br)cccc1-c1ccccc1
InChIKey: DOVVDWNVXDWORW-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 750.7, ALogP 5.54, HBA 8, HBD 2, PSA 127.52, QED 0.2
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: AYFFWGHTVVFMSI-YHBQERECSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 551.66, ALogP 4.66, HBA 7, HBD 4, PSA 112.82, QED 0.32
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cncnc1)NC(=O)C2=C(C)C
InChIKey: NACJPVGZVWUUSI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.49, ALogP 3.7, HBA 6, HBD 2, PSA 110.28, QED 0.59
Compound (SMILES): CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccccc1
InChIKey: KJDSZALOAPOBHT-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine IAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.43, ALogP 3.29, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ncc(CNc3ccccc3)s2)cc1
InChIKey: JZPSEMSTEACWBZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.56, ALogP 4.52, HBA 6, HBD 4, PSA 109.14, QED 0.29
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)cc1Br
InChIKey: UOFCWAPWSRBYLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 74360 nM (pChEMBL 4.130000114440918)
Descriptors: MW 481.37, ALogP 5.89, HBA 3, HBD 2, PSA 46.28, QED 0.37
Compound (SMILES): Cc1cc(-c2nccn2Cc2ccn(C)n2)cn(C)c1=O
InChIKey: PPWGNCURIQQIRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.34, ALogP 1.34, HBA 6, HBD 0, PSA 57.64, QED 0.73
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccccn2)n1)c1nccs1
InChIKey: RQIJTDUMSZUTGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 444.52, ALogP 3.07, HBA 10, HBD 2, PSA 104.88, QED 0.46
Compound (SMILES): CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1F
InChIKey: WORLSQOIFHQYBK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.53, ALogP 3.53, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)C
InChIKey: OUIVJQKVNBVXQT-JLLPCOHGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 508.62, ALogP 1.38, HBA 5, HBD 4, PSA 141.83, QED 0.43
Compound (SMILES): COc1cccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: NLSULBLCONKOIY-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 595.1, ALogP 6.73, HBA 8, HBD 2, PSA 101.5, QED 0.16
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1F
InChIKey: OVOYFFMFJBJCRU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.5, ALogP 3.28, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(C3CC(N4CCCC4c4ccccc4C4CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: BLJXKCJITJILDN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 874.08, ALogP 8.93, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): O=C1NCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: XBWKVZHZUZNMJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.39, ALogP 2.42, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(C(C)C)cc1
InChIKey: NIEQVDJMJJQSTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 392.5, ALogP 5.36, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): N[C@H](CNC(=O)P(=O)(O)O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NIIGYLADEADHLF-GFCCVEGCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.39, ALogP 0.97, HBA 6, HBD 5, PSA 168.05, QED 0.37
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: RCNGQOHVHFXGHM-RUZDIDTESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 548.41
Compound (SMILES): CCCCC/C=C\[C@@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: PIXIFXDTGSNYLW-QUMJFYJXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor stably expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 5 mins by Lance Ultra cAMP assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3nccc(-c4ccncc4)c3c2)c1)c1ccccc1F
InChIKey: OTZZJPMGWMLCHQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation in human OVCAR-8 cells assessed as reduction in pAKT level incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.5, ALogP 5.3, HBA 5, HBD 1, PSA 84.84, QED 0.39
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@@H](NC(=O)C(F)(F)F)c3ccc(Cl)cc3)C[C@@H]21
InChIKey: OIVYKBGLNUZDRV-QYXZOKGRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 553.97, ALogP 2.08, HBA 5, HBD 3, PSA 131.4, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: ISRKEJPJZSCMOM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 544.45, ALogP 5.63, HBA 6, HBD 2, PSA 97.39, QED 0.31
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: JAFACPHVTVEYNN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 483.55, ALogP 5.01, HBA 6, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N/C(=C\C(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: FLCGICGONGDUOI-BOPFTXTBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.98, ALogP 5.44, HBA 7, HBD 0, PSA 69.37, QED 0.38
Compound (SMILES): CC(=O)N1CCC(Nc2cc3c(cn2)C(C)(C)CN(C[C@@H](O)[C@@H]2Cc4ccccc4CN2)C3=O)CC1
InChIKey: XYWYBTMWNJNVPU-LOSJGSFVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: PRMT5 Cell Target Engagement (TE) Assay: The PRMT5 TE assay is a biomarker assay for identifying compounds that inhibit symmetric dimethylation of arginine (SDMA) of PRMT5 substrates. This assay detects symmetrically dimethylated nuclear proteins using high content imaging technology. Detection of the expression of symmetrically dimethylated nucleo proteins is through a mixture of primary rabbit monoclonal antibodies to SDMA (CST 13222), which in turn recognized by an Alexafluor 488 dye-conjugated anti-rabbit IgG secondary antibody. The IN Cell Analyzer 2200 measures nuclear Alexafluor 488 fluorescent dye intensity that is directly related to the level of expression of symmetrically dimethylated nuclear proteins at the single cell level. Nuclear AF488 dye intensities are compared to the mean value for DMSO treated cells (MIN) to report percent of inhibition for each compound-treated well.In this assay, the cell potency (EC50) of each compound was determined from a ten point (1:3 serial dilution; top compound concentration of 10000 nM) titration curve using the following outlined procedure. Each well of a BD falcon collagen coated black/clear bottom 384-well plate was seeded with 4000 MCF-7 cells and allowed to attach for 5 hours. Media from cell plate was removed at 0.5 mm above the bottom of the plate and replaced with 30 μL of fresh media containing 1.2× compounds in 0.1% DMSO. Cells were treated for 3 days in 37° C. CO2 incubator. On day 3, cells were fixed with Cytofix, permeablized with 0.4% Triton-X-100/Cytofix, and washed with D-PBS without Ca/Mg. Cells were blocked with Licor Odessey blocking reagent for one hour at room temperature, followed by incubation with anti-SDMA (1:1000) antibody at 4° C. overnight. 1° antibody was removed, followed by three washings with DPBS without Ca/Mg and 0.05% Tween20. Hoechst (5 μg/ml), Cell Mask deep stain (1:2000) and Alexa488-conjugated goat anti-rabbit IgG (2 μg/mL) was added for 1 hour at room temperature. A final washing step (three washes) was performed before sealing plate for imaging on In Cell Analyzer 2200. Images from analyzer were uploaded to Columbus (at WP) for image analysis. IC50 values were determined by 4 parameters robust fit of percent fluorescence units vs. (Log10) compound concentrations.
Measurement: EC50 = 3895 nM (pChEMBL 5.409999847412109)
Descriptors: MW 491.64, ALogP 2.31, HBA 6, HBD 3, PSA 97.8, QED 0.59
Compound (SMILES): CC(=O)N1CCCC(Cn2ccnc2-c2cc(C)c(=O)n(C)c2)C1
InChIKey: GCMYLTIOPQHAAA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.42, ALogP 1.82, HBA 5, HBD 0, PSA 60.13, QED 0.86
Compound (SMILES): Cc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIKey: UEUDKBQPPOSARU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 320.35, ALogP 4.2, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): Cc1cc(C(C)(O)C#Cc2cc3n(n2)CCCN3c2ccnc(Nc3ccc4c(c3)OCO4)n2)no1
InChIKey: AOEDJUICCTZLIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 485.5, ALogP 3.24, HBA 11, HBD 2, PSA 123.59, QED 0.42
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCCNC1)CCCCCOc1ccccc1CN3
InChIKey: UEBSTEGTOAOQHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 139.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 463.63, ALogP 4.23, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1Cl
InChIKey: MKFFNEABSLQYPM-MRXNPFEDSA-N
Target: P2X2/P2X3 receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X2/3 receptor
Measurement: IC50 = 547.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 501.03, ALogP 3.73, HBA 7, HBD 1, PSA 90.9, QED 0.62
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccoc1
InChIKey: KWCGGCJXFIVNIW-ZLNRFVROSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 461.52, ALogP 1.66, HBA 5, HBD 3, PSA 125.87, QED 0.47
Compound (SMILES): COC(CF)COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: SAMIYVQLNQQZGC-CFMCSPIPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.42, ALogP 2.09, HBA 6, HBD 1, PSA 104.55, QED 0.66
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: BGYGRSSHTXJHIC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 401.88, ALogP 3.52, HBA 7, HBD 1, PSA 81.29, QED 0.57
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCN)cc1)c1ccccc1
InChIKey: QSTBDQQOGIXUHJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ERbeta (unknown origin) by renilla luciferase assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.65, ALogP 6.25, HBA 4, HBD 3, PSA 67.51, QED 0.2
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCNC(=N)N)nn3)CN2C1=O
InChIKey: HNVXASMBDVOKKN-SQASVEABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 8.61 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1243.45
Compound (SMILES): Cc1cc(C(N)=O)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: NMBPINFRTFCTEF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.39, ALogP 2.49, HBA 5, HBD 2, PSA 99.24, QED 0.75
Compound (SMILES): O=C(Oc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccccc1
InChIKey: LSDHARHCJRQXNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 51450 nM (pChEMBL 4.289999961853027)
Descriptors: MW 368.44, ALogP 4.62, HBA 3, HBD 2, PSA 54.12, QED 0.41
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN4CCCCC4)cc3)nc3ccccc3c2[nH]1
InChIKey: WOLXSWYPZNYPOK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 591.89, ALogP 10.5, HBA 4, HBD 2, PSA 56.84, QED 0.1
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccs2)C(=O)c2ccccc2)cc1
InChIKey: JYTWPVVIHLVBAC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.44, ALogP 3.71, HBA 4, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3c[nH]nc3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)ccn2)c1
InChIKey: NJGHUTXYAAUNPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 586.65, ALogP 6.18, HBA 7, HBD 3, PSA 121.47, QED 0.17
Compound (SMILES): COc1ccc(Cn2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: KXIIWOMODNECDD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 338.41, ALogP 4.14, HBA 5, HBD 2, PSA 67.51, QED 0.73
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(C#N)cc34)nn2)nc(N)n1
InChIKey: VZXSLMMZUNIHCA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.46, ALogP 3.57, HBA 8, HBD 2, PSA 145.88, QED 0.44
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: AWOXPBVKQROPFN-FGANQZDLSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl (1-212) (unknown origin) using BIOTIN-AHXAHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 901.5, ALogP 8.43, HBA 8, HBD 4, PSA 153.32, QED 0.13
Compound (SMILES): Cn1cnnc1CC1(c2cc(NC3CCCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
InChIKey: MWGBAIIIZZHBCD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULV8
Assay: Inhibition of C-Cbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 642.72, ALogP 7.29, HBA 6, HBD 2, PSA 75.08, QED 0.24
Compound (SMILES): COc1ccc2ccc(OCC(=O)N3[C@@H](C)c4cccc(=O)n4[C@H]3c3cc([N+](=O)[O-])ccc3C)nc2c1CC(=O)O
InChIKey: SYFREUZGPARRRF-ADKRDUOOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 558.55, ALogP 3.78, HBA 9, HBD 1, PSA 154.1, QED 0.25
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: FLPJKFBHZBJFGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full length GST-tagged recombinant human ASK1 using MBP as substrate incubated for 20 mins by cell based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 457.51, ALogP 4.44, HBA 7, HBD 1, PSA 90.52, QED 0.48
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)cc3)CC2)cc1OC
InChIKey: ZSKBOWVLCQGNCU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 678.74, ALogP 5.65, HBA 10, HBD 2, PSA 131.81, QED 0.18
Compound (SMILES): ON=Cc1c[nH]c2cc3cnccc3cc12
InChIKey: MAJHBOYILMHFIY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 211.22, ALogP 2.52, HBA 3, HBD 2, PSA 61.27, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: QKRZJXDMGANBTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.5, ALogP 1.97, HBA 5, HBD 3, PSA 110.52, QED 0.49
Compound (SMILES): CN1CC(NC(=O)c2cnc3nc2Nc2ccc(C#N)c(c2)OC/C=C\CN3)C1
InChIKey: NUBZRIXZYLGEIM-IHWYPQMZSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.44, ALogP 1.5, HBA 8, HBD 3, PSA 115.2, QED 0.66
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: VFEBVOTTXRABPE-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 = 5572 nM (pChEMBL 5.25)
Descriptors: MW 558.7, ALogP 4.61, HBA 7, HBD 1, PSA 97.99, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CCCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: MKDFPCJNTGMVKU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 2169 nM (pChEMBL 5.659999847412109)
Descriptors: MW 841, ALogP 9.89, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: KYNIQQFIMSQNOR-QVXXBSHFSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Competitive tight binding inhibition of recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 723.94, ALogP 5.04, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: MGHHWIAFYJLXKW-KXDOSHFCSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 690.9, ALogP 3.57, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): CC(Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cc(Cl)cnc12
InChIKey: VJANIOXYVBRDKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(C2CCCCC2)n1)C(=O)NCc1ccccc1
InChIKey: XRXJMFYWQKEMHA-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 573.14, ALogP 5.76, HBA 4, HBD 5, PSA 122.76, QED 0.07
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)nn1C
InChIKey: UCXRMHAXOYCYFA-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in mouse BaF3-TEL/SYK cells in absence of IL-3 stimulation
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 427.46, ALogP 2.72, HBA 7, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: IRWRSTWQAXLGOU-MLSIMLKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 941.19, ALogP 3.37, HBA 9, HBD 6, PSA 220.5, QED 0.08
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NCC(=O)NO
InChIKey: VIQHVMPYCIWMGB-VMPITWQZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 438.48, ALogP 3.7, HBA 7, HBD 3, PSA 106.12, QED 0.25
Compound (SMILES): C[C@H]1CCCOc2ncccc2C(=O)Nc2cccc(n2)-c2nncn21
InChIKey: ZLAPUFGMEOJBEC-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 phosphorylation in HEK293T cells incubated for 1 hr
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 350.38, ALogP 2.72, HBA 7, HBD 1, PSA 94.82, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)Cc3c[nH]nc3O)C2)c(OC(F)F)n1
InChIKey: SHZFRMXCQTWAAL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 499.52, ALogP 3.5, HBA 6, HBD 3, PSA 120.44, QED 0.44
Compound (SMILES): CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1C
InChIKey: KYCOIXNLEBVXEA-OFVILXPXSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 441.06, ALogP 4.98, HBA 4, HBD 0, PSA 22.61, QED 0.63
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCNC4)cc3c2)cs1
InChIKey: ISMAZTGFKBNGFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 392.41, ALogP 3.57, HBA 4, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3ccccc3n12
InChIKey: UGZBACNXZCGYNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.89, ALogP 3.86, HBA 6, HBD 2, PSA 84.21, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: KFDWPOQDPSJMKK-BHJNBZGJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 4873.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BCWAZJITFUFTAR-QVAPSGOISA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.697 nM (pChEMBL 9.15999984741211)
Descriptors: MW 3943.36
Compound (SMILES): Cc1noc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)n1
InChIKey: OTIZWKWHIOACAK-NJYVYQBISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 477.52, ALogP 0.76, HBA 7, HBD 3, PSA 151.65, QED 0.43
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1
InChIKey: QKUCZMBFGZCLGC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 367.41, ALogP 4.93, HBA 5, HBD 2, PSA 75.72, QED 0.47
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2F)c2oc3ccccc3c12
InChIKey: HFDIQCMAXBQVFD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14B (SINGLE PROTEIN), Homo sapiens
UniProt: O60729
Assay: Inhibition of human CDC14B using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 460.27, ALogP 6.64, HBA 2, HBD 2, PSA 70.67, QED 0.27
Compound (SMILES): O=C(N[C@H]1CNCC12CC2)C(F)(F)Oc1ccccc1
InChIKey: PFGMKAFLEMTIMG-NSHDSACASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 282.29, ALogP 1.53, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccccc1)C(C)(C)C
InChIKey: ZLFZEXHABLXTOC-IKGGRYGDSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.47, ALogP 0.82, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCCO1
InChIKey: WJRLSOGKVAMCRJ-IRJFHVNHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 466.97, ALogP 4.65, HBA 7, HBD 0, PSA 71.29, QED 0.56
Compound (SMILES): CCNC(=O)N1CCCCC(NC(=O)c2cc(NC(=O)c3cc(C)cc(C)c3OC)cc(B(O)O)c2)C1
InChIKey: OORXIOWGDLQGMD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 510.4
Compound (SMILES): Fc1ccc(C(SCCN2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
InChIKey: KXJFRNNOZOHPAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.54, ALogP 4.4, HBA 5, HBD 0, PSA 32.26, QED 0.56
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CC[C@@H](O)C4)ccc3c2O)cn1
InChIKey: ROTOKWNRJPNVEV-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.4, ALogP 1.1, HBA 8, HBD 3, PSA 135.26, QED 0.6
Compound (SMILES): COc1cc2c(cc1OCCCCN1C(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)c3cc(Br)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIKey: CIRGDNJJYOJQCN-QFEZKATASA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to His-tagged LC3B (unknown origin) coupled to CM5 chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 8477 nM (pChEMBL 5.070000171661377)
Descriptors: MW 812.58, ALogP 7.53, HBA 9, HBD 3, PSA 122.25, QED 0.1
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)c(F)c4)CC[C@@H]32)N1
InChIKey: GVBUCTDNZRCASG-JXFKEZNVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 399.44, ALogP 3.36, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NJEKCFJYMFUHPJ-SFHVURJKSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.49, ALogP 4.6, HBA 4, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): Cc1cc([C@H]2CC[C@@H](N(C)CCc3ccc(Cl)cc3)CC2)on1
InChIKey: GCPCOJIMKXCHPW-MAEOIBBWSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.88, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): N#Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PETOIJBKQCECMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 356.36, ALogP 1.89, HBA 6, HBD 1, PSA 123.39, QED 0.71
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(NC(=O)CCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: SEZOFXSIPYDBSM-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 627.63, ALogP 1.53, HBA 11, HBD 5, PSA 194.77, QED 0.11
Compound (SMILES): Cc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: RRMAMCICWJNASI-KESTWPANSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 432.52, ALogP 3.92, HBA 7, HBD 0, PSA 71.29, QED 0.62
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: FJIUMDPDBIDHCQ-IZEXYCQBSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 656.83, ALogP 3.64, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccnc3)cc12
InChIKey: YMPJMRRKAWBONH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.4, ALogP 2.88, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): O=C1CC(c2cccc(Cl)c2Cl)CC(=O)C1=CNCCN1CCOCC1
InChIKey: QWRGQCLNVZLPJO-QINSGFPZSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of GST-tagged LC3B (unknown origin) using biotin-labeled LBP2 as substrate preincubated with compound for 12 hrs followed by substrate addition and measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 397.3, ALogP 2.81, HBA 5, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(COCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)CC4C3)cc21
InChIKey: PBTUOSSYYNFWTN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 595.62, ALogP 6.99, HBA 7, HBD 1, PSA 89.96, QED 0.22
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OCc3ccc(CNC(=O)C4CCN(C(=O)C5CCCCN5Cc5cc(Cl)c(OCc6cccc(-c7ccccc7)c6C)cc5OCc5cccc(C#N)c5)CC4)cc3)c(OC)c2)cc1
InChIKey: YIXBFJMCXWGURC-XAYXJRQQSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to recombinant human CXCL12 expressed in Escherichia coli assessed as dissociation constant incubated for 0.5 hrs by SPR analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1077.72
Compound (SMILES): COc1ccc(N2CCN(CC[S+]([O-])C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: UTUOTQWPMBISES-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 470.59, ALogP 4.63, HBA 4, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: GSQQBKSLWAPFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 554.65, ALogP 3.38, HBA 6, HBD 2, PSA 144.07, QED 0.29
Compound (SMILES): CCOc1cc2nc(C34COC(C)(C3)C4)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: IZGFZDZKZXRBQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.44, ALogP 4.14, HBA 6, HBD 1, PSA 77.75, QED 0.64
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(=O)CCC(=O)NO)c2)c(OC)c1
InChIKey: AUWBCLDCSRIWGM-MDZDMXLPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 19.58 nM (pChEMBL 7.710000038146973)
Descriptors: MW 508.55, ALogP 2.53, HBA 9, HBD 3, PSA 149.49, QED 0.29
Compound (SMILES): CCc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
InChIKey: JDWPMNOXJSAPTE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1 expressed in Chinese hamster ovary cells (AP-1) measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 357.42, ALogP 0.34, HBA 7, HBD 5, PSA 154.24, QED 0.37