lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)CC2
InChIKey: WNXOUIPEUXEGTL-CQSZACIVSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.37, ALogP 2.87, HBA 5, HBD 1, PSA 87.39, QED 0.92
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PHSXLFKGIDKEJS-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311His mutant expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 634.69, ALogP -0.69, HBA 9, HBD 5, PSA 206.1, QED 0.17
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: MBFIJHZHYJVGLC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using AAMCA as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.38, ALogP 6.91, HBA 3, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: VYJTVHQPRHYCQH-ZFIFVKQDSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human cIAP2-BIR3 (244 to 349 residues) expressed in Escherichia coli incubated for 2 hrs after 6 hrs pre-incubation with enzyme by biotinylated AVPI peptide based DELFIA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 578.64, ALogP 1.85, HBA 7, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4ncccn4)CC3)c1)C2=O
InChIKey: ZNPIDBLWNIOEOK-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 455.47, ALogP 2.15, HBA 7, HBD 1, PSA 118.72, QED 0.6
Compound (SMILES): COc1cc(OC)c2nnc3c(c(-c4ccccc4Cl)nn3C)c2c1
InChIKey: WEVKYPBCKKMPHE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human GST-tagged PDE3A (484 to end residues) using cAMP as substrate measured after 60 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.8, ALogP 3.85, HBA 6, HBD 0, PSA 62.06, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCCCCN)n2)cn1
InChIKey: QEJOFXISUMFQBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.43, ALogP 2.3, HBA 7, HBD 2, PSA 92.85, QED 0.64
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccncc2)cc1
InChIKey: RVBGFRCCTOHYCF-FPYGCLRLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus expression system using Ac-peptide as substrate incubated for 60 mins by fluorometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): O=C(NO)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: CNGWNOQUKFLVKK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate-3 by fluorescence assay
Measurement: IC50 = 3951 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.24, ALogP 1.58, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): CCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: NUWUAXVOJNDVOZ-SANMLTNESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 3 mins by UV-HPLC analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 526.75, ALogP 5.92, HBA 4, HBD 4, PSA 91.49, QED 0.15
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: PMJUIGQEQOQVFN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.61, ALogP 2.01, HBA 10, HBD 1, PSA 113.6, QED 0.58
Compound (SMILES): Cn1cc2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: AGFZTZOOZSHFHR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase by [alpha-32P]ATP based method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.47, ALogP 2.33, HBA 10, HBD 0, PSA 106.82, QED 0.48
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccc(F)cc34)o2)cc1
InChIKey: YKUHLXRZNYUNSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 350.39, ALogP 4.6, HBA 3, HBD 3, PSA 61.19, QED 0.45
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3cc4c(=O)oc5ccccc5c4n3)CC2)c(C)c1
InChIKey: UJMDJDWTDFWOEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.56, ALogP 3.03, HBA 7, HBD 0, PSA 88.65, QED 0.43
Compound (SMILES): CCc1cc2c(c(OC(C)=O)c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: BWRISDCHRCNQPM-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 379.46, ALogP 3.85, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): FC(F)(F)Cc1cc2c(N[C@H]3CC[C@@H](N[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: GHFWKCSPLHGKTP-WBQJQJEBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) by Promega MAO-Glo assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.54, ALogP 5.66, HBA 5, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nnc4c3CCN(C)C4)ccc2Br)C1
InChIKey: JGLZHHZKCPUOFL-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.42, ALogP 1.7, HBA 7, HBD 1, PSA 100.43, QED 0.68
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCOCC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: UYIANZRYPSGDFM-HNNXBMFYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mins by sandwich ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 449.49, ALogP 3.24, HBA 7, HBD 2, PSA 100.96, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCCC2)cc1)c1ccc(OCCCCN2CCCC2)cc1O
InChIKey: JQWNQYXKQKIVRN-LFIBNONCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins before calcein AM addition by calcein AM assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
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: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged human TrkA expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.49, ALogP 3.97, HBA 5, HBD 2, PSA 99.39, QED 0.66
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), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 462.55, ALogP 3.84, HBA 6, HBD 1, PSA 81.12, QED 0.49
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 525.2 nM (pChEMBL 6.28000020980835)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 77600 nM (pChEMBL 4.110000133514404)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 437.58, ALogP 3.05, HBA 5, HBD 3, PSA 87.82, 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 CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
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), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.37, ALogP 4.5, HBA 5, HBD 2, PSA 79.63, QED 0.58
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 suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
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: Displacement of [3H]-mesulergine from recombinant human 5-HT2C receptor transfected in Swiss mouse 3T3 cells after 150 mins by scintillation proximity assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
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 = 543 nM (pChEMBL 6.260000228881836)
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 human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 435.42, ALogP 1.49, HBA 10, HBD 3, PSA 131.13, QED 0.42
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D4.4 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
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: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
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: Endonuclease 8-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FI4
Assay: Inhibition of NEIL1 (unknown origin) using Sp/Gh substrate incubated for 40 mins by TAMRA fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.79, ALogP 4.46, HBA 3, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): O=C(CNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccccc1)NC1CC1
InChIKey: CLHZIKCWBUWLQU-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG5
Assay: Inhibition of mouse endothelial lipase expressed in HEK293F cells using D31-POPC-HDL as substrate incubated for 2 hrs in presence of mouse plasma by LC/MS analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 538.63, ALogP 3.55, HBA 7, HBD 2, PSA 118.12, QED 0.31
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 IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.82, ALogP 2.93, HBA 6, HBD 2, PSA 99.91, QED 0.72
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 relative to control
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.41, ALogP -1.05, HBA 11, HBD 3, PSA 168.47, QED 0.53
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 C-terminal nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 493.54, ALogP 3.13, HBA 8, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cn(C2CCCCC2)nn1)B(O)O
InChIKey: CZNHJEDLONNLAH-ZDUSSCGKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 3221 nM (pChEMBL 5.489999771118164)
Descriptors: MW 308.19
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3ncnc4ccc(-c5cnc6ccccc6c5)cc34)c2)CC1
InChIKey: AOCLEMAZPXBCKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation using phosphatidyl inositol as substrate after 30 to 60 mins by TR-FRET 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): 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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 642.76, ALogP 1.41, HBA 6, HBD 7, PSA 203.96, QED 0.1
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccn2)c1)NC1CCCCC1
InChIKey: KOFUQOSYLNBEDS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET incubated for 2 hrs by ELISA method
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) 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): COc1cccc(OC)c1OCCNCC1(c2ccccc2)COCCO1
InChIKey: HMEASZSDPGDKQU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1D 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 443.39, ALogP 3.78, HBA 4, HBD 2, PSA 89.26, QED 0.64
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: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.43, ALogP 0.54, HBA 7, HBD 7, PSA 203.29, QED 0.23
Compound (SMILES): Cc1ncc(-c2ccc(C(C(=O)NO)c3ccccc3F)cc2)cn1
InChIKey: SFXMVIQZYOMYOF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Ac-Arg-Gly-Lys(Ac) as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.35, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.57
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Ala-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 538.41, ALogP 2.16, HBA 8, HBD 1, PSA 132.49, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nccc(C(F)(F)F)n2)cc1
InChIKey: GMXVQBBEKILTMI-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/NCOR1 assessed as decrease in deacetylation of FLUOR DE LYS SIRT1 substrate preincubated for 10 mins followed by substrate addition and and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
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 in presence of 10 % serum 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): 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 in HCV genotype 3a S52 infected in human HuH7 transient chimeric replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 = 1584.89 nM (pChEMBL 5.800000190734863)
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/C797S 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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 545.76, ALogP 6.9, HBA 6, HBD 1, PSA 98.9, QED 0.13
Compound (SMILES): Cc1cc(C)cc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIKey: CEJGRXNVIYUAOO-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/NCOR1 assessed as decrease in deacetylation of FLUOR DE LYS SIRT1 substrate preincubated for 10 mins followed by substrate addition and and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 362.5, ALogP 5.43, HBA 3, HBD 2, PSA 55.12, QED 0.47
Compound (SMILES): Cc1cccc2c1NC(=O)NS2(=O)=O
InChIKey: RISXVHCQQZRPFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1228 nM (pChEMBL 5.909999847412109)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.37, ALogP 3.73, HBA 6, HBD 2, PSA 92.83, QED 0.62
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 G1202R 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 = 43 nM (pChEMBL 7.369999885559082)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in baculovirus infected Sf9 cells using FAM-RHKK-TFAc as substrate incubated for 3 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
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 ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Effect on ZAP70 phosphorylation in human Jurkat cells pre-incubated for 30 mins followed by anti-CD3/CD28 stimulation measured after 10 mins
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.59, ALogP 5.51, HBA 4, HBD 2, PSA 70.25, QED 0.39
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1.Cl.Cl
InChIKey: HWJDNXFXDKKPPO-USQWWDFWSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.66, ALogP 6.26, HBA 3, HBD 1, PSA 26.71, QED 0.41
Compound (SMILES): Fc1cc(F)c(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)cc1Cl
InChIKey: MOXKDKRBVAMLRS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element-driven beta lactamase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.76, ALogP 5.3, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): O=C(CCSC(=S)N1CCN(c2ccccc2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: ZORWAVAQHOXTHK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET incubated for 2 hrs by ELISA method
Measurement: IC50 = 17910 nM (pChEMBL 4.75)
Descriptors: MW 505.67, ALogP 4.5, HBA 6, HBD 2, PSA 77.57, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)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(=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)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QCNPKRHMKSULIF-XAAPULRGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 71.39 nM (pChEMBL 7.150000095367432)
Descriptors: MW 3364.76
Compound (SMILES): CC(C)CN(C[C@@H](OC(=O)CCCSSCCCC(=O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: NMPBJJJCSCUGRY-OVLSJUFGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human 12D7-MDR cells using NBD-Aba as substrate after 30 mins by flow cytometric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1036.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: JYNGEJUBPGKEKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant full length human carbonic anhydrase-7 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 344.44, ALogP 2.35, HBA 3, HBD 1, PSA 80.47, QED 0.93
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccc3cn[nH]c3c2)cnc1Cl
InChIKey: VJFXXXLYNBTXQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.78, ALogP 2.65, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCOCC1
InChIKey: KQRMNOWVIMROLH-JGGYCKORSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 870.96, ALogP 6.49, HBA 11, HBD 4, PSA 202.33, QED 0.12
Compound (SMILES): Cl.Cl.Cl.Cn1cc(-c2cc(C(=O)O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: OTTJGZPLBXZAJR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.44, ALogP 1.53, HBA 8, HBD 2, PSA 128.17, QED 0.69
Compound (SMILES): C=CCCn1cc(-c2cc(F)c(F)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: ICIIHYCMSRJMHI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.42, ALogP 3.32, HBA 4, HBD 1, PSA 67.33, QED 0.65
Compound (SMILES): CCn1cc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2)CCc2nnc(C)n2-3)cn1
InChIKey: ZSBDKRBBDNFMHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human recombinant BRD3 BD1 (24 to 144 residues) by fluorescence polarization assay
Measurement: Ki = 99.7 nM (pChEMBL 7)
Descriptors: MW 418.93, ALogP 5.21, HBA 6, HBD 1, PSA 60.56, QED 0.49
Compound (SMILES): Cn1cncc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: XNPVDCOHONBENW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.49, ALogP 2.02, HBA 7, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIKey: NTQUVBOGYALBTQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: KCWRZNXFHSFVKD-RUZDIDTESA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 524.02, ALogP 7.52, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: KJYXXEYJECOAQK-ISKFKSNPSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 659.62, ALogP 5.16, HBA 5, HBD 0, PSA 88.59, QED 0.33
Compound (SMILES): COc1ccc(CCNC(=O)[S-])cc1OC.[Na+]
InChIKey: WAHPHDCPIRMAAC-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 241.31, ALogP 1.89, HBA 3, HBD 2, PSA 47.56, QED 0.77
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: VGKVZFQYJAJYLD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: EC50 > 7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 486.01, ALogP 3.96, HBA 6, HBD 2, PSA 78.18, QED 0.48
Compound (SMILES): CN(C)CCCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: OTJCUPAITLBALS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of C-terminal 4His-tagged CYP2D6 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3ccccc32)cc1OCc1cccnc1
InChIKey: HPYATRFIYRCQMP-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK8 (Gln29 to Gly260 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.22
Compound (SMILES): Oc1cccc(Nc2nc(/C=C/c3cc4c(cc3Br)OCO4)nc3ccccc23)c1
InChIKey: YVXSYYKMNOMLIT-CMDGGOBGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 462.3, ALogP 5.74, HBA 6, HBD 2, PSA 76.5, QED 0.4