lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2cc(-c3ccc(Cl)cc3)on2)c(F)c1
InChIKey: DSRNQXXNCQBFOK-DJJJIMSYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 in human HL-60 cells assessed as inhibition of chemotaxis by measuring reduction in cell migration
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.82, ALogP 3.98, HBA 5, HBD 2, PSA 76.39, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCCC3CCNCC3)ccc21
InChIKey: BPIMLOAOSZMOIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.6, ALogP 3.27, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCNS(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: QPGIWEPLOILZSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 1.79, HBA 6, HBD 2, PSA 85.89, QED 0.63
Compound (SMILES): C=CC(=O)Nc1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: JBMUWBUCVSKHLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Binding affinity to human GLP (982 to 1266 residues) assessed as dissociation constant by isothermal titration calorimetry method
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.66, ALogP 3.91, HBA 8, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(OC(C)C)c(C#N)c4)C3)cc2)C1
InChIKey: IXDVOIQWGINNDV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 3.82, HBA 7, HBD 0, PSA 84.15, QED 0.62
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCOC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: BKRXMWPXDQLCFW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.45, ALogP 2.66, HBA 8, HBD 2, PSA 120.26, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc1ccc(O)cc1
InChIKey: WXYVFLSKRTUFAE-VZVHPENPSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 540.62, ALogP 1.37, HBA 8, HBD 6, PSA 176, QED 0.18
Compound (SMILES): Cc1ccc(O)c(Cl)c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: XSNFPLSUBIEKQI-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.8, ALogP 2.92, HBA 6, HBD 3, PSA 120.05, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: FHFQXWQTCMHWQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 430.51, ALogP 4.82, HBA 5, HBD 3, PSA 92.35, QED 0.52
Compound (SMILES): CC#Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C
InChIKey: VRECINGNBPANGK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of PARP11 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.39, ALogP 2.69, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): O=C(CCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1)NO
InChIKey: VQSJAPRQBZTRFP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha using RRRADDSDDDDD as substrate incubated for 30 mins by [gamma-32P]-ATP based scintillation counting analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 616.89, ALogP 3.21, HBA 8, HBD 2, PSA 110.75, QED 0.19
Compound (SMILES): FCCCN1CC(Oc2ccc(Oc3c(-c4ccc(F)cc4CC(F)(F)F)sc4c3ccc3[nH]ncc34)cc2F)C1
InChIKey: MOBMJKFGQNCMFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 591.58, ALogP 8.04, HBA 5, HBD 1, PSA 50.38, QED 0.18
Compound (SMILES): O=c1[nH]cc(CSc2ccc(C(F)F)cc2)[nH]c1=O
InChIKey: DLHGRKAZQBZUNQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 284.29, ALogP 2.29, HBA 3, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): O=C(C[C@H](CCN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)Nc1nnn[nH]1
InChIKey: YCKUNACEAHBTMG-KRWDZBQOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 609.6, ALogP 4.45, HBA 8, HBD 3, PSA 133.72, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cc3)ncc2Cl)c1
InChIKey: RHCGVRDKBMISGQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.89, ALogP 7.36, HBA 5, HBD 2, PSA 49.84, QED 0.34
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl
InChIKey: YGQHDZIFDFUZRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 300.76, ALogP 4.2, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: RSEVUFDNBHHQMG-UDCKCYQBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 600.12, ALogP 2.12, HBA 11, HBD 3, PSA 124.55, QED 0.39
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc5ccccc5c4)cc3c2n1-c1ccc(F)cc1
InChIKey: PNJYUHUXRYSOSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 201.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.46, ALogP 6.84, HBA 3, HBD 0, PSA 30.71, QED 0.32
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: DMXKZVDCWGJXLG-VBHAUSMQSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human full length recombinant GST-tagged PRMT4 (2 to 608 residues) using histone H3 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 650.7, ALogP 1.17, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): Clc1ncc(Cl)c(-c2c[nH]c3ncccc23)n1
InChIKey: STWMVHZNUMMHCC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 70 mins in presence of 250 uM by ADP-Glo kinase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.1, ALogP 3.33, HBA 3, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: DZHAARXFORRSFU-HLYSKSGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(Nc4ccc(C5CC5)nc4)c3Cl)CC2=O)CCO1
InChIKey: NRQARCCHBBGTDO-LCAJTWGOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 468, ALogP 4.9, HBA 5, HBD 3, PSA 90.34, QED 0.58
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)cc2)cc(C)c1Cl
InChIKey: FCRVZSFELPGVDC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 720.59, ALogP 8.03, HBA 10, HBD 2, PSA 158.6, QED 0.1
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C6CCOCC6)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: VVGBSNRZVJGQFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 164.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 602.62, ALogP 5.29, HBA 8, HBD 1, PSA 103.93, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1coc2c(Cl)cccc12)B(O)O
InChIKey: LVRYKEGBEKKPBZ-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 2062 nM (pChEMBL 5.690000057220459)
Descriptors: MW 357.6
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: VIZCCTVYPJKZBP-MXRVHOMPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 972.13, ALogP 0.24, HBA 12, HBD 8, PSA 335.9, QED 0.06
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Oc1ccccc1Cl
InChIKey: AMHXRNDEHCSZKC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 278.69, ALogP 3.47, HBA 3, HBD 2, PSA 66.76, QED 0.9
Compound (SMILES): CCc1c(-c2ccnc(C)c2)[nH]c2c(F)cc(C3CCNCC3)cc12
InChIKey: GUEBYNSBHCJAKZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.44, ALogP 4.71, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): COCC(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(C)n1
InChIKey: DKYGJMWGBWWOMN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 396.41, ALogP 2.27, HBA 8, HBD 2, PSA 120.26, QED 0.66
Compound (SMILES): COCCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: DQERLKUHEUIJOF-ZDUSSCGKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 291.11
Compound (SMILES): O=S(=O)(N1CCc2cc(C3CC3NCC3CCNCC3)ccc21)C(F)(F)F
InChIKey: KJPVUNDSPJYEQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 403.47, ALogP 2.34, HBA 4, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): C[C@H](NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1)c1ccncc1
InChIKey: FFVXISWLYSJERX-INIZCTEOSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to 369 residues) transfected in HEK293T cells using NanoBRET NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.5, ALogP 3.1, HBA 8, HBD 2, PSA 102.67, QED 0.5
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC[C@@H](C(=O)NCC#N)C1
InChIKey: ZSDNEXABROUHAK-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 313.36, ALogP 0.66, HBA 6, HBD 2, PSA 100.94, QED 0.8
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(OC(F)F)nc4)CC3)cc2[nH]c1=O
InChIKey: QAYXPOVVNWSHEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 415.44, ALogP 2.8, HBA 6, HBD 1, PSA 74.35, QED 0.67
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3ccc(S(N)(=O)=O)c(C)c3C)cc2)cc(C)n1
InChIKey: HAXJROUNDJLRHV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.58, ALogP 5, HBA 4, HBD 2, PSA 101.73, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCNCCC(=O)O
InChIKey: MKKYXMZTDFKYBR-ANZJIFDASA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 533.63, ALogP 0.04, HBA 8, HBD 7, PSA 195.87, QED 0.12
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc(O)c(O)c1
InChIKey: GXOIDNQUVCIRHX-WQLSENKSSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.3, ALogP 2.04, HBA 5, HBD 4, PSA 93.95, QED 0.5
Compound (SMILES): COc1cc(NC(=O)CCCCCCC(=O)NO)ccc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: WUPDRBBYEINKAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) incubated for 40 mins in presence of ATP by kinase-glo plus luminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.6, ALogP 5.17, HBA 8, HBD 4, PSA 130.4, QED 0.12
Compound (SMILES): C[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: OALDQYAEGKTKSL-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 282.41, ALogP 3.94, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COCCN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: HUKCKPJZSKUEPW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human recombinant HDAC8 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.38, ALogP 2.2, HBA 5, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): [N-]=[N+]=NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1
InChIKey: PDRSXISLBNGOBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4551 nM (pChEMBL 5.340000152587891)
Descriptors: MW 390.42, ALogP 2.62, HBA 6, HBD 1, PSA 136.61, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1CCc2c(ccc3c2C(=O)C(=O)c2c(CO)coc2-3)C1(C)C
InChIKey: IIKBEPVPOUPRPM-HNNXBMFYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 368.39, ALogP 2.97, HBA 6, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QHCCYMQVQIXGMM-SLHDEKGNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CSc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JUBMILSSQMNPKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 336.48, ALogP 2.39, HBA 4, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1c(Cl)cccc1N3
InChIKey: YTWXNJUDCABXGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 448.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): COc1ccccc1NCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: CSDBSZTUUSMSCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 5823 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.51, ALogP 3.12, HBA 8, HBD 5, PSA 125.8, QED 0.25
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4)c3n2)C1
InChIKey: ASGMFNBUXDJWJJ-JLCFBVMHSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.45, ALogP 4.12, HBA 9, HBD 2, PSA 110.51, QED 0.4
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HICQRDPLMADMBD-RJVDFBNNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 2111.46
Compound (SMILES): COc1ccc(CCNC2=NS(=O)(=O)c3cc(F)ccc3N2)cc1
InChIKey: YFXKVCZCGGAZSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 2.14, HBA 5, HBD 2, PSA 79.79, QED 0.88
Compound (SMILES): O=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: CVSVLKJLLAPSRC-AWEZNQCLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 325.13
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccn2)cn1
InChIKey: XOCLVVBZUKTGHF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.44, ALogP 4.44, HBA 6, HBD 2, PSA 98.14, QED 0.44
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4C[C@H](O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: DKTOKFSQYVFDRK-KKXDTOCCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 460.54, ALogP 2.29, HBA 7, HBD 3, PSA 125.85, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: KGICPKKIUBLFER-VQTJNVASSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by susbstrate addition by photon-counter spectrophotometer analysis
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 483.52, ALogP 1.47, HBA 5, HBD 5, PSA 175.89, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MENIABFEGRBVAB-OXOGCWQMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 2939.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: QSBZUGMJVVHFGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 125.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 540.76, ALogP 5.78, HBA 6, HBD 1, PSA 80.47, QED 0.22
Compound (SMILES): Clc1ccc2c(c1)C1CC2CCCN1CCc1ccccc1
InChIKey: DNKOFAGMIMGCMM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor/TMEM97 (unknown origin) assessed as inhibition constant
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 311.86, ALogP 5.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cc(Cl)cc(c1)N3
InChIKey: LCLXMIGHABMROA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: YQOFYKQRPLIWTL-POWYGARRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP (unknown origin) stably expressed in HEK293 cells assessed as forskolin stimulated cAMP accumulation incubated for 30 mins by radioactivity based scintillation counter analysis
Measurement: EC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 561.64, ALogP 1.33, HBA 7, HBD 5, PSA 180.99, QED 0.2
Compound (SMILES): Cc1nc(CN2CCC(OCc3ccc(Cl)c(F)c3)CC2)c2ccccn12
InChIKey: MYOVLIQCWOMBGM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 387.89, ALogP 4.62, HBA 4, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): CC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nnc(C6CC6)o5)c4)(CC2)CC3)no1
InChIKey: XUWUKXRBHHAXLU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: transient human FXR/Gal4-luciferase reporter assay: A Gal4-hFXR fusion construct reporter system was used as the primary assay to characterize compound activity. A construct including 5 copies of the Gal4 promoter response element upstream of a firefly luciferase reporter cDNA was stably expressed in HEK293 cells. This reporter cell line was maintained in Dulbecco's Modified Eagle's medium (DMEM; Gibco) supplemented with 1% penicillin-streptomycin (P/S) solution, 500 μg/mL Zeocin and 10% charcoal/dextran-treated fetal bovine serum (cs-FBS) at 37° C. in a humidified 5% CO2 atmosphere. Another plasmid was constructed in which the human cytomegalovirus promoter in the pcDNA3.1 vector directs the expression of the cDNA encoding a fusion protein comprised of the DNA binding domain from the Gal4 transcription factor fused to the ligand binding domain from human FXR.The day prior to transfection, the reporter cells in culture are detached from the plate with trypsin and plated into a T75 flask at a sufficient density to achieve approximately 90% confluence the next morning. The transfection reagents are prepared by separately diluting 25 μg of the pcDNA3.1-Gal4-FXR plasmid into 1.87 mL of Opti-MEM (Thermo-Fisher), and 40 μL of Lipofectamine 2000 (Thermo-Fisher) into 1.87 mL of Opti-MEM, and then adding the diluted DNA solution into the diluted Lipofectamine 2000 solution and incubating at room temperature for 15-20 minutes. The mixture is further diluted with 10 mL of a solution comprised of DMEM, 10% cs-FBS, and 1% P/S immediately prior to transferring to the cells. The maintenance culture media is aspirated from the cells and the final transfection mixture is added before the cells are incubated overnight at 37° C. in a humidified 5% CO2 atmosphere. This protocol can be scaled up, and the transiently transfected cells can be cryopreserved in an assay-ready format.For compound testing, 100 nL of the compounds (serial dilutions in DMSO) are dispensed with an Echo acoustic dispenser (Labcyte) into the wells of a Corning/Costar clear bottom 384-well white plate. The transfected cells are harvested, counted, and diluted such that 10-25,000 cells in 25 μL are plated into each well of the 384-well compound assay plate. The compound-treated cells are incubated overnight at 37° C. in a humidified 5% CO2 atmosphere. The next morning 25 μL of Steady-Glo (Promega) are added to each well of the plate, the mixture is incubated for 15 min. with shaking, and luminescence is measured on an Envision (Perkin Elmer) plate reader. Background counts from cells treated with DMSO alone are subtracted from all raw counts, and the corrected values are converted to a percentage of the control response attained with 8 μM GW-4064. These data are fit to a 4-parameter log agonist-response equation to calculate an EC50 value.
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 559.69, ALogP 6.81, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): Cc1nc(N2CCN(C)C(C(C)C)C2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: BAJWJQKHEVLEIH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.5, ALogP 5.49, HBA 8, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: FGCSKRKOSIKUGT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 315.33, ALogP 4.86, HBA 3, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): NC(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZJDSHDUROJZOKV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-(2-D-Ala)[Tyrosy1-3,5-]-DELTORPHIN II from Sprague-Dawley rat brain membrane delta opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.18, HBA 3, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)O[C@H]1CN2CCC1CC2
InChIKey: UUUBKRWEOPRKFC-JDRLYAORSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vivo agonist beta2 adrenoceptor activity in Dunkin-Hartley guinea pig trachea assessed as histamine induced contraction
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 750.85, ALogP 5.58, HBA 11, HBD 5, PSA 175.59, QED 0.06
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCC=CCC4)nc23)cc1Cl
InChIKey: WLCJNPFHCIGKND-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver Microsome using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.35, ALogP 7.38, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(-c2cssc2=S)cc1
InChIKey: GXKNLZFRRKFQCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 489.67, ALogP 4.45, HBA 7, HBD 1, PSA 104.26, QED 0.37
Compound (SMILES): Cc1nc(-c2cnc(NC3CCOCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: MUDZWVCKAOGYGL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 459.51, ALogP 3.32, HBA 9, HBD 2, PSA 119.84, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OCc3c(Cl)cncc3Cl)cc12
InChIKey: BTXYZLVEXOTMLW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 454.32, ALogP 5.71, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4cccc(Br)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: RDBYFPGWORQRTN-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 263.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.38, ALogP 5.2, HBA 4, HBD 2, PSA 75.18, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C#N)cn1)C[C@H](C)N2C(C)=O
InChIKey: FQIILLCMQDMGGP-SCLBCKFNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.45, ALogP 3, HBA 5, HBD 2, PSA 98.12, QED 0.85
Compound (SMILES): Fc1cc2c(cc1Cl)Nc1ncnc3ccc(cc13)OCCOCCO2
InChIKey: HMCUQWBFJYNLQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 676.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.79, ALogP 3.95, HBA 6, HBD 1, PSA 65.5, QED 0.64
Compound (SMILES): Cc1nc(N2CCOCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: CKZXLBVKAYSONS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 464.38, ALogP 4.55, HBA 8, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CN1C(=O)c2cc3ccccc3cc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21
InChIKey: MFWHDFGMXHATNR-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of GST-tagged NUAK1 (unknown origin) expressed in HEK293 cells using ALNRTSSDSALHRRR as substrate incubated for 30 mins in presence of [gamma-32P]-ATP by Cerenkov counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.54, ALogP 3.85, HBA 8, HBD 2, PSA 91.21, QED 0.49
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCc3ccccc32)cc1
InChIKey: RPCMTLXSDIBBNI-HSZRJFAPSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 transfected in human HL-60 cells assessed as inhibition of fMLF-induced intracellular calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 442.49, ALogP 4.41, HBA 3, HBD 2, PSA 85.23, QED 0.61
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: LOMBGAMTXFPUEJ-CIHAWVRQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 595.08, ALogP 2.34, HBA 11, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: NCYGASZSBZTJJB-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.55, ALogP 2.96, HBA 10, HBD 0, PSA 102.16, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N(C)C)C1
InChIKey: JUKPMIIZNGISMX-JETMSAPDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 by FRET assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 531.01, ALogP 2.04, HBA 10, HBD 3, PSA 121.31, QED 0.44
Compound (SMILES): C#CCNCc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N
InChIKey: MAERRSOCYPNKIO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant LDHB using pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 271.27, ALogP 2.07, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): COc1cc(CCNCc2cccc(O)c2)c(OC)cc1C#N
InChIKey: RTWSFJCMCLECPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A S159A mutant transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 312.37, ALogP 2.61, HBA 5, HBD 2, PSA 74.51, QED 0.77
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cnc5cn[nH]c5c4)CC3)cc2[nH]c1=O
InChIKey: GVBZXJBCNDEVRT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 210.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.46, ALogP 2.08, HBA 6, HBD 2, PSA 93.8, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NMMRTJBOGUWCEQ-HDCKLXEVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells by Topcount beta counter analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 3073.65
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nccc3C)[C@H](C)C2)cn1
InChIKey: SQQCZTRSSXULOZ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 495.53, ALogP 3.26, HBA 9, HBD 0, PSA 89.27, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNCCC(=O)c2ccccc2)cc1
InChIKey: XLRZAKMJZKOOAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 347.4, ALogP 0.84, HBA 5, HBD 3, PSA 118.36, QED 0.39
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(NC(=O)c4cccc(C#N)c4)c3Cl)CC2=O)CCO1
InChIKey: AWSRDDSRQUJMAJ-LCAJTWGOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.97, ALogP 4, HBA 5, HBD 3, PSA 118.31, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(Nc3ccccc3)n2)cc1
InChIKey: IHHMGOHBQQDXBP-AFUMVMLFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 494.97, ALogP 4.11, HBA 9, HBD 4, PSA 147.28, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-ZILBRCNQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): N#Cc1cccnc1N1CCN(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: RTVQLAGHMGMPSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 459.43, ALogP 3.59, HBA 6, HBD 0, PSA 49.64, QED 0.66
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCCC1.[I-]
InChIKey: LWXUOTSNAAEFIE-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 308.45, ALogP 4.48, HBA 1, HBD 0, PSA 9.23, QED 0.56
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)cc3)nc2n1C1CCCC1
InChIKey: XJKTXWSMMWPNTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using acetylated-histone peptide as substrate by Alpha Screen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 584.7, ALogP 5.66, HBA 10, HBD 1, PSA 105.73, QED 0.27
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AYBJEFYSKMWAOC-ZHACJKMWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 332.38, ALogP 2.15, HBA 5, HBD 2, PSA 98.49, QED 0.62
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)C2(C)C
InChIKey: PSKURLYZNQOBMG-HNNXBMFYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human HEK293 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 368.39, ALogP 2.97, HBA 6, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): C[C@H](CCC(=O)N1CCC(Oc2ccc(B(O)O)cc2)CC1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZIFDOLGFKFUTEG-SRAOFPMWSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity assessed as reduction in choline release using 18:1 LPC as substrate measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 595.63