lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: SEIMODXPKPYLDQ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.93, ALogP 4.38, HBA 6, HBD 2, PSA 56.32, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1nc(Br)c2cc(Oc3ccccc3)ccc2c1O
InChIKey: MOOCHEISIIMJAU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 417.21, ALogP 3.31, HBA 5, HBD 3, PSA 108.75, QED 0.55
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1
InChIKey: JUYKHRHYCJESLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 711.65, ALogP 5.19, HBA 12, HBD 2, PSA 116.05, QED 0.21
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)N1CCCC(C(=O)O)C1)c(O)c2O
InChIKey: COKUEECTCYPUSI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.42, ALogP 1.36, HBA 7, HBD 3, PSA 149.28, QED 0.53
Compound (SMILES): CNCCOc1ccc(N2Nc3c(c(=O)oc4cc(O)ccc34)-c3ccc(O)cc32)cc1
InChIKey: STFRZHCGJHWKDR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 160.53 nM (pChEMBL 6.789999961853027)
Descriptors: MW 431.45, ALogP 3.95, HBA 8, HBD 4, PSA 107.2, QED 0.28
Compound (SMILES): N#CC1=C(c2ccccc2)Nc2c(c(-c3cccs3)nn2-c2ccccc2)C12C(=O)Nc1ccc(Br)cc12
InChIKey: UBZVBNCZHKLZFZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by colorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 576.48, ALogP 6.96, HBA 6, HBD 2, PSA 82.74, QED 0.24
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31
InChIKey: UVNQICXVXBBWBT-AEFFLSMTSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin) by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 550.59, ALogP 5.29, HBA 7, HBD 1, PSA 94.38, QED 0.46
Compound (SMILES): C[C@H]1CN(C(=O)OCCCCO[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: ZARZTVDSAHZYSP-HNNXBMFYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 58.32 nM (pChEMBL 7.230000019073486)
Descriptors: MW 484.51, ALogP 2.58, HBA 8, HBD 0, PSA 132.18, QED 0.32
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(F)cc5)no4)cn3)cc21
InChIKey: CZLNHGRDBJUZFB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 687.65, ALogP 6.52, HBA 10, HBD 0, PSA 111.64, QED 0.16
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc3c21
InChIKey: CNSXYQFNXGFLJR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 574.68, ALogP 4.72, HBA 8, HBD 2, PSA 119.72, QED 0.34
Compound (SMILES): CN(c1ccc2nnc(Cl)n2n1)[C@H]1CC[C@@H](Nc2ccnc(C(F)(F)F)n2)CC1
InChIKey: DOWCGXJHPSJHSO-PHIMTYICSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.83, ALogP 3.45, HBA 8, HBD 1, PSA 84.13, QED 0.68
Compound (SMILES): C[C@@H]1CC=C2C(=O)[C@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@@]1(C)[C@@H]2C
InChIKey: PMBNNNXGNLUSDK-ZJINASCKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at PAFR (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.46, ALogP 4.05, HBA 3, HBD 0, PSA 42.13, QED 0.63
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cnc(OC)c3Cl)cc2F)c1=O
InChIKey: HURVWBMKBFRRLF-QMMMGPOBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 552.84, ALogP 2.86, HBA 10, HBD 2, PSA 133.39, QED 0.41
Compound (SMILES): CC(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: BPOUKBQXPAWWKE-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 252.28, ALogP 2.9, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC(=O)C2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BAYLVRHCVANSLN-VPHXOMNUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells assessed as decrease in Cbl-b auto-ubiquitination incubated for 60 mins in presence of Ub-FITC/ATP by TR-FRET assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 563.46, ALogP 2.08, HBA 8, HBD 3, PSA 132.55, QED 0.34
Compound (SMILES): O=C(Nn1c(=O)c(=O)[nH]c2cc(C#CCO)ccc21)c1ccccc1
InChIKey: PCXBQQXZKMXOMM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 335.32, ALogP 0.42, HBA 5, HBD 3, PSA 104.19, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: APKBGNTVZCZTJL-VAPQODERSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1029.23
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: DXHNTASNPDUFSU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 710.6, ALogP 6.66, HBA 10, HBD 1, PSA 145.9, QED 0.13
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)CCCC2)c1cccc(CN2CCC(O)CC2)c1
InChIKey: VLRYGRSTXJOCLP-QNVXDBMFSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 619.11, ALogP 6.27, HBA 6, HBD 3, PSA 94.03, QED 0.21
Compound (SMILES): Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccncc21
InChIKey: MBEHMHLXXRGWSZ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in presence of BETP by BETP sensitized time-resolved fluorescence assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 465.96, ALogP 5.11, HBA 6, HBD 0, PSA 56.07, QED 0.4
Compound (SMILES): COC1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1
InChIKey: FWWGKRMRSGIELS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.93, ALogP 5.51, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): CCCCN1CCN(CCCC2CCCCCC2)C[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: QPCIUQNDTDPGOD-VWLOTQADSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.66, ALogP 6.25, HBA 2, HBD 1, PSA 22.27, QED 0.49
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(C)cc1
InChIKey: RIYRVBSMJHGVSG-WUWDKVDWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 483.61, ALogP 4.99, HBA 3, HBD 3, PSA 87.3, QED 0.34
Compound (SMILES): Clc1ccccc1Nc1ncnc2[nH]ccc12
InChIKey: LICGJQCQIXJNTE-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 244.69, ALogP 3.35, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccc(OCCCCl)cc3)n2C)n(CCC)c1=O
InChIKey: DEDVMAROBAPHIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor measured by radioligand-based affinity assay
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.93, ALogP 3.39, HBA 7, HBD 0, PSA 71.05, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)NCc2ccccc2)cc1
InChIKey: LIQKCDDNRAGIIC-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor-de-lys substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.43, ALogP 1.9, HBA 4, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cnc(OC)c3C#N)cc2F)c1=O
InChIKey: BDDXTWTVIJUYBO-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.41, ALogP 2.08, HBA 11, HBD 2, PSA 157.18, QED 0.41
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)nc4)c(C)c3c2)CC1
InChIKey: RFAJAIAJOABIGQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 3.95, HBA 4, HBD 2, PSA 53.18, QED 0.68
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5ccc(N6CCOCC6)nc5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: FACLICQSXLCKBZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 139.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 510.6, ALogP 4.65, HBA 7, HBD 2, PSA 101.18, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3[nH]ncc23)n[nH]1
InChIKey: WJHAMZUWDONFQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 356.34, ALogP 3.02, HBA 6, HBD 4, PSA 107.2, QED 0.44
Compound (SMILES): O=C(c1ccc(F)cc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: GSHWDZDOUYFLET-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.34, ALogP 4.07, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccncc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: VGRUOSBHWZUWNW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 148.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 349.39, ALogP 3.15, HBA 5, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): OC[C@@H]1Cc2cc(Cl)ccc2[C@H](c2ccccc2)N1
InChIKey: JQFJWSBCJJTOKO-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.76, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): Fc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: IVYOKPXOCBBJJW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 4.63, HBA 4, HBD 2, PSA 75.18, QED 0.36
Compound (SMILES): CCc1c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)[nH]c(C)c1C(C)=O
InChIKey: DTJPOLUXGGHBLW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.48, ALogP 3.38, HBA 4, HBD 2, PSA 68.02, QED 0.7
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2
InChIKey: UHDIERLBAMPDRL-KBPBESRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 433.42, ALogP 1.99, HBA 7, HBD 1, PSA 102.92, QED 0.79
Compound (SMILES): O=C(O[C@@H]1Cc2ccccc2C[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: RCIOEYZEWSYXGQ-MGPUTAFESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.41, ALogP 3.03, HBA 8, HBD 6, PSA 147.68, QED 0.28
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccccc3)n[nH]2)C1
InChIKey: HCDMTAFKVSYHRC-JKSUJKDBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 370.45, ALogP 3.36, HBA 4, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(C#N)CC2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: GZYGBEDFOFBFMF-AOIWGVFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 461.56, ALogP 1.06, HBA 7, HBD 3, PSA 140.63, QED 0.34
Compound (SMILES): COc1ccccc1Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1c[nH]cn1
InChIKey: UQXGWXMNHVMSTO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 5115 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)n1C
InChIKey: NWNPCEBPFPRRNK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 392.51, ALogP 2.25, HBA 6, HBD 2, PSA 69.19, QED 0.72
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C3CC3)nc2)cc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: PMTIERBIDKCAGT-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 400.36, ALogP 3.1, HBA 6, HBD 2, PSA 106.68, QED 0.4
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: IZGZADRFKHDVHC-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 341.43, ALogP 3.77, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CC(=O)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: OZFMVBBSYMTNPH-QYNZQUMISA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 476.6, ALogP 4.04, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): COc1cc2c(C)c(/C=C/c3cc(C)c(O)c(C)c3)c(=O)n(C)c2cc1N
InChIKey: KYXQSOZCBSHQAQ-VOTSOKGWSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of urea-induced Transthyretin denaturation in human plasma preincubated for 1 hr followed by urea addition by Western blot analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 364.45, ALogP 3.93, HBA 5, HBD 2, PSA 77.48, QED 0.69
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCS3)CO1
InChIKey: WGVXAOOUMDQJAR-CATHIWNASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.53, ALogP 2.43, HBA 9, HBD 1, PSA 87.5, QED 0.61
Compound (SMILES): Cc1cc(C)c(C)c(C[n+]2cn(Cc3cccc(C#N)c3)c3ccccc32)c1C.[Br-]
InChIKey: ZFYMKMKTNLRVML-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 189.56 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.52, ALogP 5.13, HBA 2, HBD 0, PSA 32.6, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(Cc3ccccc3)n2)ccc1O
InChIKey: UUWBDTJMCLMQEW-QHKWOANTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 5.7, HBA 6, HBD 2, PSA 76.74, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: TZKPENJDYZTBCO-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 347.33, ALogP 4.4, HBA 6, HBD 2, PSA 105.97, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: CEELNQPSAYNFQC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 519.44, ALogP 6.36, HBA 3, HBD 2, PSA 73.8, QED 0.42
Compound (SMILES): CC(Sc1nccn1C)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: SYTCQMOJOPFIDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.56, ALogP 2.94, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): CNc1nc(C(N)CC(C)C)nc2ccc(-c3cnco3)cc12
InChIKey: NSPKPNREOGGNTO-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 311.39, ALogP 3.37, HBA 6, HBD 2, PSA 89.86, QED 0.75
Compound (SMILES): CCC(C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](Cc1ccc(NC(=O)CCCCCn2cc(-c3ccc(-n4nc(-c5ccc(Cl)cc5)c5c(N)ncnc54)cc3)nn2)cc1)C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C)C(N)=O
InChIKey: FRYKWVONBHBLSF-CIYMDCJZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Binding affinity to chicken 6-His tagged c-Src expressed in Escherichia coli Bl21 (DE3) assessed as dissociation constant
Measurement: Kd = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1740.25
Compound (SMILES): C[C@](O)(CCOc1ccc(F)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: LCCGHQZCKDIQDC-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin)
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 354.38, ALogP 2.81, HBA 4, HBD 1, PSA 73.56, QED 0.9
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3cc(Cl)c(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: CEUZJDDUVBAUNK-GNUZTRDVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 530.07, ALogP 6.19, HBA 7, HBD 1, PSA 77.99, QED 0.29
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: VRKPVGAKNYSRJD-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 272.18, ALogP 2.29, HBA 4, HBD 2, PSA 75.35, QED 0.88
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: ZRTATHJFVCWSOU-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 558.65, ALogP 3.46, HBA 4, HBD 2, PSA 98.82, QED 0.28
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: MQLFWEYDFWIIRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 157.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.45, ALogP 5.05, HBA 4, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): COc1cccc2oc(-c3c(C#N)[nH]c4c(-c5ccccc5)c(C(F)(F)F)nn4c3=O)nc12
InChIKey: GQEFAQYDQCAKMD-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Antagonist activity at N-terminal 6XHis tagged human cGAS (155 to 522 residues) expressed in Escherichia coli BL21 DE3 Rosetta 2 in presence of ATP by luciferase based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.36, ALogP 4.4, HBA 7, HBD 1, PSA 109.21, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: URGSAKZOGCLVFS-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 475.93, ALogP 1.64, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC=C4[C@@H](C2)N(CC2CC2)C[C@]431
InChIKey: PDXOZULEWIESPU-NGMZZYHASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin) by calcium assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 3.81, HBA 5, HBD 0, PSA 55.15, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccco2)c1
InChIKey: WJAUMHGOQJPXBU-VOTSOKGWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 292.32, ALogP 1.74, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)CCCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: NQJCKXYSWCZTOX-IONAWPRUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) measured after 90 mins by measuring fluorescence intensity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1060.83
Compound (SMILES): O=Cc1ccc(-c2ccccc2OC(F)F)cc1
InChIKey: QKSIDJCLEDYJCM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 248.23, ALogP 3.77, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Fc1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)c(Cl)c1
InChIKey: CBGSTZUHDQZOBG-RDJZCZTQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.84, ALogP 2.67, HBA 6, HBD 0, PSA 52.41, QED 0.8
Compound (SMILES): Cc1ccc2nc3c(c(N4CCOCC4)c2c1)CCCC3
InChIKey: RZZFSSACAFOYKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1775 nM (pChEMBL 5.75)
Descriptors: MW 282.39, ALogP 3.26, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: JUTGWDFAFWDEPZ-RKNFDJLMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 642.42, ALogP -0.28, HBA 18, HBD 5, PSA 289.19, QED 0.18
Compound (SMILES): CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2CC(C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NJEYLEUCEPGDMG-ORSGUKHISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa cells incubated for 1 hr by mass spectrometry method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 556.7, ALogP 1.63, HBA 6, HBD 4, PSA 144.91, QED 0.32
Compound (SMILES): Cc1nc([C@H](CNC2CCC2)NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)sc1CO
InChIKey: RYGYDQBPBFCFPP-IBGZPJMESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 43440 nM (pChEMBL 4.360000133514404)
Descriptors: MW 444.99, ALogP 4.21, HBA 5, HBD 4, PSA 90.04, QED 0.42
Compound (SMILES): NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2)C1CCC1
InChIKey: HOPYFTWXEBQKMU-RDJZCZTQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.323 nM (pChEMBL 9.489999771118164)
Descriptors: MW 465.43, ALogP 2.9, HBA 7, HBD 2, PSA 111.71, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: AGMWTPPDOLWFON-DQEYMECFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 645.16, ALogP 2.17, HBA 7, HBD 5, PSA 188.64, QED 0.11
Compound (SMILES): C#Cc1ccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: BWCNYFPXIDRYOQ-GFHKJNBWSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.55, ALogP -0.17, HBA 11, HBD 5, PSA 185.87, QED 0.23
Compound (SMILES): CNC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIKey: XOWRVDYCUCNDRQ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 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 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 252.27, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1ccc(Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc3[nH]ccc23)c2c1CCC2=O
InChIKey: PSYQHVQIMYFXEC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 551.7, ALogP 5.15, HBA 8, HBD 2, PSA 89.62, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nc(Cl)nc(N[C@@H]4C[C@H]5CC[C@@H]4C5)c3c2)cc1
InChIKey: NHGVANIFLNTAAU-IOHHAYIISA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.86, ALogP 6.57, HBA 3, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccc4nc(N)sc4c3)nc(N3CCOCC3)n2)CC1
InChIKey: ZOSZNUDVEVETLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 498.61, ALogP 2.62, HBA 11, HBD 1, PSA 122.83, QED 0.58
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2ccccc2F)CC3=O)[C@@H](O)C1
InChIKey: ZBNQMLROFDKTHM-FWGPOVQZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 387.41, ALogP 2.72, HBA 6, HBD 3, PSA 90.23, QED 0.73
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(C(=O)N4CC5CN(C)CC5C4)cc3)ncc2Cl)n[nH]1
InChIKey: UOHBLGZTCRKSSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.04, ALogP 4.34, HBA 8, HBD 3, PSA 114.96, QED 0.34
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(OC(F)F)c2C1=O
InChIKey: OUMVIVLVCKGULO-JWPZTYLUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 554.6, ALogP 3.76, HBA 8, HBD 3, PSA 135.08, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(CC3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)CC2)c1
InChIKey: KFFGUGWWBZZWNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as stimulation of ERK1/2 phosphorylation incubated for 15 mins by Alpha LISA assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.58, ALogP 3.3, HBA 8, HBD 0, PSA 63.19, QED 0.53
Compound (SMILES): COc1ccc(CC(C)C)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: KRXUWNSGFZMLEC-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.52, ALogP 3.6, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2cccc(Br)c2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZQTUYFLCLIQJFJ-YIWRBZKQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 562.43, ALogP 0.61, HBA 11, HBD 5, PSA 185.87, QED 0.23
Compound (SMILES): CNC(=O)c1cnc(Nc2ccnc(N3CCC(O)CC3)n2)cc1NC(C)C
InChIKey: LRIWJFVDBQRHIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.47, ALogP 1.76, HBA 8, HBD 4, PSA 115.3, QED 0.59
Compound (SMILES): CC(O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC1)C(=O)O
InChIKey: BUWAVRAWKGFIAX-PASQJINRSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of HBV subgenotype D3 derived [3H]preS1-peptide binding to human NTCP in HEK293 cells overexpressing NTCP preincubated for 5 mins followed by [3H]preS1 addition and measured after 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 476.61, ALogP 3.02, HBA 6, HBD 4, PSA 128.45, QED 0.44
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccccc2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: JOBXKGJAAUCNDS-UHAWNKIKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction of dansylated lipid I formation using UDP-MurNAcdansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence based analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.45, ALogP -3, HBA 11, HBD 6, PSA 189.49, QED 0.24
Compound (SMILES): COC12CC3CC(NC(=O)NC4CCN(C(C)=O)CC4)(CC(C1)c1ccccc13)C2
InChIKey: NVZXSEMJVRVIAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.55, ALogP 3.28, HBA 3, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): Cl.O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1cc(F)c(C=C2CN(CCCF)C2)c(F)c1
InChIKey: KDUPLHUDIMWTQE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha receptor degradation in human MCF7 cells incubated for 4 hrs by in-cell Western assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 572.45, ALogP 8.32, HBA 2, HBD 1, PSA 40.54, QED 0.31
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCN=C=S)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: YSGYMGDHJOUNEF-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 427.61, ALogP 6.1, HBA 5, HBD 1, PSA 58.89, QED 0.32
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccccc5O)CC4)C3)c2cc1OC
InChIKey: MEIPMDKQHMZMTE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) preincubated for 20 mins followed by substrate addition and measured after 1 hr by PEDlight AMP detection reagent based luminescence assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.56, ALogP 3, HBA 8, HBD 1, PSA 74.19, QED 0.62
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5cccc(C#N)c5)ccc4=O)cc3c2)cn1
InChIKey: ZMIXFQVFLBSAKA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 432.49, ALogP 3.97, HBA 7, HBD 0, PSA 89.39, QED 0.42
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@H](Cc1ccc(F)cc1)C2)c1ccc(F)cc1
InChIKey: HYJHQVKMJDLRRC-ZIPUMODLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.44, ALogP 4.48, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(O)CCCNS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIKey: IIKPOAWOQXFKOA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 405.38, ALogP 1.02, HBA 7, HBD 4, PSA 158.07, QED 0.35
Compound (SMILES): C#Cc1nc(C(=O)NCCCCCCC(=O)NO)cs1
InChIKey: XRBINVLWFQEUIS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length his6/FLAG-tagged human recombinant HDAC1(1 to 482 residues) expressed in Sf9 insect cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 295.36, ALogP 1.31, HBA 5, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCCc4ccco4)c3)cc2)cc(C)c1Cl
InChIKey: JEZTVEBPLZYGQT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 734.62, ALogP 8.08, HBA 10, HBD 2, PSA 158.6, QED 0.09
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc(C(=O)NO)cc3)c2n1
InChIKey: TYDFOPOLZHXGIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 862.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.34, ALogP 1.84, HBA 8, HBD 3, PSA 132.09, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/C(=O)NCC#CCN2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: WOYCFCSSDOTXNM-GWJPWHDNSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 900.01, ALogP 3.14, HBA 13, HBD 3, PSA 201.22, QED 0.11
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(N)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: CQZJVOZBJXXOIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.42, ALogP 5.27, HBA 4, HBD 1, PSA 56.73, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PXCKYOBVRSDKMW-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 16240 nM (pChEMBL 4.789999961853027)
Descriptors: MW 415.9, ALogP 4.29, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C3CCC3)C2)=C1Cl
InChIKey: IZLJZVDUGKTADC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.85, ALogP 3.14, HBA 6, HBD 1, PSA 84.42, QED 0.75