lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3ccc(N4CCOCC4)cc3)n[nH]c2c1
InChIKey: AIYFNBQHQLKULH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 556.59, ALogP 7.31, HBA 4, HBD 2, PSA 70.25, QED 0.24
Compound (SMILES): Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cl.Cl
InChIKey: DDVZWKHQMMKGSX-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 569.65, ALogP 6.34, HBA 5, HBD 3, PSA 71.62, QED 0.23
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: QJETWCFGSMIKHY-DCMLMJKOSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 4012.87
Compound (SMILES): CCCCc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1
InChIKey: UQXYUSOVVAUCIZ-RBUKOAKNSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 393.54, ALogP 3.5, HBA 5, HBD 2, PSA 65.95, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1
InChIKey: XOASJKGXHOCTTO-DEDYPNTBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 372.45, ALogP 1.7, HBA 5, HBD 2, PSA 104.86, QED 0.62
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)C(=O)N2
InChIKey: MXJNFYPZUFWINI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR-1 (unknown origin) by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 531.88, ALogP 5.1, HBA 5, HBD 4, PSA 120.92, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3-c3ccccc3)[nH]2)cc1
InChIKey: HOPVSRNSCNPCBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 531.62, ALogP 3.65, HBA 9, HBD 2, PSA 149.51, QED 0.23
Compound (SMILES): CCCCc1nc(CC)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LXTBWCJUTDGCHZ-XMMPIXPASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 535.75, ALogP 6.41, HBA 5, HBD 3, PSA 84.22, QED 0.21
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)C1
InChIKey: PZGUSOHXVVEODZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 996.2 nM (pChEMBL 6)
Descriptors: MW 366.43, ALogP 1.47, HBA 8, HBD 1, PSA 107.75, QED 0.7
Compound (SMILES): Cc1ccccc1N1CCN(CCSCc2c(C)noc2C)CC1
InChIKey: VJODPSLKCQUCOY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 345.51, ALogP 3.66, HBA 5, HBD 0, PSA 32.51, QED 0.75
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)O
InChIKey: CUQFEHKORVQEQE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells assessed as increase in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: EC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 208.22, ALogP 1.2, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): C#CCNc1ccc(S(N)(=O)=O)cc1
InChIKey: HPRYFTLQNXBKDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 210.26, ALogP 0.38, HBA 3, HBD 2, PSA 72.19, QED 0.71
Compound (SMILES): COCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN(C#N)C1
InChIKey: IEVPIDPBYIXIQS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.35, ALogP 2.74, HBA 4, HBD 1, PSA 68.6, QED 0.82
Compound (SMILES): Cc1nc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)nc2)cc(C(F)(F)F)n1
InChIKey: FSPFJSXSVJVCOY-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.34, ALogP 2.15, HBA 6, HBD 1, PSA 94.8, QED 0.83
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: DMAYUUDCUFRNPK-JTRPPKJJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 579.69, ALogP 1.86, HBA 7, HBD 4, PSA 146.36, QED 0.27
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4I)c(F)c3)c2c(=O)n1-c1ccccc1
InChIKey: NNYPTMWKSXSUEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 450.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 579.37, ALogP 5.95, HBA 7, HBD 2, PSA 95.06, QED 0.25
Compound (SMILES): CCCNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: CMTNETCUCXXJBO-BZNPZCIMSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 246.33, ALogP -0.07, HBA 6, HBD 3, PSA 74.08, QED 0.65
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: MMDSVKYAQRIDEA-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 464.59, ALogP 4.8, HBA 6, HBD 1, PSA 61.72, QED 0.54
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: YAIHXAATRHGATA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 378.45, ALogP 4.86, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(CC(C)C)CC(C)C)cc(N3CCCCC3)c2)c1
InChIKey: WHGNYYBBVBYAKI-QPPIDDCLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 670.94, ALogP 6.67, HBA 6, HBD 3, PSA 94.14, QED 0.16
Compound (SMILES): COCc1cnnn1CC(=O)Nc1ccc(Br)c(S(=O)(=O)N2CC[C@H](C)C2)c1
InChIKey: YRWXMRVZJRZZNB-LBPRGKRZSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 472.37, ALogP 1.86, HBA 7, HBD 1, PSA 106.42, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)S3
InChIKey: GOQNIKUGFBMLNU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 464.42, ALogP 3.39, HBA 6, HBD 3, PSA 108.63, QED 0.55
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)CC(C)C)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: DEEYZXCBLDBWGN-DUBNFAFMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccccc3Cl)c2)cc1
InChIKey: LTOXJDUJWHRAKL-HSZRJFAPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human full-length N-terminal His-tagged SK2 expressed in baculovirus infected Sf9 insect cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.97, ALogP 5.45, HBA 4, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): CCn1ccc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cc1=O
InChIKey: IGHVDHNORPFTMD-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated with enzyme and substrate for 5 mins followed by ATP addition followed by further incubation for 30 mins by HTRF assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.29, ALogP 5.1, HBA 5, HBD 1, PSA 70.14, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3ccccc3)n2)cc1
InChIKey: VVLWDIHRZMTIJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): O=C(CN1CCCC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: ONBJFQFHNCHNQA-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.87, ALogP 1.69, HBA 4, HBD 1, PSA 86.79, QED 0.84
Compound (SMILES): COc1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)cn1
InChIKey: RYPRRNIAFYNHGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.44, ALogP 4.18, HBA 6, HBD 1, PSA 87.33, QED 0.52
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: BPLXRWXQBOJQFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1083.9 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.61, ALogP 6.01, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): CC(C)c1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1
InChIKey: HPIYMKMTJVEICQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 381.5, ALogP 4.51, HBA 5, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Cc1nnc(N2CCC(C(=O)N3N=CC[C@H]3c3ccccc3)CC2)o1
InChIKey: SZIHZEVKJULTQU-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.4, ALogP 2.55, HBA 6, HBD 0, PSA 74.83, QED 0.86
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2c(c1)OCO2
InChIKey: YLMPRXLRMUPHKM-KIWHWNASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 512.61, ALogP 3.95, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(Cl)ccc(O)c3F)s2)cc1Cl
InChIKey: LJMPWLXEXUGLHD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 431.7, ALogP 6.46, HBA 4, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: YPIXSBKJTDGBJH-TXZSMETKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR stably expressed in CHOK1 cells by NFAT-luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 958.18, ALogP -1.55, HBA 13, HBD 12, PSA 340.36, QED 0.05
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(F)ccc(F)c3c(=O)[nH]2)cc1
InChIKey: ZEQVKZNUMQSOLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 316.31, ALogP 3.1, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): CC(C)(NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1)C(N)=O
InChIKey: LNWUUENPZOVUNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.49, ALogP 0.83, HBA 8, HBD 4, PSA 158.02, QED 0.44
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: FVHKTXLAWSFSNK-GOSISDBHSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 580.62, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.28
Compound (SMILES): Cc1ccccc1-n1nnc(C(=O)Nc2ccc3ccccc3n2)c1C
InChIKey: SXZFICNOPPNYJM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to recombinant full length human N-terminal GST-tagged GSK3beta expressed in sf9 cells by SPR analysis
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 343.39, ALogP 3.68, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCN(CC)CCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCN(CC)CC)cc2O)cc1
InChIKey: YXLQQCOCUUYTIW-HMMYKYKNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 510.72, ALogP 6.29, HBA 6, HBD 1, PSA 62.24, QED 0.14
Compound (SMILES): CN(C)CCOc1cc(COc2ccccc2)on1.Cl
InChIKey: BQODFPLNGNCSMI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 2.19, HBA 5, HBD 0, PSA 47.73, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3ccccc3c1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: NROUWFYKUTWUHF-ARFHVFGLSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.55, ALogP 1.58, HBA 11, HBD 3, PSA 168.47, QED 0.36
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3nn[nH]n3)cc1)C2=O
InChIKey: QYXDDRWHQGGYKR-JYRVWZFOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 333.31, ALogP 1.58, HBA 6, HBD 2, PSA 123.85, QED 0.7
Compound (SMILES): CC(C)COc1ccc(-c2nn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cn1
InChIKey: QRIOFRCLJAONBX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.47, ALogP 2.5, HBA 7, HBD 1, PSA 103.18, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIKey: FISQGTLCZLBIAR-XCPBYIKRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of wild-type human full length NNMT expressed in Escherichia coli BL21(DE3) cells assessed as reduction in 1-methyl-nicotinamide formation pre-incubated for 10 mins followed by AdoMet and nicotinamide addition measured after 30 mins by UHP-HILIC/Q-TOF-MS analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.55, ALogP 0.49, HBA 11, HBD 5, PSA 185.87, QED 0.21
Compound (SMILES): N#CC1=C(NCCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: KGPAYUWULZYDPQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 777.66, ALogP 4.79, HBA 10, HBD 4, PSA 177.57, QED 0.12
Compound (SMILES): NC(=O)c1c(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)sc2c1CCC2
InChIKey: WGRSBOXHROVFPZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 3.32, HBA 5, HBD 3, PSA 114.28, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HVTMEGQWQQUDIH-DCAYLYCYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1701.96
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCS(=O)(=O)CC1
InChIKey: CWVRDKJTAHIYGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 532.63, ALogP 3.75, HBA 9, HBD 2, PSA 118.45, QED 0.35
Compound (SMILES): O=C(Nc1nncs1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: HGVCJDAPFAKUPF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase reporter gene assay
Measurement: EC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 322.35, ALogP 2.5, HBA 7, HBD 1, PSA 85.07, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: MXCXNIGURPRICY-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused RORgammat (unknown origin) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity by dual-luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.57, ALogP 4.31, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: AMVDJWNLJDFPBW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.53, ALogP 5.55, HBA 5, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H]2SC(N3CC[C@@H](F)C3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: VCSHCJSUIAAFJA-ZXEGLVKPSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 292.33, ALogP -1.06, HBA 7, HBD 3, PSA 85.52, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(OC(F)(F)F)c1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: UVMWHEAFGOZAPV-QJPTWQEYSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.49, ALogP 1.33, HBA 12, HBD 3, PSA 177.7, QED 0.41
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN(Cc5ccccc5)Cc5cn(CCOCCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: JLQMCYYSZMKNHA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1302.4
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2cccc(F)c2)nn1
InChIKey: IWDPHKMXZATXEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 547.95, ALogP 5.65, HBA 8, HBD 2, PSA 106.85, QED 0.23
Compound (SMILES): CCc1ccc(OCCCCCCN2CCC(C)CC2)cc1
InChIKey: YPZAIVRBDAFEOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 303.49, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccncc1
InChIKey: KQHCKOSDQJMVFO-XZOQPEGZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.55, ALogP 3.3, HBA 5, HBD 1, PSA 83.89, QED 0.55
Compound (SMILES): O=C(CC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC2(COC2)C1
InChIKey: QSFHXYRGMIEPQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of human GAL4-fused RORgammaT LBD expressed in human HEK293T cells incubated for 16 to 20 hrs by steady-glo luciferase assay
Measurement: EC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 626.58, ALogP 5.48, HBA 5, HBD 0, PSA 76.15, QED 0.32
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)c(C)c1
InChIKey: ASEDRENIXYQKTG-UHFFFAOYSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of DHCR7 (unknown origin)
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 364.56, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DIWPGZDHSWXEGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 331.35, ALogP 2.06, HBA 6, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCOCC3)cc2CN2CCc3ccccc3C21
InChIKey: VTWLCCKOONFZLR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 478.64, ALogP 4.17, HBA 6, HBD 1, PSA 57.28, QED 0.57
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
InChIKey: REZMUAZEBVJSAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 574.17, ALogP 6.9, HBA 7, HBD 3, PSA 96.76, QED 0.18
Compound (SMILES): CC(C)C(=O)Nc1nnc(N2CCC(Oc3nnc(NC(=O)CC4CC4)s3)CC2)s1
InChIKey: YIGCPWMZLKZHNN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.58, ALogP 2.77, HBA 10, HBD 2, PSA 122.23, QED 0.63
Compound (SMILES): Cc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(Cl)cc3)c2n1
InChIKey: LRMOBVZLNQXLBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation of mouse GAL4-fused PPARalpha expressed in human HepG2 cells after 24 hrs by dual renilla-luciferase reporter gene assay
Measurement: EC50 = 11270 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.79, ALogP 4.2, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1
InChIKey: VNLGODQDOSGIMV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.47, ALogP 3.78, HBA 6, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: IAINQPVVZAMDKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Test of Small Molecule Compounds for Inhibiting the Activity of VEGFR-2 Kinase: 1. Dilution of the compound: a total of 12 concentrations were obtained using a 4-fold gradient dilution from the highest concentration of 10000 nM (the maximum final concentration of the drug used in this experiment is 10000 nM, and the minimum final concentration is 0.002384 nM),2. 2.5 μl of the gradient-diluted compounds was taken with a transfer pipette to a 384-well plate,3. Addition of enzyme: 5 μl of 2×VEGFR-2 kinase was taken with a transfer pipette to the corresponding reaction well of the 384-well plate, which was mixed and pre-reacted at room temperature for 30 min,4. 2.5 μl of 4× substrate/ATP Mix was taken with a transfer pipette to the corresponding reaction well of the 384-well plate,5. Negative control: 2.5 μl/well 4× substrate/ATP Mix and 7.5 μl 1× Kinase Assay Buffer were added to the wells of the 384-well plate,Positive control: 2.5 μl/well 4× substrate/ATP Mix, 2.5 μl/well 1× Kinase Assay Buffer containing 4% DMSO, and 5 μl/well 2×VEGFR-2 solution were added to the 384-well plate. The final concentration of DMSO in the reaction system is 4%,6. The mixture was mixed well and then centrifuged and reacted at room temperature in dark for 60 min,7. Termination of the enzymatic reaction: 5 μl of 4× Stop solution was taken with a transfer pipette to the wells of the 384-well plate, mixed and then centrifuged, and reacted at room temperature for 5 min,8. Development of the reaction: 5 μl of 4× Detection Mix was taken with a transfer pipette to the wells of the 384-well plate for color development, and the mixture was mixed and then centrifuged and reacted at room temperature for 60 min,9. The 384-well plate was placed into the Envision plate reader and the signal was detected using the appropriate program,10. Analysis and processing of the raw data:The drug concentrations and the corresponding inhibition rates were input into GraphPad Prism5 for calculation, and the inhibition rate of the compound was calculated as follows: inhibition rate (%)=[1−(experimental well reading value−negative control well reading value)/(positive control well reading value−negative control well reading value)]×100%. Processing with GraphPad Prism5 software yielded the corresponding IC50 value (the concentration of the compound at which 50% of the highest inhibition of the enzyme is achieved).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 661.58, ALogP 6.24, HBA 9, HBD 2, PSA 116.3, QED 0.16
Compound (SMILES): Oc1ccc(Cl)cc1-c1cnc[nH]1
InChIKey: CUHAKEYVFFILBK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 194.62, ALogP 2.44, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(C#N)c1
InChIKey: PPJGIMHETAHBGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO1 expressed in Escherichia coli assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 397.31, ALogP 1.8, HBA 9, HBD 4, PSA 157.69, QED 0.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: ZTDBHWGOQHAIQU-WDOFQDPWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 839.95, ALogP -2.3, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1OC
InChIKey: OJODVAHCAIUCKZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) after 60 mins by FRET assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 382.46, ALogP 2.87, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): Clc1ccc2sc(SCCCCN3CCCCCC3)nc2c1
InChIKey: HNACUVPMJOSRKZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 354.97, ALogP 5.7, HBA 4, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): COc1ccc2nc(NC(=O)CC3CCN(C#N)C3)sc2c1
InChIKey: HDSDEAKVBLFLNV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.39, ALogP 2.44, HBA 6, HBD 1, PSA 78.25, QED 0.88
Compound (SMILES): CC1Cc2cc(C(F)(F)F)ccc2-n2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)c21
InChIKey: ITJOYYCBRTYJGY-RGPOINIYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 119.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.49, ALogP 5.2, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: PICQSQIBDNMOOA-WIHCDAFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.73, ALogP 5.24, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)c1
InChIKey: MTQJTEQPZUVHRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 432.49, ALogP 2.21, HBA 9, HBD 3, PSA 136.77, QED 0.4
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccc(C#N)cc4)C3)cc2oc1=O
InChIKey: VRRAACLPQFMWKW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.49, ALogP 4.57, HBA 5, HBD 0, PSA 66.47, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCOc2ccc3ccc(=O)oc3c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DPYYRBNMSJKMCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 545.9, ALogP 5.92, HBA 5, HBD 3, PSA 109.67, QED 0.2
Compound (SMILES): Fc1ccc(-c2ccc3nnc(Sc4ccc5nc(NCCN6CCOCC6)sc5c4)n3n2)cc1
InChIKey: VKQVGHSFCUKNLV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET in human MKN45 cells assessed as reduction in pMET Y1230/1234/1235 level incubated for 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.62, ALogP 4.44, HBA 10, HBD 1, PSA 80.47, QED 0.35
Compound (SMILES): O=C(O)c1cc(C#Cc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: UXIJZHONMIGNSS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to guinea pig sigma1 receptor by PDSP assay
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.47, ALogP 5.94, HBA 2, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): O=C(c1cc(-c2ccc(=O)[nH]c2)on1)N1CCC(Cc2ccc(Cl)cc2)CC1
InChIKey: JSLWJSAFLHFICN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.86, ALogP 3.78, HBA 4, HBD 1, PSA 79.2, QED 0.73
Compound (SMILES): Cc1cc(NCC2(F)CCNCC2)c2nc(-c3nnc4c5c(cnn34)N(C)CCO5)ccc2c1
InChIKey: LURWYEWOUAIFNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 2.98, HBA 9, HBD 2, PSA 92.5, QED 0.48
Compound (SMILES): O=C(C1CCN(c2ncccn2)CC1)N1N=CC[C@H]1c1ccccc1
InChIKey: JMNXBVBDVFTMNS-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 335.41, ALogP 2.65, HBA 5, HBD 0, PSA 61.69, QED 0.87
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3nsnc3c2)n1
InChIKey: XUAVWUMXDMEOOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 5.24, HBA 8, HBD 1, PSA 92.31, QED 0.35
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1cc(Cl)nc(NC2(c3cn(-c4ccc(F)c(Cl)c4)cn3)CC2)n1
InChIKey: WEGPNEGZXLJBMM-XHDPSFHLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as inhibition of 2HG production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.32, ALogP 4.89, HBA 7, HBD 1, PSA 85.17, QED 0.49