lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)F)c1)C1CS(=O)(=O)C1
InChIKey: BBTXXQFPIXRNAY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 24 hrs by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.46, ALogP 1.65, HBA 9, HBD 3, PSA 146.78, QED 0.13
Compound (SMILES): N#Cc1ccccc1-c1ccc(C(=O)N2CCN(Cc3ccc(OC4CCNCC4)c(Cl)c3)CC2)o1
InChIKey: MEUDJUCHHNYAFT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.02, ALogP 4.56, HBA 6, HBD 1, PSA 81.74, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCCC2)cc1)c1ccc(OCCCCN2CCCC2)cc1O
InChIKey: JQWNQYXKQKIVRN-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 506.69, ALogP 5.8, HBA 6, HBD 1, PSA 62.24, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(Nc2cc(-c3ccccc3)nc3ccccc23)c1
InChIKey: MNCWMFWUVKUNLT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells preincubated for 30 mins before calcein AM addition by calcein AM assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 353.43, ALogP 5.6, HBA 3, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: ZXPUKEPQYKBOHH-JOCHJYFZSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 492.51, ALogP 4.85, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CNC(=O)CC3CC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: NIEWQWZIFKHKCR-KOMQPUFPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzymatic Inhibition Assay: 11-point dosing series were made for each compound by serially diluting 1:3 or 1:4 in DMSO, with point 12 being a DMSO control. From the serial dilution plates, sample was transferred to a 384 wells assay plate (#781280, Greiner, Monroe, N.C.) using Labcyte Echo (Sunnyvale, Calif.), or Biosero ATS (San Diego, Calif.). The compounds were tested in duplicate. Column 12 was used for positive controls, and column 24 contained negative controls with no enzyme added. A compound from our internal collection, with inhibitory activity for JAK isoforms, was used as a reference compound. The final concentration of DMSO was ≤0.25% in a 20 μL reaction. Assay conditions for each of the proteins are summarized in Table 3. The enzyme reaction was initiated by the addition of 10 μL of 2× enzyme and ATP mixture to 10 μL of 2× substrate solution prepared in reaction buffer (50 mM MOPS pH 7.5, 10 mM MgCl2, 1 mM EDTA, 2 mM DTT, 0.002% Tween-20). The Tyk2 enzyme was pre-incubated with 2 mM ATP for 30 min prior to the reaction initiation. Immediately after the addition of the enzyme to the reaction mixture, the plate was centrifuged at 1000 rpm for 1 minute and incubated at 25° C. for 45 minutes for JAK 3 and 90 minutes for JAK1, JAK2 and Tyk2. The reaction was quenched by the addition of 20 μL of 0.5% TFA containing 0.15 μM of internal standard peptide using Multidrop Combi reagent dispenser (Thermo Scientific, Waltham, Mass.). Several wells in column 24 were typically used for the product standard curve. After the quench, the assay plate was centrifuged at 3000 rpm for 3 minutes and sealed with pierceable aluminum foil (Cat #06644-001, Agilent) using a PlateLoc (Agilent Technologies, Santa Clara, Calif.). The plates then were transferred on to the RapidFire for the MS analysis. Compound inhibition was assessed by a decrease of the phosphorylated product levels in sample wells compared to the non-inhibited enzyme reaction. The assay conditions for the above assays are shown in Table 3 and the results of Ex. 1-209 as tested in these assays are shown in Table 4.TABLE 3Assay conditions for JAK family enzyme assays* [p], [ATP], [Substrate], [IS],Enzyme nM μM μM nMJAK1-JH1JH2 8.0 12.5 200 100JAK2-JH1JH2 7.0 or 3.6 30 40 100JAK3-JH1JH2 2.0 150 40 100Tyk2-JH1JH2   25 or 14.7 50 200 100*Reaction buffer: 50 mM MOPS, pH 7.5 10 mM MgCl2, 1 mM EDTA, 2 mM DTT, 0.002% Tween-20; IS stands for internal standard peptide; p stands for phospho-peptide (product); Substrate stands for peptide.
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 390.49, ALogP 3.97, HBA 5, HBD 2, PSA 99.39, QED 0.66
Compound (SMILES): C[C@@H]1C=NN(C(=O)C(C)(C)C)[C@@H]1c1ccccc1
InChIKey: NXCGYSQJUCIHFN-YPMHNXCESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 244.34, ALogP 3.24, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCO)ccn4)C3)cc2OC)cc1
InChIKey: KVXLTGRHKNTTMZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 462.55, ALogP 3.84, HBA 6, HBD 1, PSA 81.12, QED 0.49
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: LTMGQPHWKNAPOG-LXTBHBSOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 634.71, ALogP 4.68, HBA 7, HBD 4, PSA 131.78, QED 0.21
Compound (SMILES): N#CCC(=O)N1CCC(n2nc(Br)c3c(N)ncnc32)CC1
InChIKey: PUBLLVORUUMGJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 364.21, ALogP 1.25, HBA 7, HBD 1, PSA 113.72, QED 0.86
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(Cl)cc(Cl)c2)c(C#N)c1
InChIKey: IMPGUFQVHAXJGI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 492.34, ALogP 4.42, HBA 7, HBD 1, PSA 118.38, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4ccc([N+](=O)[O-])cc4)[nH]3)c2-c2ccccc2)cc1
InChIKey: OEJCXCPFCKRVSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 562.59, ALogP 3.25, HBA 11, HBD 2, PSA 192.65, QED 0.12
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QLOXVUFMRHNZGS-LOTBSJHJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 809.01, ALogP 2.51, HBA 9, HBD 6, PSA 195.07, QED 0.16
Compound (SMILES): CCOc1ccc(CN2CC3CC3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: BEZABAITCAIHME-DPEZEUIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.58, ALogP 3.05, HBA 5, HBD 3, PSA 87.82, QED 0.56
Compound (SMILES): O=C1Nc2cc(Cl)ccc2[C@@]1(Cc1cccc(Cl)c1)Nc1c(F)cccc1F
InChIKey: FUFYOQRYQLCEGB-OAQYLSRUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 protein binding to MDM2 (unknown origin) by western blot analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.26, ALogP 5.77, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nc(Nc3cccc(O)c3)c3ccccc3n2)c1
InChIKey: WKCFYOHIHUZMEB-VAWYXSNFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 384.4, ALogP 5.16, HBA 6, HBD 2, PSA 101.18, QED 0.36
Compound (SMILES): CCc1cc(Nc2ccc(CCO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: QZFILPJDXJACMC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 353.85, ALogP 4.64, HBA 4, HBD 2, PSA 58.04, QED 0.68
Compound (SMILES): N#Cc1ccc2[nH]c(CCNCCc3nc(C(=O)NCc4ncccc4F)co3)nc2c1
InChIKey: CMWAPGLOJZKOIW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 1998 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.45, ALogP 2.26, HBA 7, HBD 3, PSA 132.52, QED 0.34
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CCCC5)noc4c3)n[nH]c2c1
InChIKey: IOYRCCMKOONVPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.37, ALogP 4.5, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)CC1
InChIKey: QSRHRRVAFSSRAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 380.46, ALogP 1.54, HBA 8, HBD 1, PSA 107.75, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: USEVPSVMTBETHD-PQXFAMQYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 3905.64
Compound (SMILES): CC(c1ccccc1)c1cc2c(nn1)CCNCC2
InChIKey: YPKBSOBJHHNKTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 253.35, ALogP 2.32, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): CC#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: IAYBKCJXAWWUAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 519.55, ALogP 4.3, HBA 6, HBD 2, PSA 110.44, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-YSYXNDDBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncc(F)cn3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: WXPIBXQFPHUCIN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 435.42, ALogP 1.49, HBA 10, HBD 3, PSA 131.13, QED 0.42
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N
InChIKey: IYXJXFBKVKQMBJ-ROVVAWJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Human EGFR LanthaScreen Selectivity Assay: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 20 μM ATP, 100 nM peptide substrate (FITC-C6-KKAEEEEYFELVAKK-NH2 (SEQ ID NO.: 2, American Peptide, #333778) and 600 μM of human EGFR kinase domain (Invitrogen). The assays were performed with and without pre-incubating the inhibitors with the enzyme for 60 minutes before starting the kinase reaction by adding ATP and the peptide substrate. Samples containing enzyme but no inhibitor were included to determine the maximal extent of reaction. Samples containing no enzyme served as the negative control. The kinase reaction mixtures were incubated at room temperature for 60 minutes before stopping the kinase activity by the addition of 15 mM EDTA. The extent of peptide phosphorylation by EGFR was detected using a Terbium-conjugated anti-phospho-Tyrosine antibody (Tb-PT66 antibody, invitrogen # PV3557). Phosphorylation of peptide substrate was measured by determining the ratio of 520/495 nm on an Envision Multi-label Reader (Perkin Elmer) and IC50 values were calculated by fitting the data to a four-parameter equation using XLFIt4 (IDBS).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 495.97, ALogP 3.39, HBA 7, HBD 3, PSA 136.7, QED 0.43
Compound (SMILES): COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCSC2
InChIKey: RPXGKDDVLVKDHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 391.56, ALogP 4.48, HBA 5, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C)n3)nn2-c2ccccc2)[C@H](c2cccc(F)c2)C1
InChIKey: POZSXOCQXCICFY-AZGAKELHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition TRKA (unknown origin) by cell based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 529.62, ALogP 4.32, HBA 7, HBD 2, PSA 97.2, QED 0.35
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4ccc(OC)cc4s3)c3c(N)ncnc32)C1
InChIKey: SXXLGVGHYVRIAF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 405.48, ALogP 3.47, HBA 7, HBD 1, PSA 86.27, QED 0.53
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: FBNHDCVDNRWGTR-OHSDRDAKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2886.52
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C[C@@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: JQBHQHNVJCDNEL-XLJIZYSNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.56, ALogP 3.36, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): CCCCCn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2ccccc21
InChIKey: JFUGQAZCOFFCAT-ZNTNEXAZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.57, ALogP 5.54, HBA 3, HBD 0, PSA 34.36, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1sc2ccccc2c1Cl
InChIKey: HKDJTVMYSCJBFN-DJKKODMXSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 332.79, ALogP 4.46, HBA 3, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCC3)nc2N1C1CCCC1
InChIKey: XQSKFZQVORBNFZ-RUZDIDTESA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.73, ALogP 4.48, HBA 8, HBD 2, PSA 102.93, QED 0.49
Compound (SMILES): O=C(CNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccccc1)NC1CC1
InChIKey: CLHZIKCWBUWLQU-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human hepatic lipase expressed in African green monkey COS7 cells using PED-A1 as substrate incubated for 20 mins and measured every 20 secs for 10 mins by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538.63, ALogP 3.55, HBA 7, HBD 2, PSA 118.12, QED 0.31
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)c1ccccc1
InChIKey: WEUHPBJZVFOCIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 56.17 nM (pChEMBL 7.25)
Descriptors: MW 367.39, ALogP 1.64, HBA 6, HBD 2, PSA 130.87, QED 0.72
Compound (SMILES): COc1cc2[nH]c(=O)c([C@H](C)Nc3ccc(C#N)n(C)c3=O)cc2cc1Cl
InChIKey: NSSCFMGYDFCYNL-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human Myc-DDK-tagged IDH1 R132C mutant using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 45 mins by diaphorase/resazurin dye based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.82, ALogP 2.93, HBA 6, HBD 2, PSA 99.91, QED 0.72
Compound (SMILES): C#CCN1CCC(CCc2ccccc2F)CC1
InChIKey: SEKTXLRXIDOBGX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 14159.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.34, ALogP 3.1, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CSc1nn([C@@H]2O[C@@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: DBHGPHSNNKSOMZ-GWOKTTKASA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.41, ALogP -1.05, HBA 11, HBD 3, PSA 168.47, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIKey: GGYYSTJFHOEGEK-WTGSTYHVSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 742.19, ALogP 4.27, HBA 7, HBD 7, PSA 216.02, QED 0.08
Compound (SMILES): CNC(=O)c1ccc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc1OC
InChIKey: BXTHLZIRDLSOTQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.53, ALogP 3.5, HBA 5, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3cccc(F)c3)nc(C#Cc3ccc(F)s3)nc21
InChIKey: WABJXTYSEMVVSX-ZVGWPWKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 493.54, ALogP 3.13, HBA 8, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): COCCCNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
InChIKey: KPHIHCHMDQULOR-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione as substrate preincubated for 1 to 6 mins followed by substrate addition by spectrophotmetric analysis
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 355.24, ALogP 1.83, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cn(C2CCCCC2)nn1)B(O)O
InChIKey: CZNHJEDLONNLAH-ZDUSSCGKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 308.19
Compound (SMILES): CC(C)c1cn(C)c2ccc(CC(=O)Nc3ccc(-n4c5c(c6ncnc(N)c64)CCC5)cc3)cc12
InChIKey: LURXSNNUBFHGNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 478.6, ALogP 5.29, HBA 6, HBD 2, PSA 90.76, QED 0.36
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3ncnc4ccc(-c5cnc6ccccc6c5)cc34)c2)CC1
InChIKey: AOCLEMAZPXBCKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 4.9, HBA 5, HBD 0, PSA 62.22, QED 0.38
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCCc1ccccc1
InChIKey: CVMPRANQETYTDB-RIYZIHGNSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 5 mins by chromatographic analysis
Measurement: IC50 = 54.85 nM (pChEMBL 7.260000228881836)
Descriptors: MW 353.33, ALogP 2.27, HBA 6, HBD 3, PSA 136.49, QED 0.24
Compound (SMILES): CN1c2ccc(OC(=O)NCCCN3CCOCC3)cc2CN2CCc3ccccc3C21
InChIKey: RBLHRNGWLBENLR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.56, ALogP 3, HBA 6, HBD 1, PSA 57.28, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VOVYKOVFUGRMDU-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 642.76, ALogP 1.41, HBA 6, HBD 7, PSA 203.96, QED 0.1
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc3ccccc13)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: LQOIEEMNQULFJZ-VXHCAWKWSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.55, ALogP 0.55, HBA 12, HBD 4, PSA 188.7, QED 0.29
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccn2)c1)NC1CCCCC1
InChIKey: KOFUQOSYLNBEDS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 in human A549 cells by ELISA method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 338.41, ALogP 3.79, HBA 3, HBD 3, PSA 83.12, QED 0.79
Compound (SMILES): S=C1Sc2ccc(I)cc2C2=NCCCN12
InChIKey: BZAVJMMRSZOANQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.25, ALogP 3.13, HBA 3, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: CDCORNBNDPJXBY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.89, ALogP 6.18, HBA 5, HBD 2, PSA 109.5, QED 0.31
Compound (SMILES): COc1cccc(OC)c1OCCNCC1(c2ccccc2)COCCO1
InChIKey: HMEASZSDPGDKQU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1B adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.61, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1
InChIKey: JICSIQIOJHYBBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 443.39, ALogP 3.78, HBA 4, HBD 2, PSA 89.26, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LCUUBWBOPCFFOV-AKRNDEEESA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.369 nM (pChEMBL 8.859999656677246)
Descriptors: MW 3730.23
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: KPEFQZBZUNPIDE-NVSPMNPHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1607.82
Compound (SMILES): Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: UFNWIIALSMNORN-AWEZNQCLSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 442.43, ALogP 0.54, HBA 7, HBD 7, PSA 203.29, QED 0.23
Compound (SMILES): CN1CCC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O
InChIKey: UAUHCXAQUPMUED-GBIPVCRUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 609.16, ALogP 4.67, HBA 6, HBD 3, PSA 110.54, QED 0.4
Compound (SMILES): Cc1ncc(-c2ccc(C(C(=O)NO)c3ccccc3F)cc2)cn1
InChIKey: SFXMVIQZYOMYOF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Binding affinity to HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.35, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: CCMLFCPHJPWXFB-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 291.35, ALogP 2.64, HBA 3, HBD 1, PSA 56.13, QED 0.88
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FAMSUAZPMDSWQQ-IBNYQJFYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1609.79
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(F)cc1)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1
InChIKey: DVBGRGPNKCSMEL-SDDRHHMPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.48, ALogP 0.57, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): O=C(CCCO[N+](=O)[O-])N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: KWYADFMGTVNJCC-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.41, ALogP 2.16, HBA 8, HBD 1, PSA 132.49, QED 0.16
Compound (SMILES): O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1n[nH]c2ncccc12
InChIKey: LTQAWGKHJBZJMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.89, ALogP 2.92, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nccc(C(F)(F)F)n2)cc1
InChIKey: GMXVQBBEKILTMI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 assessed as decrease in deacetylation of FLUOR DE LYS Green substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.42, ALogP 4.62, HBA 5, HBD 2, PSA 80.9, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)c(S(=O)(=O)F)c2)cc1
InChIKey: HUMWOYAWXJJMIV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 298.27, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): CN1CC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: LMGIIKZPOPCQNX-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 463.55, ALogP 3.97, HBA 7, HBD 2, PSA 87.97, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2ccc3cc4c(cc3c2[nH]1)OCc1cc(-c2cnc([C@@H]3C[C@H](C)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)[nH]2)ccc1-4)C(C)C
InChIKey: JBVIKAXEOXEOAA-ZSMILFTGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 852.99, ALogP 8.11, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): COCC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: XMRUFCAZQWNBGY-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.64, ALogP 1.64, HBA 11, HBD 1, PSA 122.83, QED 0.5
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YZDWKDOVDHNQFC-DFHVBEEKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M double mutant (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 545.76, ALogP 6.9, HBA 6, HBD 1, PSA 98.9, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N(C)C)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: QALCTRCSAHTTJP-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.17, ALogP 7.18, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): Cc1cc(C)cc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIKey: CEJGRXNVIYUAOO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 assessed as decrease in deacetylation of FLUOR DE LYS Green substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 362.5, ALogP 5.43, HBA 3, HBD 2, PSA 55.12, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4cc(C=C5C(=O)Nc6ccccc65)ccc34)cn2)CC1
InChIKey: PLIWJEBSPZOJGJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.52, ALogP 3.87, HBA 5, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): Cc1cccc2c1NC(=O)NS2(=O)=O
InChIKey: RISXVHCQQZRPFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 143.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 212.23, ALogP 0.82, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Cn1c(N2CCC3(CCC[C@H]3N)CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O
InChIKey: AWCUGJTVKPBYHS-CQSZACIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.37, ALogP 3.73, HBA 6, HBD 2, PSA 92.83, QED 0.62
Compound (SMILES): COc1cccc(CNc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1
InChIKey: HZUINSYXUIGLJL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 6.68, HBA 4, HBD 2, PSA 63.49, QED 0.27
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@@H](N)C3)c2C)cc1F
InChIKey: QQRGXMPVIUUEKS-MRXNPFEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.45, ALogP 3.18, HBA 6, HBD 1, PSA 97.17, QED 0.68
Compound (SMILES): C[C@@H](Oc1cc(-c2cc[nH]c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: QDIHRWAROZOBRH-SECBINFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated with enzyme and substrate for 5 mins followed by ATP addition followed by further incubation for 30 mins by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 394.23, ALogP 4.61, HBA 4, HBD 2, PSA 81, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(C)(=O)=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: FPYUBSPWRJPVRQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 613.61, ALogP 4.79, HBA 5, HBD 2, PSA 107.02, QED 0.12
Compound (SMILES): CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1n[nH]c(=O)c(C)c1C
InChIKey: GUCSYQHDCYSRTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 569.71, ALogP 5.36, HBA 6, HBD 3, PSA 125.01, QED 0.3
Compound (SMILES): CCc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: OKFIQGYGZIGIDI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.44, ALogP 3.46, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(C5(F)CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: MRRJIJBPTGTPLV-NGQVCNFZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.59, ALogP 5.51, HBA 4, HBD 2, PSA 70.25, QED 0.39