lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCOCC3)cc(C)cc2C(=O)NO)cc1
InChIKey: XZKOJHGCRNWYSW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.53, ALogP 1.78, HBA 7, HBD 2, PSA 108.41, QED 0.49
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cnccc1C(=O)O
InChIKey: BGMIWCIVXVXHDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of N-terminal his6-tagged human KDM5A (1 to 797 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 290.71, ALogP 2.61, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2F)c1C
InChIKey: HXCQRBYBMJDEAM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 454.55, ALogP 5.45, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): CCCCCC1CCc2nc(C3(COC)CCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2C1
InChIKey: OGYHUAQNUJEKHA-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of human FABP5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.64, ALogP 6.07, HBA 5, HBD 1, PSA 76.58, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C\Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1
InChIKey: KMGCRCBRLVWLGZ-RNQBDGKHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 514.71, ALogP 9.69, HBA 4, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc(F)c3)CC2CN(C)C)c1
InChIKey: FRHHUJHFLPXGFM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2388 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.49, ALogP 2.67, HBA 4, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): CN(CC(=O)NCc1ccccc1)C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WNSAXKBODJJHCF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 477.44, ALogP 3.67, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): O=S(=O)(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Cl)cc1
InChIKey: UVTXIYNOQLNMPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin)
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 560.08, ALogP 5.74, HBA 7, HBD 3, PSA 109.14, QED 0.19
Compound (SMILES): CC1=C(C)C2C(c3ccc(Cl)cc3)N[C@@](C)(CC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c3nnc(C)n3C2S1
InChIKey: WKAQMVCFMYFPNO-CCEYQUQCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1020.72
Compound (SMILES): CCCCC(Nc1c(C#N)c(-c2ccc(-c3ccccc3OCC)cc2)nc2cnccc12)C(N)=O
InChIKey: PXFNGTZAJKBSAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.58, ALogP 5.69, HBA 6, HBD 2, PSA 113.92, QED 0.3
Compound (SMILES): CN1CCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C(C(=O)NC(C)(C)C)C1
InChIKey: CMZYPGWYRMTMMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 498.5, ALogP 2.95, HBA 5, HBD 1, PSA 59.13, QED 0.65
Compound (SMILES): O=C1C(Nc2ccccc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: HUCQMRYDVBGPJG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 396.45, ALogP 3.81, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): CCNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1
InChIKey: KKTRCZWTWYYSCY-YMQACAQUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W65
Assay: Binding affinity to mouse PCSK9
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1647.96
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIKey: JPECMMZHGMEUBF-SQIXAUHQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Displacement of FTAD from full-length human DNMT2 expressed in bacteria incubated for 10 mins by MST assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 570.49, ALogP 0.26, HBA 13, HBD 5, PSA 229.01, QED 0.16
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)o2)cc1
InChIKey: UDCAKLDMNJRQKW-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Uncompetitive inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using varying concentrations of ATP and 250 ug/ml yeast RNA as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 1 to 7 hrs by Malachite green ATPase assay
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 416.43, ALogP 6.11, HBA 5, HBD 1, PSA 106.47, QED 0.29
Compound (SMILES): COc1cccc(OC)c1[C@H]1CC[C@@H](N2CCN(C3CCCCC3)CC2)CC1
InChIKey: KUABCMYWOYJHGI-TYKWCNGQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes assessed as inhibition constant in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.58, ALogP 4.68, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C/C(=N/Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: VHNWYITXUYHPTH-ZHZULCJRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.38, ALogP 0.83, HBA 7, HBD 3, PSA 154.52, QED 0.65
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3c[nH]c4cccc(Cc5ccccc5)c34)CC2)cc1
InChIKey: FODHGJPARAFZTG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.56, ALogP 3.84, HBA 4, HBD 3, PSA 88.67, QED 0.3
Compound (SMILES): c1csc(-c2csc(Nc3ccc4c(c3)OCO4)n2)n1
InChIKey: HLVXQMTZCICUFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 303.37, ALogP 3.74, HBA 7, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1
InChIKey: HIWYRXWPCQHOSO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to full length biotinylated USP5 (1 to 835 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.91, ALogP 2.12, HBA 5, HBD 2, PSA 116.67, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)N(C)C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: UCOPYJNNRRTWAS-RGDWKZLVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2255.55
Compound (SMILES): COc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
InChIKey: PRWZVZWQSRHWCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.51, ALogP 5.78, HBA 4, HBD 1, PSA 51.38, QED 0.43
Compound (SMILES): COc1ccc(-c2nnc(/N=C3\NC(=O)CS3)s2)cc1
InChIKey: LWFGVNBGXCJVOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 306.37, ALogP 2.06, HBA 7, HBD 1, PSA 76.47, QED 0.94
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1onc(C)c1-2
InChIKey: PIUIYDIJKKQYAX-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.85, ALogP 4.08, HBA 5, HBD 1, PSA 90.71, QED 0.72
Compound (SMILES): CCCCCCNCC[C@@H]1CCC[C@H](c2ccccc2)O1
InChIKey: UCHGOISOQOFNHB-RBUKOAKNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes assessed as inhibition constant in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 289.46, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1
InChIKey: XDLYKKIQACFMJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta assessed as inhibition constant
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.49, ALogP 2.25, HBA 9, HBD 2, PSA 125.38, QED 0.62
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1
InChIKey: BNLIEBFODQIJGR-INIZCTEOSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp120-mediated cell-cell fusion between HIV1 3B infected human MOLT-4 cells to human TZM-bl cells transmitting cells treated for 1 hr followed by washout cells incubated 24 hrs with acceptor cells by luciferase reporter gene based CCR5 tropic assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 442.44, ALogP 3.26, HBA 5, HBD 4, PSA 104.03, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCN(C)Cc1ccc(O)cc1
InChIKey: ATEUZIGVIWVOIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 394.52, ALogP 4.86, HBA 5, HBD 1, PSA 54.7, QED 0.37
Compound (SMILES): CCOC(=O)c1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)ncn1
InChIKey: HSCHEEFSTGEALA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 481.43, ALogP 5.87, HBA 6, HBD 1, PSA 90.41, QED 0.35
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccc(Cl)c(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: FHRVHTJBURCRMU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 487.39, ALogP 4.43, HBA 7, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CCCCC1
InChIKey: IDIXDCGAMNDIJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 477.03, ALogP 5.32, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(C(=O)N3CCN4CCC3CC4)c3c2CCOC3)cc1
InChIKey: HETPCFGGOCHPAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.46, ALogP 2.38, HBA 6, HBD 0, PSA 59.83, QED 0.8
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ncc(-c2ccc(O)cc2)s1
InChIKey: CXOZDYPHTOUBCX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 461.46, ALogP 2.76, HBA 7, HBD 5, PSA 131.78, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(=O)O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: DOINZUVCJSRIKJ-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 632.85, ALogP 5.54, HBA 7, HBD 3, PSA 103.37, QED 0.35
Compound (SMILES): CN(C)c1ccc(-c2nc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: FHTKFPAEMFZRRR-LFIBNONCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using (Boc-Lys (Ac)-AMC substrate incubated for 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 505.58, ALogP 4.9, HBA 5, HBD 4, PSA 110.35, QED 0.14
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCN(C)Cc1cccc(O)c1
InChIKey: SCJPWOHLZTWEMQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 45360 nM (pChEMBL 4.340000152587891)
Descriptors: MW 380.49, ALogP 4.47, HBA 5, HBD 1, PSA 54.7, QED 0.42
Compound (SMILES): O=C(COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCn1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIKey: IKSSSOWOJYECQR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 865.9
Compound (SMILES): O=C1NCCCCCNc2nccc(n2)Nc2cc1[nH]n2
InChIKey: LFAOBOWYZYMDBR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-terminal NanoLuc-fused full length GSK3A (unknown origin) transfected in HEK293T cells incubated for 2 hrs in presence of tracer K8 by NanoBRET assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 287.33, ALogP 1.27, HBA 6, HBD 4, PSA 107.62, QED 0.58
Compound (SMILES): COc1ccc(-c2oc3cc(OC)c(I)cc3c(=O)c2O)cc1
InChIKey: KZNYVZFDNAOGPE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 22.44 nM (pChEMBL 7.650000095367432)
Descriptors: MW 424.19, ALogP 3.79, HBA 5, HBD 1, PSA 68.9, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1
InChIKey: AIGSGJXYLHDMBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 506.55, ALogP 1.65, HBA 11, HBD 3, PSA 157.48, QED 0.34
Compound (SMILES): CC(=O)N1c2nc(C)cc(=O)n2[C@H](c2ccc(Br)cc2)N1C(C)=O
InChIKey: WJUVUTHXZGHZOG-HNNXBMFYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.23, ALogP 1.99, HBA 5, HBD 0, PSA 75.51, QED 0.75
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CC(O)C4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: CWZYHYDTJZNWHW-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 in human WM266-4 cells incubated for 60 mins using BODIPY-aminoacetaldehyde as substrate in presence of ALDEFLUOR assay buffer by Hoechst 33342 staining based cell Insight fluorescent microscopic anlaysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 438.48, ALogP 3.27, HBA 6, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): COc1ccc([C@H]2CCN(Cc3cccnc3)C(=O)[C@@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: OPCAGRQTQBCFJK-DHIUTWEWSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.5, ALogP 3.94, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: OYNBEDDKSIPEQC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta type (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.85, ALogP 4.4, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCC(c2ccccc2)CC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GNPNHJBMXRSFCP-LQPPUZIUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 preincubated for 30 mins followed by ab20 addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1483.87
Compound (SMILES): CCCCCCC(CN)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: GVCQWUUSWMGXSK-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 250 uM NAD+ by radiometric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 357.52, ALogP 4.11, HBA 4, HBD 1, PSA 59.22, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)cc(N3C[C@@H]4C[C@H]3CO4)c2)nc1OC(F)F
InChIKey: PWQYILBUZALMLM-GJZGRUSLSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.39, ALogP 3.18, HBA 6, HBD 1, PSA 73.5, QED 0.87
Compound (SMILES): CC(C)N1CC2CCC(C1=O)C2c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIKey: AOKCEBWVSDFXDG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 365.44, ALogP 2.11, HBA 6, HBD 1, PSA 92.59, QED 0.77
Compound (SMILES): COc1cc(C#Cc2nn([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: KWRNFDMMNZXXJC-QWNKOJSDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST tagged recombinant human VEGFR2 (aa805 to 1356 residues) expressed in baculovirus expression system using Poly- (Glu4:Tyr)-biotin as substrate incubated for 80 mins in presence of ATP by kinase glo method
Measurement: IC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.55, ALogP 1.72, HBA 9, HBD 1, PSA 111.63, QED 0.42
Compound (SMILES): CCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: YKPQHYRJQNJFCP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by enzyme immune assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 330.38, ALogP 2.95, HBA 5, HBD 5, PSA 101.82, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)cs2)cc(OC)c1
InChIKey: IRXXDSHUFTXYPZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 524.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 471.61, ALogP 7.36, HBA 7, HBD 1, PSA 56.27, QED 0.27
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)c3c(n[nH]c3C)[C@@]12C
InChIKey: LWLIMHGDEFGWAK-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 340.34, ALogP 2.42, HBA 6, HBD 3, PSA 112.51, QED 0.69
Compound (SMILES): CN1C=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc21
InChIKey: ABFMVMVHLIUECS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 0.52, HBA 7, HBD 2, PSA 104.62, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: YAHJIURYXALSGX-MLCQCVOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): O=C(Nc1cnccc1C1CCCCC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: AUOXAIQVGAEYQN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.45, ALogP 4.13, HBA 4, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(N4CC(F)C4)ncc3c2)CC1
InChIKey: YRTPRAFIIIRXDY-JCNLHEQBSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.47, ALogP 2.85, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@H](C)[C@H]2O
InChIKey: VKDMMOFAMUXTQZ-AKMQMZFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 396.44, ALogP -0.47, HBA 8, HBD 5, PSA 136.68, QED 0.45
Compound (SMILES): O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCCC1.O=C(O)C(F)(F)F
InChIKey: BQIQXEUZWUATST-GNAFDRTKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity against recombinant human adrenergic alpha1A receptor expressed in Rat1 cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.05, ALogP 4.41, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2cc(-n3ncc4ccc(-c5cnn(C)c5)cc43)ccn2)C[C@H](C)O1
InChIKey: JLBMPAIKDCGEES-IYBDPMFKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LanthaScreen Assay: LRRK2 Km ATP LanthaScreen Assaya) 400 nl of a 1:2.15 serial dilution of test compound (98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well black, untreated plate. Control wells contain 400 nl of either DMSO or 400 nl of a known inhibitor in DMSO.b) 10 μl of a 2.5 nM LRRK2 (G2019S mutation, GST-LRRK2 (amino acids 970-2527)) enzyme solution in 1× assay buffer (50 mM Tris pH 8.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 2 mM DTT, 0.05 mM NaVO4) is added to all wells.c) A 30 minute room temperature incubation is followed by addition of 10 μl of 800 nM fluorescein labeled LRRKtide peptide substrate and 186 μM ATP solution in 1× assay buffer to all wells.d) After a 60 minute room temperature incubation, 20 μl of TR-FRET Dilution Buffer (Invitrogen PV3756B) containing 4 nM Tb-labeled anti-phospho LRRKtide antibody and 20 mM EDTA is added to all wells.e) Plates are incubated at room temperature for 1 hour and read on an Envision multi-mode plate reader with LanthaScreen settings. Results are analysed using Assay Data Analyzer.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 388.48, ALogP 3.43, HBA 7, HBD 0, PSA 61, QED 0.54
Compound (SMILES): COC/C=C/C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ncc(F)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIKey: QYQCLNIADGTZBL-UCTAJKHQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in whole blood pERK level incubated for 4 hrs by HTRF assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 694.79, ALogP 6.29, HBA 10, HBD 0, PSA 122.29, QED 0.16
Compound (SMILES): Cc1cn(-c2cccnc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IHMGTYYJCNIRFM-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIKey: BKOMRHGWSXFZSH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity Assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 477.95, ALogP 3.19, HBA 7, HBD 2, PSA 104.17, QED 0.36
Compound (SMILES): N#Cc1nc2c(nc1C#N)C1(OCCO1)c1ccccc1-2
InChIKey: SRDZVQATVIGJSQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 276.25, ALogP 1.45, HBA 6, HBD 0, PSA 91.82, QED 0.72
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2C)c1
InChIKey: LUCKWELTQDFYKR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.58, ALogP 5.44, HBA 6, HBD 1, PSA 78.27, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3[nH]2)c1
InChIKey: PATSJMHSNAENAO-JXMROGBWSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin ) by Alphalisa analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505.62, ALogP 3.91, HBA 6, HBD 3, PSA 110.79, QED 0.34
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: VTTDYXLYODLROC-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Agonist activity at human SST1 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.49, ALogP 5.49, HBA 5, HBD 2, PSA 86.17, QED 0.41
Compound (SMILES): Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
InChIKey: OODPPJDFRMJIDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of mouse recombinant GST-fused VEGFR2 kinase domain expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 442.37, ALogP 5.41, HBA 5, HBD 2, PSA 90.13, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3cccc(F)c3)C4=O)nn2)cc1
InChIKey: ZNBGSCKJUKPSDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 18.28 nM (pChEMBL 7.739999771118164)
Descriptors: MW 521.49, ALogP 2.21, HBA 9, HBD 1, PSA 154.55, QED 0.3
Compound (SMILES): Cc1ccccc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: QVIPCVQEBXPHAI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human U2OS cells incubated for 1 hr by mesoscale discovery assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 550.67, ALogP 4, HBA 10, HBD 2, PSA 104.34, QED 0.33
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): CCCN(CCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: SQYZBSPQNGOKJY-MEKGRNQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by Perkin elmer analysis
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 548.86, ALogP 8.06, HBA 4, HBD 2, PSA 46.94, QED 0.2
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(N4CCCC4)c3)c2C)c1
InChIKey: PMVDZAGPSCWRTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 407.47, ALogP 3.45, HBA 7, HBD 1, PSA 81.51, QED 0.67
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: GIUCZRMHQPNQEJ-FLYYSWJDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK1/2 phosphorylation level incubated for 2 hrs by MSD assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 632.69, ALogP 5.21, HBA 8, HBD 2, PSA 103.71, QED 0.28
Compound (SMILES): Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: ANGMGEOZQHWOBK-NKPXSSHVSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)O)c2C#N)cc1
InChIKey: BHGICTOJXFKNKP-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 452.51, ALogP 5.51, HBA 6, HBD 2, PSA 108.13, QED 0.36
Compound (SMILES): CC[C@@H]1C[N+]2=C(C[C@@H]1/C(=C\OC)C(=O)OC)c1[nH]c3cccc(OC)c3c1CC2
InChIKey: LRKSTCBIGUUOED-DCHMLSIZSA-O
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125]IBNtxA from mouse DOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.5, ALogP 3.28, HBA 4, HBD 1, PSA 63.56, QED 0.36
Compound (SMILES): O=C(c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIKey: LGKLGEAOVKHAOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 527.61, ALogP 8.57, HBA 6, HBD 0, PSA 76.34, QED 0.12
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(N(C)C)c(C(C)(C)C)c3)c2C)c1
InChIKey: AGTWASKRGYRVIJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 437.54, ALogP 4.21, HBA 7, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)NN1c1ccccc1
InChIKey: NYWRCTGUUZWRDE-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 467.46, ALogP 2.9, HBA 8, HBD 3, PSA 154.24, QED 0.28
Compound (SMILES): COc1cccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)c1
InChIKey: FMODWGAYNUFILH-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by fluorometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.32, ALogP 1.09, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: ZLGHCLDUFHILPH-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human whole blood assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 491.5, ALogP 3.12, HBA 8, HBD 2, PSA 97.2, QED 0.44
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): c1ccc(-c2ccc(O[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)nn2)cc1
InChIKey: BGRDESOBNOVWPL-JTHBVZDNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.47, ALogP 3.62, HBA 5, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LEMPBGCFFWGHBZ-OPXMRZJTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using (7-methoxycoumarine-4-yl)-Arg-Pro-Lys-Pro-Tyr-Ala-Nva-Trp-Met-Lys(Dnp)-NH2 as substrate preincubated for 0.5 hrs followed by substrate addition and measured after 6 hrs by fluorimeter analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 506.02, ALogP 6.02, HBA 4, HBD 1, PSA 74.68, QED 0.4
Compound (SMILES): O=C(CCCCCCN(Cc1ccc(-c2ccccc2)s1)Cc1ccc(-c2ccccc2)s1)NO
InChIKey: BNXKHSOCCRLCBI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.72, ALogP 7.6, HBA 5, HBD 2, PSA 52.57, QED 0.11
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)CC2
InChIKey: REEKVEYVOMDHAS-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to N-terminal biotinylated AviTag-G4SG4S-tagged recombinant SHP2 (1 to 525 residues) (unknown origin) by SPR analysis
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.55, ALogP 4.76, HBA 7, HBD 2, PSA 96.61, QED 0.42
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)OCc3ccccc3)C[C@@H]21
InChIKey: YVCYGQVRUNWVOI-VMXHOPILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli preincubated for 30 mins followed by substrate addition and measured for 1 hr
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 427.5, ALogP 1.49, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12
InChIKey: XBFZSSVCJZBCFQ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.51, ALogP 3.85, HBA 6, HBD 2, PSA 118.48, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ncc2cnc3[nH]ccc3c21
InChIKey: CXDIOBVQGQLUNH-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 322.37, ALogP 2.24, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3csc(Cl)c3)C2=O)c(F)c1F
InChIKey: XWNJTDIYWWQMSG-MRXNPFEDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 523.93, ALogP 5.52, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: JSVQSOCCWRHOES-KKLWWLSJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 expressed in mouse cells using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated with enzyme for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1128.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIKey: SXNJFOWDRLKDSF-FULLSBAXSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 618.83, ALogP 4.27, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): Cc1cc(F)ncc1C(=O)Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIKey: ZNPKDAJYJOBTSM-FUHWJXTLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) incubated for 10 mins followed by MAO substrate addition and measured after 60 mins by luciferin-based luminescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 339.41, ALogP 3.64, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)cn1
InChIKey: CQVJGFKTRSGJHB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(-c3csc(Nc4cccc(F)c4)n3)n2)cc1OC
InChIKey: PDKDCJILTNTJNT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 413.5, ALogP 5.83, HBA 7, HBD 1, PSA 56.27, QED 0.43