lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [O-][S+](CCNC1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: RCFWZPSHZMCPLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 512.67, ALogP 4.46, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(-c2cncnc2)c1
InChIKey: HRJIPNPMMDEUDH-SPTGULJVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 554.05, ALogP 4.75, HBA 6, HBD 2, PSA 117, QED 0.28
Compound (SMILES): O=c1[nH]c2ccccc2c2cc(-c3cccs3)cc(Nc3ccccc3)c12
InChIKey: VMXUNHJFSNCZRR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 (104 to 274 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 368.46, ALogP 6.15, HBA 3, HBD 2, PSA 44.89, QED 0.37
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIKey: RMQPTENEQUQKPM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.81, ALogP 3.78, HBA 6, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): c1ccc(CNCC[C@@H]2CCC[C@H](c3ccccc3)C2)cc1
InChIKey: SSLAKSDPAPMJKU-RXVVDRJESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins by liquid scintillation counting method relative to control
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 293.45, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1cccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: UOOSZOPHVXNGMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.99, ALogP 5.44, HBA 6, HBD 2, PSA 102.9, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
InChIKey: WUOFCZPJKYPFBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 633.04, ALogP 4.94, HBA 11, HBD 4, PSA 165.41, QED 0.08
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCNC(=O)[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: AYTRORKWARLPMC-HNNXBMFYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Human AMCase Activity Assay: An enzymatic assay with recombinant human AMCase was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-Methylumbelliferyl B-D-N,N′-diacetylchitobioside hydrate was used as a substrate for the enzyme. Upon hydrolysis by AMCase, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of hAMCase recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Buffer (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.89, ALogP 1.05, HBA 6, HBD 3, PSA 103.17, QED 0.72
Compound (SMILES): Cn1cncc1-c1ccc2cnc(NC(=O)c3ccnc(N4CCN(C5CC5)CC4)c3)cc2c1
InChIKey: JMMFCWMGIQZGQW-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: The screening assay for Wnt activity is described as follows. Reporter cell lines can be generated by stably transducing cancer cell lines (e.g., colon cancer) or primary cells (e.g., IEC-6 intestinal cells) with a lentiviral construct that includes a Wnt-responsive promoter driving expression of the firefly luciferase gene.SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with a DMEM medium containing 1% fetal bovine serum, and 1% Penicillin-Streptomycin and incubated for 36 to 48 hours at 37° C. and 5% CO2. Following incubation, 15 μl of BriteLite Plus luminescence reagent (Perkin Elmer) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. responsevariable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.55, ALogP 3.57, HBA 7, HBD 1, PSA 79.18, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: OFSHQSOIPYXKQN-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length human HDAC11 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.45, ALogP 2.58, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccnc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn23)cc1
InChIKey: KJDLSZXXWPOVFP-WCWDXBQESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.46, ALogP 3.35, HBA 8, HBD 2, PSA 141.09, QED 0.5
Compound (SMILES): CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(C56CCN(CC5)CC6)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: FTBMREIZHCLTPN-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in anti-CD3/anti-CD28-stimulated human T-cells assessed as inhibition of SLP76 phosphorylation preincubated for 1 hr followed by anti-CD3/CD28 stimulation for 30 mins by AlphaLISA assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 567.65, ALogP 4.56, HBA 11, HBD 3, PSA 138.53, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: QQJXMTLFSZGTMP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 cytoplasmic domain (833 to 1187 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2439 nM (pChEMBL 5.610000133514404)
Descriptors: MW 401.47, ALogP 3.85, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): COc1cccc2c1Oc1cc(N[C@H]3CC[C@H](O)CC3)ncc1N(C)C2=O
InChIKey: ZMHYPFNJWLHCSC-JOCQHMNTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at holding potential of -80 mV incubated for 12 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 3.19, HBA 6, HBD 2, PSA 83.92, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(C)=NCC1
InChIKey: SRMUEFRMPPZYOH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 using 2-arachidonylglycerol as substrate preincubated for 3 mins followed by substrate addition and measured for 30 sec by LC/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.84, ALogP 4.72, HBA 3, HBD 0, PSA 26.52, QED 0.68
Compound (SMILES): N#Cc1ccc(C(=O)N(Cc2cccs2)C2CC2)cc1
InChIKey: WYAGGMZTARRIDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Displacement of Halo-tagged Histone H3.3 from Nanoluc-tagged NSD2- PWWP1 (unknown origin) transfected in human U2OS cells preincubated for one day followed by Nano-GloR substrate addition at the next day and measured withing 10 mins by NanoBRET assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 282.37, ALogP 3.42, HBA 3, HBD 0, PSA 44.1, QED 0.86
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: PWVVGLGMUWKXFN-YYSPBGNDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 588.13, ALogP 5.51, HBA 5, HBD 2, PSA 108.29, QED 0.23
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2sc3nc4ccccc4n3c2C)cc1S(N)(=O)=O
InChIKey: FWSTYGDWBFTEJF-MDZDMXLPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.52, ALogP 3.62, HBA 7, HBD 2, PSA 106.56, QED 0.37
Compound (SMILES): CCOc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: DPJXHAWXEVIDTM-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 381.91, ALogP 5.57, HBA 4, HBD 1, PSA 36.86, QED 0.75
Compound (SMILES): CC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIKey: CGDNIBCXZXFIFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome using probe substrate measured after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 389.48, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QAOSFIACYHTRMI-LBNVMWSVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 577.68, ALogP 3.64, HBA 6, HBD 3, PSA 132.88, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)o2)cc1
InChIKey: UBHBYLSYDANZHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 256.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 435.44, ALogP 2.02, HBA 9, HBD 2, PSA 171.32, QED 0.32
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: HXVPWVPTVOOCMV-UNCTUWKVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using Phac-Arg-Val-Arg-Arg-AMC as substrate
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 763.95, ALogP -1.16, HBA 8, HBD 15, PSA 351.97, QED 0.04
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: VMPFGBKJPICYPD-VROPFNGYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 transfected in HEK293 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 514.58, ALogP 3.3, HBA 8, HBD 3, PSA 148.92, QED 0.31
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-UKRRQHHQSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to c-Kit (unknown origin) by kinome scan assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1
InChIKey: KEEHEUGOPCFXAV-VXKWHMMOSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of SPPL2a in human U2OS cells cotransfected with EGFP-labeled TNFalpha (1 to 76 residues)-NTF incubated for 24 hrs by Hoechst staining based Cellomics ArrayScan analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.58, ALogP 4.49, HBA 5, HBD 2, PSA 92.86, QED 0.56
Compound (SMILES): Cc1cccc(-c2c(O)cc(C(=O)c3cccs3)cc2O)c1
InChIKey: HTAOHWLDOHCYNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at cannabinoid CB2 receptor in human U2OS cells assessed as induction of beta-arrestin recruitment using CCF4/AM as substrate preincubated for 5 hrs followed by substrate addition and measured after 2 hrs by Tango assay
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 310.37, ALogP 4.37, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
InChIKey: NYYMSVYTUYTODA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 540.94, ALogP 3.75, HBA 10, HBD 4, PSA 156.18, QED 0.13
Compound (SMILES): CC(=O)NC1CCCC(C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WXXIHVNTCSDRKD-LEFBFSETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1172.38
Compound (SMILES): Fc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)c(F)c1
InChIKey: JDYATWHUSHCNRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.34, ALogP 2.74, HBA 6, HBD 0, PSA 58.29, QED 0.73
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@@H]1CCOC1
InChIKey: WRUDTZAASVCWAT-QDLOVBKTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R (unknown origin) by mobility shift assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COc1ccc2cnnc(CCNC(C)=O)c2c1
InChIKey: LEVHDUNLNSSKET-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 expressed in CHO cell membrane incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 245.28, ALogP 1.32, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): C=CS(=O)(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: IZXXKUVQQOCKPB-KGLIPLIRSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) expressed in human Huh7 cells assessed as autophosphorylation after 1 hr incubation measured by Mesoscale discovery (MSD) assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.43, ALogP 2.56, HBA 10, HBD 2, PSA 133.67, QED 0.43
Compound (SMILES): CC(C)Oc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: HAIVDRAVZBKQDP-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 245.32, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.9
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(C(C)C)C1=O
InChIKey: UXMYQZAEDKKWCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 330.47, ALogP 2.72, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccccc1
InChIKey: LNXVTBIUHMGHCE-NHDMYCFKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.37, ALogP 0.5, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NO)cccc12
InChIKey: IAFMTZMOWYBUMQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in sf9 cells using Fluor deLys substrate by fluorescence method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 379.48, ALogP 2.25, HBA 5, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: BKZIGSQILBNKNJ-DEOSSOPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using BML-KI178 as substrate and SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 < 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 539.66, ALogP 5.77, HBA 6, HBD 3, PSA 109, QED 0.18
Compound (SMILES): CCOC(=O)[C@@H](Cc1cc2ccccc2[nH]1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: ABTMQITXLXSPOI-GOSISDBHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.49, ALogP 3.34, HBA 10, HBD 2, PSA 128.16, QED 0.34
Compound (SMILES): CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(C)(F)F)cc2)cc1
InChIKey: WQTOGFREMHSJJS-VQTJNVASSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in baculovirus infected insect cells using phenacetin as substrate incubated for 30 mins in presence of NADPH-regenerating system by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.47, ALogP 3.28, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC4CC4C4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: UGMVSDXONCXIPY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cells measured after 1 hr by CESTA
Measurement: IC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 630.77, ALogP 5.81, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-SKBVVQJISA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](N)CC4)nc32)cc1
InChIKey: OYCSZJFCBXZCDD-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.4, ALogP 1.9, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: FUGSHQZKHLZENV-DIDCNYRSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Agonist activity at rat glucagon receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation by FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 5834.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1
InChIKey: PTAICQISDXNNOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 414.87, ALogP 2.99, HBA 5, HBD 2, PSA 110.84, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: GKLOQGGYHKLMHI-CZIZESTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 546.67, ALogP 7.53, HBA 4, HBD 0, PSA 59.08, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4COC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: JUIBQOCVRBTFGW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cells measured after 1 hr by CESTA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 642.68, ALogP 4.5, HBA 8, HBD 2, PSA 137.4, QED 0.26
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(NC(C)=O)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: AUVXHAYEWAWVGY-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins by alphalisa assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.54, ALogP 2.02, HBA 7, HBD 2, PSA 125.77, QED 0.57
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)C2CCCCO2)n1
InChIKey: ZKCUEAJARGYWOA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 (unknown origin)
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 2.43, HBA 6, HBD 1, PSA 81.93, QED 0.94
Compound (SMILES): c1cncc(-c2cc3c(-c4nc5c(-c6cccnc6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: TYJVFAZEJOBPMN-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: The screening assay for Wnt activity is described as follows. Reporter cell lines can be generated by stably transducing cancer cell lines (e.g., colon cancer) or primary cells (e.g., IEC-6 intestinal cells) with a lentiviral construct that includes a Wnt-responsive promoter driving expression of the firefly luciferase gene.SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/ml of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. For Sp5-Luc reporter gene assays, the cells were plated at 10,000 cells/well in 96-well plates with growth medium containing 10% fetal calf serum and incubated overnight at 37° C. and 5% CO2. Each compound was dissolved in DMSO as a 10 mM stock in standard j-vials and used to prepare compound source plates in dose-response format with 3-fold serial dilutions and a 10 mM top concentration. Compound transfer from serially diluted source plates to assay plates containing the cells was accomplished using a pintool (Multimek 96, Beckman equipped with V&P Scientific FP1S50H pins) based liquid handling protocol. This protocol used a slotted pin to transfer 50 nl of compound from a source plate well to an assay plate well containing 50 μl of cells in growth medium. The 1000-fold dilution resulted in a final DMSO concentration of 0.1% on the cells in each well. Control wells received 50 nl of DMSO treatment for normalization and calculating IC50 values. The treated cells were incubated at 37° C. and 5% CO2 for an additional forty-two hours. Following incubation, the growth medium was removed and 50 μl of BrightGlo luminescence reagent (Promega) was added to each well of the 96-well assay plates. The plates were placed on an orbital shaker for 5 min and then luminescence was quantified on the Victor3 (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for IC50 calculations using the dose-response log (inhibitor) vs. response-variable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 or 6.0.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): Cc1cc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)c(C)s1
InChIKey: PWOYJWWMFLHBKQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cells measured after 1 hr by CESTA
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 660.82, ALogP 6.49, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): CC(C)(C)c1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
InChIKey: YPUUKVINJSRXQN-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in anti-CD3/anti-CD28-stimulated human T-cells assessed as inhibition of SLP76 phosphorylation preincubated for 1 hr followed by anti-CD3/CD28 stimulation for 30 mins by AlphaLISA assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 514.59, ALogP 5.12, HBA 10, HBD 3, PSA 135.29, QED 0.29
Compound (SMILES): Cc1cccnc1CNC(=O)c1c(N)nc(-c2ccco2)nc1OCCF
InChIKey: RALRYJLRCWEZLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine 2A receptor in human blood assessed as reversal of NECA/LPS-stimulated TNF-alpha release incubated for 5 hrs
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 371.37, ALogP 2.3, HBA 7, HBD 2, PSA 116.16, QED 0.65
Compound (SMILES): CC1CCCN(CCCCCOc2ccc3oc4ccccc4c(=O)c3c2)C1
InChIKey: ULETXKLQEAYDAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate by fluorometric assay
Measurement: IC50 = 4205 nM (pChEMBL 5.380000114440918)
Descriptors: MW 379.5, ALogP 5.23, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: BCFDVKOJXXCTFO-RPWUZVMVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 507.65, ALogP 5.3, HBA 5, HBD 2, PSA 101.88, QED 0.38
Compound (SMILES): Cn1ccc2cc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)ccc21
InChIKey: MIDQPNSXCMMZSS-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor expressed in CHOK1 cell membranes measured after 60 mins by microbeta counting method
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 438.55, ALogP 3.3, HBA 6, HBD 1, PSA 80.37, QED 0.48
Compound (SMILES): O=C1c2cccc([N+](=O)[O-])c2C(=O)C1(O)O
InChIKey: KWUIGWLZVAPWQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 223.14, ALogP -0.35, HBA 6, HBD 2, PSA 117.74, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)[N-]C(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C)cc1.[Na+]
InChIKey: WAKHFOPCGSSCQD-UHFFFAOYSA-M
Target: ATP-dependent 6-phosphofructokinase, liver type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30835
Assay: Activation of rat liver phosphofructokinase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.98, ALogP 4.71, HBA 7, HBD 2, PSA 98.66, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCN4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: XBZNEOXUXMGKFD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cells measured after 1 hr by CESTA
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 637.73, ALogP 4.61, HBA 8, HBD 2, PSA 131.41, QED 0.26
Compound (SMILES): O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIKey: BLSNYSFLZAWBIV-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human his tagged USP7 (208 to 560 residues) catalytic domain expressed in insect sf9 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 533.49, ALogP 2.31, HBA 9, HBD 1, PSA 111.07, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)CC1
InChIKey: IHRCFUDNMXTGNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.98, ALogP 4.06, HBA 6, HBD 3, PSA 91.29, QED 0.54
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(CN)cc1
InChIKey: GESBEDAZDXKNGG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 expressed in HEK293/T17 cells pre-incubated for 10 mins before Ac-GAK(Ac)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.45, ALogP 3.1, HBA 4, HBD 4, PSA 107.69, QED 0.42
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: JUMJODAYGHYIAH-CPJLOUKISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 505.56, ALogP 4.93, HBA 5, HBD 2, PSA 56.42, QED 0.43
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC1(F)CC1
InChIKey: PHBYNJGKPFJBPE-NSYGIPOTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding Assay : hERG (human ether go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.The assay was conducted as follows with all reagents used at room temperature unless otherwise stated.Reagent Preparations Include:1. Internal IC700 solution used to perfuse the underside of chip (in mM), KF 130, KCl 20, MgCl2 1, EGTA 10 and HEPES 10, (all Sigma-Aldrich; pH 7.2-7.3 using 10 M KOH, 320 mOsm) and supplemented with 25 □M escin.2. External and cell buffer (in mM), NaCl 137, KCl 4, HEPES 10, D-glucose 10, CaCl2 2, MgCl2 1 (pH7.4, NaOH)3. NMDG reference buffer used to establish a stable baseline prior to the addition of test compounds, NaCl 80, KCl 4, CaCl2 2, MgCl2 1, NMDG Cl 60, D-Glucose monohydrate 5, HEPES 10 (pH7.4 NaOH 298 mOsm)4. Seal enhancer used to improve seal quality of cells, NaCl 80, KCl 3, CaCl2 10, HEPES 10, MgCl2 1 (pH7.4 NaOH)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 466.58, ALogP 4.25, HBA 5, HBD 2, PSA 60.08, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: CMXYMOWDNOBGHN-ZXVVBBHZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.39, ALogP 3.82, HBA 6, HBD 5, PSA 137.04, QED 0.11
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]nc(C(=O)O)c4c3)CC1)O2
InChIKey: LRGQDWBQCYMEKS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.48, ALogP 2.85, HBA 7, HBD 2, PSA 130.41, QED 0.61
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCSc2ccccn2)CC1
InChIKey: CJIJWFWCMIPCCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A receptor expressed in human U2OS cells assessed as stimulation of beta-arrestin recruitment measured after 5 hrs by Tango assay
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.93, ALogP 4.2, HBA 4, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2cccc(Cl)c2)CC1
InChIKey: OALXERINAPMGOT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4Cl)n2CCO3)ccn1
InChIKey: YFSKKHKIJDECPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in S35-MK-0499 binding
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.86, ALogP 5.15, HBA 6, HBD 0, PSA 62.06, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nc(C)ccc3c2)nc1C#N
InChIKey: UJNLAQJFBHIMQO-VPUSJEBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 540.71, ALogP 5.62, HBA 6, HBD 2, PSA 114.77, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
InChIKey: HWBDLOPOEYLRKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 526.92, ALogP 3.36, HBA 10, HBD 4, PSA 156.18, QED 0.14
Compound (SMILES): CCNC(=O)c1cc(CNC(=O)c2ccc3c(c2)C(CC)Oc2cnccc2-3)ccc1F
InChIKey: OPMIJOFRYUMESR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.48, ALogP 4.41, HBA 4, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: BJISURBWZYFXNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from dopamine D2 receptor (unknown origin) incubated for 1 hr by microbeta counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 355.46, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.72
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZPBKYTDMATUTLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 651.46, ALogP 3.59, HBA 9, HBD 2, PSA 167.29, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: ISUMGWZZDFPCFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.58, ALogP 1.34, HBA 7, HBD 2, PSA 125.95, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(C(=O)O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: ILYCKBRKVXWUEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.46, ALogP 3.08, HBA 8, HBD 3, PSA 144.61, QED 0.36
Compound (SMILES): COC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PTQYXUFPQFSGGD-FTJBHMTQSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 603.56, ALogP 4.09, HBA 10, HBD 3, PSA 173.07, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1
InChIKey: FNHZNJFNIFYHIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from muscarinic M1 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 393.49, ALogP 3.99, HBA 5, HBD 0, PSA 54.78, QED 0.66
Compound (SMILES): Nc1nc2sc(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: QXWUFUZJYLBZQF-LBPRGKRZSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of human PCFT expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 = 107.29 nM (pChEMBL 6.96999979019165)
Descriptors: MW 464.53, ALogP 1.85, HBA 8, HBD 5, PSA 175.47, QED 0.3
Compound (SMILES): CN1CCC[C@@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: OCAIWVBOBFRZBY-OWEDCIEKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged ERalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 3757 nM (pChEMBL 5.420000076293945)
Descriptors: MW 443.59, ALogP 5.6, HBA 4, HBD 2, PSA 52.93, QED 0.42
Compound (SMILES): C=C(F)COc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: TYHARJBXULAQSC-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 261.3, ALogP 3.36, HBA 3, HBD 1, PSA 48.39, QED 0.9
Compound (SMILES): CN1CCN(c2cc(CC(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: OJYJGFHUQDZCKA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 441.54, ALogP 2.96, HBA 7, HBD 1, PSA 79.18, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: FQSSPYGJTWIFME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 1774.9 nM (pChEMBL 5.75)
Descriptors: MW 456.49, ALogP 1.79, HBA 5, HBD 2, PSA 95.74, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4c(nc5ccccc35)CCCC4)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: OCOGBPYFWRDLHI-RELWKKBWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's method
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 731.94, ALogP 7.97, HBA 7, HBD 4, PSA 128.81, QED 0.05