lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(SC)c3)n2n1
InChIKey: LZRHAZRGHSSHLR-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.44, ALogP 3.3, HBA 6, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): CCCCCCNC(=O)N1C(=O)c2ccccc2C1=O
InChIKey: AABQABNKAIQJFE-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 274.32, ALogP 2.57, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): C/C(=C\CCP(=O)([O-])CP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
InChIKey: KXFOALMBZYBRLI-XAEFZVGHSA-K
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation treated for 72 hrs measured on day 11 post last treatment by flow cytometry
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 258.15, ALogP 0.72, HBA 3, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CC(=O)NCCCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FHFIMGDDTSEHOO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 427.42, ALogP 3.34, HBA 9, HBD 2, PSA 149.49, QED 0.21
Compound (SMILES): c1ccc2cc(Cn3cnc4c(N5CCOCC5)ncnc43)ccc2c1
InChIKey: GTFGFPRNMDUSAC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 345.41, ALogP 2.86, HBA 6, HBD 0, PSA 56.07, QED 0.57
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3cccnc3)cc2c1C
InChIKey: RIONXFKDPNCVCI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 360.39, ALogP 3.11, HBA 6, HBD 1, PSA 98.5, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1
InChIKey: KIBAGJJYKVYEQV-ZNZIZOMTSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.65, ALogP 5.95, HBA 3, HBD 2, PSA 55.48, QED 0.34
Compound (SMILES): Cn1cc(C2=C(c3c(Cl)ccc4ccc(CN)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: RWYIXXFPIXIFNJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 415.88, ALogP 4.01, HBA 4, HBD 2, PSA 77.12, QED 0.5
Compound (SMILES): O=CC1=CCC[C@@H](C(=O)O)[C@]2(C1)Oc1ccc(O)cc1C2=O
InChIKey: TWZIYFUINRYVHC-LRDDRELGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 302.28, ALogP 1.72, HBA 5, HBD 2, PSA 100.9, QED 0.81
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4ccccc4)c3)ccc12
InChIKey: FPWDMMCINVOLSZ-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at recombinant human beta1 adrenergic receptor expressed in CHO cells assessed as accumulation of cyclic AMP after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 3.37, HBA 6, HBD 4, PSA 116.34, QED 0.27
Compound (SMILES): Cc1cccc(-c2nc(C(=O)N3CCOCC3)cs2)c1C
InChIKey: XYCQWEVLFNHMMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.4, ALogP 2.9, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): Cc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: DQVNBURBSZWDAO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 2.44, HBA 6, HBD 1, PSA 78.21, QED 0.62
Compound (SMILES): CNCC(C)(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: BYWPPTHPCWUJSH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 532.11, ALogP 5.61, HBA 8, HBD 3, PSA 105.24, QED 0.31
Compound (SMILES): O=C1CC(c2cccc3ccc(F)cc23)C(=O)N1
InChIKey: VRIMRXAAUXFFOF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 243.24, ALogP 2.11, HBA 2, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
InChIKey: IDGCPAFIELNTPI-TZIWHRDSSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.46, ALogP 3.95, HBA 3, HBD 2, PSA 76.64, QED 0.66
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)c1C
InChIKey: KALLOLBEBICTLA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 448.53, ALogP 3.49, HBA 8, HBD 4, PSA 120.09, QED 0.43
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccccc3)c(NCc3ccccc3)n2c1
InChIKey: XDHTZIPOEDTZSK-BUHFOSPRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 339.44, ALogP 5.43, HBA 3, HBD 1, PSA 29.33, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1
InChIKey: RWBFOBXMHNKTCX-UDWIEESQSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 337.45, ALogP 3.81, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): C[C@H]1CNC(=N)N1Cc1cccnc1
InChIKey: HGMUFJUNPMYLNE-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 36547 nM (pChEMBL 4.440000057220459)
Descriptors: MW 190.25, ALogP 0.81, HBA 2, HBD 2, PSA 52.01, QED 0.73
Compound (SMILES): O=C(Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1)Nc1ccc(Cl)cc1Cl
InChIKey: JOHVTARORRBZSE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 19130 nM (pChEMBL 4.71999979019165)
Descriptors: MW 548.46, ALogP 6.03, HBA 8, HBD 1, PSA 98.48, QED 0.24
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1
InChIKey: QGGBJCCFQMWVFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.51, ALogP 5.95, HBA 3, HBD 1, PSA 100.48, QED 0.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: WOFDJLFPEWSAPJ-YEJBJNCVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as increase in IBMX-induced cAMP accumulation after 45 mins by [125I]cAMP flash plate assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1180.42
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cccc2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QRLPKJDWUSFLSQ-ACCKVQGESA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 587.85, ALogP 7.78, HBA 3, HBD 3, PSA 86.63, QED 0.28
Compound (SMILES): CC(C)CC1C(=O)N=C(N)N1c1nc(NC(=N)N)nc(NC2CCC(Nc3nc(NC(=N)N)nc(N4C(N)=NC(=O)C4CC(C)C)n3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WVHPJQKBKSRFQL-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 692.8, ALogP -0.35, HBA 16, HBD 10, PSA 342.58, QED 0.1
Compound (SMILES): NC(=O)c1cnc(O[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: KZOSOTXLAKRUGU-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 353.45, ALogP 3.19, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncn2)cc1=O
InChIKey: MRSUXUWMTZIJFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 427.31, ALogP 2.15, HBA 7, HBD 1, PSA 75.94, QED 0.69
Compound (SMILES): NCc1cc(Oc2cccc(Oc3ccccc3)c2)nc(C(F)(F)F)c1
InChIKey: TYKKVMXTDTXEFH-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 360.34, ALogP 5.14, HBA 4, HBD 1, PSA 57.37, QED 0.68
Compound (SMILES): Cn1nccc1-c1cc2c(cc1C(=O)N[C@H](CO)c1ccccc1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: ZSOUIIYEVVOIFV-MTCPJELPSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 453.5, ALogP 3.37, HBA 5, HBD 4, PSA 112.04, QED 0.34
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc(Cl)cc4)c3c(=O)n12
InChIKey: FHMXPAZCYYUXLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 577.05, ALogP 4.33, HBA 10, HBD 1, PSA 142.31, QED 0.3
Compound (SMILES): CN(C/C=C/c1ccc(C#N)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: MFNPMMUYESWRDW-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 784.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 301.39, ALogP 4.18, HBA 2, HBD 1, PSA 42.82, QED 0.77
Compound (SMILES): Cl.O=C(O)c1ccccc1O[C@H]1CN[C@H](C(=O)O)C1
InChIKey: BJTDKEZUWJPODY-JXLXBRSFSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.24, ALogP 0.58, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCCc1cccnc1
InChIKey: LUESABYAYGJJPE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.35, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.63
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCCN(Cc3ccc(S(N)(=O)=O)cc3)C2)nc2ccsc12
InChIKey: ZBSIUEMPAJMIOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 1170 nM (pChEMBL 5.932000160217285)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): CCCCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12
InChIKey: XNCSRMKXGXDHTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human HL60 cells assessed as reduction in C-myc production after 24 hrs by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 325.37, ALogP 3.17, HBA 5, HBD 2, PSA 92.79, QED 0.65
Compound (SMILES): COc1ccc(CNc2nc(N=[N+]=[N-])nc3ccccc23)cc1OC
InChIKey: YNSAZYAFQJJOAO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 336.36, ALogP 4.2, HBA 6, HBD 1, PSA 105.03, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
InChIKey: KLHOCHQJHXNKAS-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 552.63, ALogP 5.29, HBA 7, HBD 2, PSA 102.02, QED 0.31
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ncn(CC(F)F)n2)CC1
InChIKey: YLRSLIWLHGPCOC-CLCZQPDDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta1 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.62, ALogP 2.9, HBA 7, HBD 2, PSA 86.52, QED 0.45
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C/C=C\C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC1=O
InChIKey: QVSGRSPPNDRTQL-WRRBQJLKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1456.68
Compound (SMILES): COC(=O)c1cc(O)ccc1-c1ccc(C#N)n1C
InChIKey: LKGALXGNPZFXRT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 1450.3 nM (pChEMBL 5.840000152587891)
Descriptors: MW 256.26, ALogP 2.06, HBA 5, HBD 1, PSA 75.25, QED 0.83
Compound (SMILES): Nc1nccn2c([C@@H]3CCC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: RXTBDWMAPHSRCE-SJORKVTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2) (SEQ.ID.NO.: 1), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phosphoTyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10)) compound concentrations.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 524.5, ALogP 5, HBA 7, HBD 3, PSA 135.5, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(NC(=O)C(F)(F)F)cc2Cl)cc1
InChIKey: XXQQYBWXNCCULQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.84, ALogP 5.07, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C(O)CC1COC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: GXUZUPUMLJASRP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(N=C=S)cc3)n2)c1
InChIKey: WJJPRCLLRUIOGI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 428.48, ALogP 4.32, HBA 8, HBD 1, PSA 94.29, QED 0.36
Compound (SMILES): Cn1c2ccc(NC(=O)CCC(=O)O)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: UOXAKFRYHMNGIM-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.66, ALogP 4.22, HBA 8, HBD 3, PSA 135.32, QED 0.21
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]c4c(c23)CCC4)CC1
InChIKey: YHHNGWXZLXNBPY-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 299.42, ALogP 2.73, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCN1CCN(c2ccccn2)CC1
InChIKey: BRQWXEAPGVSJFQ-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 554.74, ALogP 5.18, HBA 6, HBD 0, PSA 58.14, QED 0.24
Compound (SMILES): O=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIKey: OTPMKDLEGDWPCS-MGBGTMOVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 654.7, ALogP 8.4, HBA 4, HBD 1, PSA 48.47, QED 0.2
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnc6ccccc65)cc4Cl)C3)ncc(Cl)c12
InChIKey: ABEOONNPOGQYDK-CYBMUJFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.37, ALogP 4.46, HBA 8, HBD 2, PSA 115.1, QED 0.37
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(Br)cc3)cc2o1
InChIKey: OYQVJRKBTAURET-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 399.16, ALogP 5.15, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)CC3CCCNC3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: SEICDUUIVWDVDG-BMTNDILFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.53, ALogP 3.97, HBA 3, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCOc1ccc3ccc(=O)oc3c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FLECULXDKQQRRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 544.99, ALogP 5.14, HBA 7, HBD 1, PSA 99.77, QED 0.21
Compound (SMILES): COc1cccc(-c2cccc(-n3cc(CNCC4CCCCC4)c4ccccc43)c2)c1
InChIKey: GEQDTPHGUQIIBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 424.59, ALogP 6.98, HBA 3, HBD 1, PSA 26.19, QED 0.35
Compound (SMILES): O=C(CNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1)NCCCCN[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: IVRUVQIFMAFFKV-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 614.15, ALogP 4.83, HBA 7, HBD 5, PSA 132, QED 0.14
Compound (SMILES): NC(=O)CN[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: PSZRVHMMUADGIJ-WGSAOQKQSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.55, ALogP 4.03, HBA 7, HBD 3, PSA 121.08, QED 0.39
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@]3(F)CN(c4nc5cc(Cl)ccc5o4)C[C@@]3(F)C2)c1
InChIKey: UBIJKRJHZSJILK-ZRZAMGCNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 484.89, ALogP 3.76, HBA 7, HBD 0, PSA 80.29, QED 0.44
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(CCO)c34)c(C)cn2)c1
InChIKey: RDLMOSHWBGSYSK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.42, ALogP 3.99, HBA 6, HBD 2, PSA 75.86, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: DOZIENYKMFCGSP-HSZRJFAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.61
Compound (SMILES): C=CC(=O)Nc1cc(F)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: NFOIDCJSJKUMAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 543.6, ALogP 3.86, HBA 9, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2CCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YJLXHQJWGPXYIB-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of biotinylated vitronectin from human integrin alphaVbeta5 measured after 3 hrs by solid-phase receptor binding assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 483.53, ALogP -4.66, HBA 8, HBD 9, PSA 244.86, QED 0.09
Compound (SMILES): c1ccc(Nc2ccnc3cc(-c4cccs4)ccc23)cc1
InChIKey: OGUBDLHAPQGPJK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 302.4, ALogP 5.71, HBA 3, HBD 1, PSA 24.92, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OC/C=C/CO2
InChIKey: NJNZLBJSRUADEP-NUALSEBGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 530, ALogP 2.58, HBA 7, HBD 2, PSA 134.59, QED 0.58
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
InChIKey: GYCSEJAVIJOJHF-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 418.5, ALogP 2.57, HBA 7, HBD 1, PSA 89.69, QED 0.76
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1cc(OC)c(OC)cc1Br
InChIKey: CLCFASDATULIBW-MWLCHTKSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 343.22, ALogP 3.21, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
InChIKey: DGVQBEQHOGBTQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.42, ALogP 5.28, HBA 5, HBD 3, PSA 71.1, QED 0.37
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5F)c4)cnc3c2)cn1
InChIKey: AQIQDIPUFWRILR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.56, ALogP 4.24, HBA 7, HBD 1, PSA 90.68, QED 0.33
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@H](F)C3)[nH]c(=O)c2s1
InChIKey: FDEJAQFDFFZDST-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.39, ALogP 2.23, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)NCC2NCCc3ccccc32)c1
InChIKey: JQGHVAPVVBRXMT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.37, ALogP 2.61, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KZYIBERUTGMWIW-WILYLXEWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 542.49, ALogP 2.9, HBA 7, HBD 1, PSA 118.04, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1CCCCC1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: UPFUUVQOGOFJPD-XZQNLZECSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 995.2, ALogP -4.36, HBA 13, HBD 17, PSA 463.01, QED 0.02
Compound (SMILES): NC(N)=N/C(N)=N/Cc1ccccc1Cl
InChIKey: ODEDYCTVVHOSHW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 225.68, ALogP 0.43, HBA 1, HBD 3, PSA 102.78, QED 0.5
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIKey: RPVORBKHTZKTGY-LZQZFOIKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-b in presence of varying levels of glucose-1-phosphate and constant concentration of glycogen and AMP preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition by Lineweaver-Burk plot method
Measurement: Ki = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.32, ALogP -1.05, HBA 7, HBD 5, PSA 137.51, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AZXQFCWZIWBGGA-CYVQWCFPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3394.75
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(F)c4)c32)ccc1Cl
InChIKey: WYEWMQYSJQMPJD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 549.45, ALogP 8.37, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)c2)cc1
InChIKey: SXLQVLBGTXXABW-OGGGYYITSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant TCPTP (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 804.34, ALogP 9.22, HBA 10, HBD 1, PSA 143.53, QED 0.09
Compound (SMILES): CCCCCc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: TZPBHNPMGAABNE-WOJGMQOQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 455.6, ALogP 6.55, HBA 3, HBD 2, PSA 60.77, QED 0.3
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cc2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: GVBOPEDUJHEBNN-CTNGQTDRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in LTA-stimulated IL6 production pretreated for 30 mins followed by LTA stimulation after 5 hrs by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.45, ALogP 2.83, HBA 6, HBD 5, PSA 106.51, QED 0.39
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1CCc1ccccc1
InChIKey: IWWFTXRWXXTZLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.44, ALogP 2.47, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): Cc1ccc(CN(CC(=O)N2CCC(N)CC2)c2ccc(C#N)cc2)cc1
InChIKey: LAPLXFTZTXCHJN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.48, ALogP 2.82, HBA 4, HBD 1, PSA 73.36, QED 0.89
Compound (SMILES): COc1ccc(-c2ccc(Oc3ccccc3C(C)C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: PGRVQMQFSUHFPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.59, ALogP 7.93, HBA 4, HBD 3, PSA 96.89, QED 0.22
Compound (SMILES): O=C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: HYJTUULYIOBNLS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 260.3, ALogP 3.88, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FDCFMBVYAORRGJ-KXEQMSFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1019.22
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCCN(C)C)ncn2)CC1
InChIKey: UZPXHYLFKLVCPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 575.03, ALogP 5.74, HBA 6, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): CC(C)(N)c1nc(-c2ccc(S(C)(=O)=O)cc2)c[nH]1
InChIKey: PXQWUVQQMMMFEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Cy3B-labeled ligand binding to recombinant human ERG expressed in HEK293 cells by fluorescence polarization method
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 279.37, ALogP 1.67, HBA 4, HBD 2, PSA 88.84, QED 0.89
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: XOLAOFXBPNDMTP-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 509.58, ALogP 5.86, HBA 5, HBD 1, PSA 61.36, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1
InChIKey: QPXZVVCTRSBLHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 461.99, ALogP 4.81, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): COc1ccc(F)cc1C1CC1CNC1(c2ccccc2OC)CC1.Cl
InChIKey: CLEHPHXIWRHWIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 341.43, ALogP 4.23, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC(F)(F)C3)cc2)cn1
InChIKey: XEKMGJCVLWWIGJ-QPJJXVBHSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.44, ALogP 3.58, HBA 5, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): Cc1cccc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)c4ccccc34)cc2)c1
InChIKey: LPEQHZBXIAGPCV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from recombinant human kappa-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 436.56, ALogP 6.38, HBA 3, HBD 1, PSA 55.56, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NMQRSXOZWSCBAZ-YTAGXALCSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1154.34
Compound (SMILES): CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2C(OC[C@H]2CC2(F)F)C[C@H]1C
InChIKey: HCTGGDLUYRDBEX-LGIFMMBTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated histone H4 as substrate after 1 hr by AlphaScreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.46, ALogP 4.74, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cccc3[nH]2)CC1
InChIKey: QYNYCCPVYPMVMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 576.67, ALogP 6.42, HBA 4, HBD 2, PSA 81.57, QED 0.25
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCOCC1
InChIKey: HWBRIQBWLONMBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to PARP2 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.39, ALogP 1.89, HBA 8, HBD 1, PSA 97.54, QED 0.58