lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C2CN(Cc3ccc(Oc4ccccc4)nc3)CCN2C(=O)N1OC(=O)N1CCOc2ccccc21
InChIKey: KFNDFIMEMZAERK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of rhodamine-tagged FP probe binding to recombinant human C-terminal FLAG-tagged NOTUM expressed in HEK293T cells pretreated for 30 mins followed by rhodamine-tagged FP probe addition and measured after 30 mins by SDS-PAGE fluorescence analysis
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 515.53, ALogP 3.27, HBA 8, HBD 0, PSA 104.75, QED 0.48
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCC(=O)NO
InChIKey: XWBUVJPLUFUIMS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 653.65, ALogP 8.4, HBA 5, HBD 3, PSA 103.26, QED 0.1
Compound (SMILES): CCc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3C)N(C)S(=O)(=O)c3ccccc3-4)cc2)cc1
InChIKey: NDCHEFLLWSFPRM-OGLMXYFKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 530.68, ALogP 4.87, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): CCc1c(O)c(C(=O)NCC(=O)O)c2ncnn2c1CC.Cl
InChIKey: NQFLTSYYWCUCHH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.3, ALogP 0.37, HBA 6, HBD 3, PSA 116.82, QED 0.73
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)ccc2C1=O
InChIKey: FAUOEZXQDNQESE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 510.51, ALogP 7.02, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): COc1ccc(C(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C(F)(F)F)cc1
InChIKey: LTRHBQHEFVAWDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.38, ALogP 2.17, HBA 7, HBD 1, PSA 117.17, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](Cc1ccccc1)C(=O)N2
InChIKey: ODAIHKBKJWCLFR-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.38, ALogP 3.9, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CSc1cccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: PGYRWYRAZFLRRF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 456.45, ALogP 6.69, HBA 6, HBD 1, PSA 80.95, QED 0.2
Compound (SMILES): Nc1cnsc1-c1ccccc1
InChIKey: DGEAOVLDSWDPHZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Cc1cccc2c1cc(C(N)=O)n2-c1cccc(CCC(=O)O)c1
InChIKey: AURQPJBYYHXVHT-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 322.36, ALogP 3.06, HBA 3, HBD 2, PSA 85.32, QED 0.76
Compound (SMILES): CCCCCCCOc1ccc(NC(=O)c2ccncc2)cc1C#N
InChIKey: RSVVOPDKVFXLCN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.42, ALogP 4.55, HBA 4, HBD 1, PSA 75.01, QED 0.68
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(Cl)nccc12
InChIKey: RMYYCGVKTZWCBB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 232.67, ALogP 3.38, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1Cc1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1C(=O)N1CCOCC1
InChIKey: ZFGTVQOLOHQKBH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.07, ALogP 4.85, HBA 8, HBD 1, PSA 98.58, QED 0.5
Compound (SMILES): COc1ccc(CN2C(=O)CCCCCCCCCCCCCNC(=O)C2c2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc1
InChIKey: NDVRBDDWXTWGCK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 596.17, ALogP 7.41, HBA 4, HBD 3, PSA 111.73, QED 0.28
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCCC(Nc3ccc(C(F)(F)F)cc3)C2)c1
InChIKey: JSPCNTAEWBTJFE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.49, ALogP 4.99, HBA 3, HBD 2, PSA 40.19, QED 0.7
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1ccc3ccccc3n1)C2
InChIKey: GGTNHIBLTPBVML-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 305.34, ALogP 2.87, HBA 4, HBD 2, PSA 65.46, QED 0.56
Compound (SMILES): Cc1cn(-c2cc(NC(=O)C3CCN(c4ncccc4Cl)CC3)cc(C(F)(F)F)c2)cn1
InChIKey: UAKYCDDZFKRVOC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2 fused MALT1 (unknown origin) expressed in HEK293 cells assessed as suppression of NF-kB activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.89, ALogP 5.1, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: YWHNTADQXDSEAU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.39, ALogP 5.52, HBA 8, HBD 1, PSA 119.27, QED 0.35
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccccc3o1)C2
InChIKey: JVABPVFFNCKZSM-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 295.3, ALogP 2.47, HBA 5, HBD 2, PSA 78.6, QED 0.56
Compound (SMILES): Cc1cccc(C)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: LATYEDIJNWAZAC-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 501.64, ALogP 2.81, HBA 6, HBD 2, PSA 94.86, QED 0.49
Compound (SMILES): CC(=O)N(C)c1cc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)on1
InChIKey: PPRDMLRHQKIIPP-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 373.84, ALogP 3.73, HBA 4, HBD 0, PSA 66.65, QED 0.82
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]c(=O)[nH]c12
InChIKey: TYTGUNDPUMJHPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.19, ALogP -0.53, HBA 6, HBD 5, PSA 162.41, QED 0.4
Compound (SMILES): C=CC(=O)N[C@H]1CCCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WEFQZVAPJGXAMW-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 564.7, ALogP 3.93, HBA 10, HBD 3, PSA 114.44, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XPMVBFIBOSIETN-XZOQPEGZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha1B adrenergic receptor in Wistar rat spleen assessed as inhibition of phenylephrine-induced contraction incubated for 30 mins in presence of beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 549.67, ALogP 4.4, HBA 9, HBD 1, PSA 112.27, QED 0.44
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3C#N)CC2)ccc2c(C)cc(=O)oc12
InChIKey: IMCNAHRRERQKSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 445.52, ALogP 3.77, HBA 7, HBD 0, PSA 86.78, QED 0.31
Compound (SMILES): CCn1nc(-c2nccs2)c2sccc2c1=O
InChIKey: KISDKGDLWNPSGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 2487 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.35, ALogP 2.6, HBA 6, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): CO[C@@H]1Cc2c(-c3ccc(C#N)cc3C)cnn2C1
InChIKey: LFTOGGYWYLISEO-GFCCVEGCSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 253.3, ALogP 2.3, HBA 4, HBD 0, PSA 50.84, QED 0.82
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: YGSYJXHGXAMSKA-IGMOWHQGSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 717.96, ALogP 6.25, HBA 5, HBD 5, PSA 142.42, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: CGCVAYCQZFQAMB-QMMMHVTISA-N
Target: Nonstructural polyprotein (SINGLE PROTEIN), Norovirus Hu/GI/10360/2010/VNM
UniProt: I1U3K2
Assay: Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 614.74, ALogP 3.81, HBA 6, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: FQTDHFWSCHRRTD-CQJMVLFOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 699.89, ALogP 2.23, HBA 8, HBD 7, PSA 221.67, QED 0.05
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCC2)c(C(F)F)c1)C(F)(F)F
InChIKey: PNZKBKVBBDIHSC-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd > 72000 nM (pChEMBL 4.14300012588501)
Descriptors: MW 569.62, ALogP 4.82, HBA 6, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1
InChIKey: HNXRNVIOVADQKE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Mixed-type inhibition of calf intestinal alkaline phosphatase assessed as enzyme-inhibitor dissociation constant using varying levels of p-NPP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.93, ALogP 3.06, HBA 6, HBD 3, PSA 113.08, QED 0.51
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(OC(F)(F)F)cc4)c3c2)n1
InChIKey: YRFCIKZEDHJVDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.46, ALogP 5.16, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIKey: HAIGETJJRNZPQY-OWOJBTEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.52, ALogP 3.75, HBA 6, HBD 0, PSA 45.89, QED 0.58
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)CCc1ccccc1
InChIKey: GRDKCUFKNVURRK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from A2A receptor in human HeLa cell membranes after 30 mins by beta-scintillation counting method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.34, ALogP 2.67, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): COc1ccccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: SFFKUECRLQXXTN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.39, ALogP 4, HBA 3, HBD 2, PSA 81, QED 0.59
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2)cc1
InChIKey: ZADHSJIAOKUORX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.47, ALogP 4.74, HBA 3, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): C[C@@H](N[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: LRVRNQDPVOZKKM-XMHBETNISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in CHO cells assessed as increase in intracellular calcium mobilization after 1 hr by Fura-2 dye-based fluorescence assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.44, ALogP 5.67, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): Cc1ccn(-c2ccc(CN3CC(C(=O)N[C@H]4CCCC[C@@H]4O)Oc4ccccc43)cn2)n1
InChIKey: BVUZWBIRVRRTAC-XTIMDYPVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.54, ALogP 2.76, HBA 7, HBD 2, PSA 92.51, QED 0.62
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(CCC(F)(F)F)cn4CCN4CCCC4)CC3)c21
InChIKey: QRULDXBXPXGMQS-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K measured at apparent ATP Km level
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.59, ALogP 4.09, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): CNC(=O)c1ncn(-c2ccc(NC(=O)C3CCN(c4ncccc4Cl)CC3)cc2Cl)n1
InChIKey: YZTBZAJIUDLISB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2 fused MALT1 (unknown origin) expressed in HEK293 cells assessed as suppression of NF-kB activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.35, ALogP 3.18, HBA 7, HBD 2, PSA 105.04, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: FRQNTCLJTDRKHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 570.65, ALogP 2.89, HBA 11, HBD 2, PSA 126.62, QED 0.31
Compound (SMILES): NCCc1cccc(C(=O)O)c1O
InChIKey: SXPNDOQLDVUOJO-UHFFFAOYSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to recombinant HMGB1 box B (unknown origin)
Measurement: Kd = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 181.19, ALogP 0.59, HBA 3, HBD 3, PSA 83.55, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: GIWFADKKUVMLGD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 4.09, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2cc(F)ccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: BPYJEWNJCOHOLO-BLCMUDRFSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 714.91, ALogP 5.07, HBA 7, HBD 5, PSA 155.31, QED 0.1
Compound (SMILES): COc1ccc(C(C#CCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: SDKSRGFKOUWJRL-UHFFFAOYSA-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 decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 513.63, ALogP 5.24, HBA 5, HBD 1, PSA 68.23, QED 0.31
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CC2
InChIKey: XGTRTELAGUBWHB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human HDAC6 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): CCCCCCCC(=O)OC[C@@H]1C=CC(=O)CO1
InChIKey: GBZBSNMKAZDJQG-ZDUSSCGKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in PMA-differentiated human THP1 cells assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr prior to stimulation with nigericin for 1 hr by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 254.33, ALogP 2.41, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CCN(C)CCN(C)CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1C
InChIKey: FGQYLXRRYRNBQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 684.84, ALogP 3.97, HBA 8, HBD 2, PSA 131.28, QED 0.23
Compound (SMILES): COc1ccc(CCNc2nc(N)c3nc(-c4ccccc4)sc3n2)cc1
InChIKey: GLLKLVCCVKWHCU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241,385 from human A2A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 377.47, ALogP 4, HBA 7, HBD 2, PSA 85.95, QED 0.53
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C#N)CC2)c1)C(F)(F)F
InChIKey: ZBVWPYZPEXTFFC-BUKVSMQUSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 602.68, ALogP 5.76, HBA 6, HBD 3, PSA 132.18, QED 0.33
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2COC(C)(C)C)c(Cl)c1Cl)C(F)(F)F
InChIKey: NFMAKXUHBVYABN-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 606.52, ALogP 5.16, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(-c2ccncc2)c1
InChIKey: KGKJLQCKUSDERN-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.51, ALogP 4.57, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CC(=O)c1c(OCCCN2CCOCC2)ccc2c(C)cc(=O)oc12
InChIKey: GPWCIYQIJJAGME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 345.4, ALogP 2.41, HBA 6, HBD 0, PSA 68.98, QED 0.45
Compound (SMILES): CCn1nc(-c2ccccn2)c2sccc2c1=O
InChIKey: GQDNVOFENRCWJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 2869 nM (pChEMBL 5.539999961853027)
Descriptors: MW 257.32, ALogP 2.54, HBA 5, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CS)C[C@@H]1CCNC1=O
InChIKey: ZXPYOKOIABOIFU-ZHTHUIBPSA-N
Target: Nonstructural polyprotein (SINGLE PROTEIN), Norovirus Hu/GI/10360/2010/VNM
UniProt: I1U3K2
Assay: Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.8, ALogP 4.15, HBA 6, HBD 5, PSA 125.63, QED 0.17
Compound (SMILES): C[C@]12CCC(F)=C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: ILMXOIIWAMIHIX-GPXNVTIDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells at holding potential of -80 mV after 5 mins by patch clamp assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 369.48, ALogP 3.77, HBA 4, HBD 1, PSA 62.28, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)CCCO)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: QYVUEMYLTHEUNN-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.61, ALogP 2.99, HBA 7, HBD 2, PSA 116.67, QED 0.6
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: TYOBQTULVIHZPP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at adrenergic beta2 receptor in isolated guinea pig trachea assessed as inhibition of isoprenaline-induced bronchodilation incubated for 20 mins
Measurement: Kd = 0.3097 nM (pChEMBL 9.510000228881836)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 2, PSA 71.7, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: MTCUHQIMOONOQK-CVEARBPZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha1B adrenergic receptor in Wistar rat spleen assessed as inhibition of phenylephrine-induced contraction incubated for 30 mins in presence of beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 385.47, ALogP 2.21, HBA 7, HBD 1, PSA 93.81, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: QCZGUQGVICOTKX-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 273.34, ALogP 1.47, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)[C@@H](C)CC
InChIKey: OJFKSBUJODUIIY-XSSULDTOSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 587.77, ALogP 4.06, HBA 5, HBD 5, PSA 142.42, QED 0.16
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCCCC2)c(Cl)c1Cl
InChIKey: UEXPQLLLMKWEBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 634.67, ALogP 5.19, HBA 7, HBD 1, PSA 113.51, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: OULLCUNLLKOZGF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 402.52, ALogP 2.61, HBA 4, HBD 4, PSA 125.14, QED 0.4
Compound (SMILES): Nc1nc(Nc2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: OZBQOGQATLDLQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241,385 from human A2A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.39, ALogP 4.08, HBA 6, HBD 2, PSA 76.72, QED 0.59
Compound (SMILES): CC(C)(C#Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1F)CC(=O)O
InChIKey: NFTDRIWKYPTSBT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.39, ALogP 2.09, HBA 6, HBD 2, PSA 118.64, QED 0.76
Compound (SMILES): COc1ccccc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: RIJVZUVMVQLATD-OAQYLSRUSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.61, ALogP 2.2, HBA 7, HBD 2, PSA 104.09, QED 0.46
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: ZAYDBBPQIIXBHO-UHFFFAOYSA-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 decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 483.61, ALogP 5.03, HBA 4, HBD 1, PSA 59, QED 0.46
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1.[I-]
InChIKey: PXOYAAYHENLPHG-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (M1 to L801 residues) PHD2/3 deletion mutant (unknown origin) demethylation activity preincubated for 10 mins followed by peptide addition measured after 3 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 646.33, ALogP 6.69, HBA 3, HBD 0, PSA 39.44, QED 0.11
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCc2ccccc21)[C@@H](C)CC
InChIKey: VFDJJOWVDLNRRA-BCSXOEPFSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 641.86, ALogP 4.62, HBA 5, HBD 5, PSA 142.42, QED 0.15
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccccc4)C3)c2)cc1
InChIKey: WDWIGSXTKMTQPI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.45, ALogP 4.21, HBA 3, HBD 1, PSA 72.63, QED 0.71
Compound (SMILES): C=Cc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(N)=O)cc1
InChIKey: YMVMXEIOULJWCY-GVAUOCQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin 2 from mouse Flag-tagged delta-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 594.72, ALogP -0.4, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): N#Cc1ccc(-c2cnn3c2CCC3)c(F)c1
InChIKey: VEHNGDZZAYTZLY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 227.24, ALogP 2.51, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(CCc3ccc(Cl)cc3)nn2)cc1O
InChIKey: WCSGHILSJDHCIF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 52.84 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.81, ALogP 1.76, HBA 7, HBD 3, PSA 130.23, QED 0.55
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: JYDYXKCZRVSHMZ-QOIMHMMJSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 731.36, ALogP 5.58, HBA 7, HBD 5, PSA 155.31, QED 0.09
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3F)CC2)ccc2c(C)cc(=O)oc12
InChIKey: GHSFCIXWJSXIBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 438.5, ALogP 4.03, HBA 6, HBD 0, PSA 62.99, QED 0.32
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4cnccn4)sc3n2)c1
InChIKey: JEQYLMOXQUQBSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241,385 from human A2A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 365.42, ALogP 2.75, HBA 9, HBD 2, PSA 111.73, QED 0.56
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: GZOFFDZTXJDMBP-KVBYWJEESA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 691.92, ALogP 5.72, HBA 5, HBD 5, PSA 142.42, QED 0.09
Compound (SMILES): CC(C)c1cc(NC2CC2)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: PKYRAZJVPDJVIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 17.13 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.5, ALogP 3.73, HBA 4, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3F)CC2)c1
InChIKey: WDPMILHUIWKIJL-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.49, ALogP 3.35, HBA 3, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@H](Oc1ncc(F)cn1)C2
InChIKey: AMEJWLIRFCSQMK-AWEZNQCLSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 2.66, HBA 6, HBD 0, PSA 76.62, QED 0.74