lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIKey: PJANMOWVUZBDQF-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: BMVQKFSALBOKAG-YYTVJKPMSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 869.04, ALogP -2.93, HBA 12, HBD 13, PSA 357.76, QED 0.03
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCN[C@@H](C)C4)cc3F)sc2n1
InChIKey: QQCYLOPXFWAZTP-ZDUSSCGKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.54, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CCCC(C)(C)[C@@H]1CC2
InChIKey: CVZLIROZSHDPNO-LGNVEDGCSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 502.65, ALogP 4.79, HBA 6, HBD 4, PSA 124.96, QED 0.44
Compound (SMILES): CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: GVEYRZKCFLDNIU-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 367.84, ALogP 3.53, HBA 5, HBD 2, PSA 93.79, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Cl)s3)nn2)c1
InChIKey: ULWSPLJNOBISBK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human alpha2C receptor expressed in MDCK cells by PDSP assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 464.98, ALogP 5.48, HBA 6, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): CN(C)c1ccccc1S(=O)(=O)[N-][N+](=O)[O-].[Ag+]
InChIKey: HWMZZXOOJXBQQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SDMFBTDIGSJXGD-ROUUACIJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 3446.51 nM (pChEMBL 5.460000038146973)
Descriptors: MW 387.41, ALogP 3.66, HBA 3, HBD 2, PSA 64.92, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccc(Cl)cc43)cc2)cc1
InChIKey: HTLSTYSBLFSYCW-ZXPTYKNPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 560.04, ALogP 5.3, HBA 5, HBD 3, PSA 133.96, QED 0.3
Compound (SMILES): O=C(Nc1cc2cnc(N3CCOCC3)nc2cc1N1CCCCC1)c1cnn2cccnc12
InChIKey: ASSXFIFEAODMQG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.53, ALogP 2.75, HBA 9, HBD 1, PSA 100.78, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(C(F)(F)F)c1
InChIKey: QGNQAWYEZXHCTL-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.31, ALogP 4.57, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12
InChIKey: OAWCHZSXBRYHKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75 binding to HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 547.66, ALogP 7.08, HBA 6, HBD 1, PSA 86.47, QED 0.23
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C
InChIKey: TZTDCVKRTKKHKS-ZCBIBPQVSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 791.91, ALogP -4.01, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): CNC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: QXUQZMDJJGCZDT-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.46, ALogP 2.73, HBA 7, HBD 3, PSA 113.08, QED 0.59
Compound (SMILES): CO[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIKey: HFCBZJVALDTJOW-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: 3H-cGAMP Filtration Binding Assay (HAQ STING): The compounds were serially titrated by the Hamilton STARPlus CORE in a 96-well plate (Greiner, #651201) using a 1:3 ten-point dose response format. After compound preparation, a 2.2 ug/ml working concentration of STING membrane (SEQ. ID. No. 2) was prepared by diluting concentrated membrane into assay buffer (1×PBS; Invitrogen #SH30028.02) and douncing 7× using a manual tissue homogenizer (Wheaton, #357546). 148 uL of prepared membrane was then manually added to each well of a 96-well deep-well polypropylene plate (Fisher Scientific, #12-566-121). Following membrane addition, 2 uL of either titrated test compound, DMSO control (Sigma #276855), or cold cGAMP control (prepared in-house) was added to the appropriate wells using a Biomek FX. Compound and membrane then preincubated for 60 min at RT to allow compound binding to equilibrate. Following equilibration, 8 nM of [3H] c-GAMP ligand was prepared by diluting into assay buffer, and 50 uL of this working stock was then manually added to each well of the assay plate. Plates were then incubated at RT for 60 min, and the contents of each assay plate were then filtered through a 96-well GF/B filter plate (PerkinElmer, #6005250) using a TomTec MachIII Cell Harvester equipped with 20 mM HEPES buffer (Fisher Scientific, #BP299500). The filter plates were then dried at 55° C. for 30 min using a pressurized VWR oven before 30 uL of Ultima GoldF scintillate was added to each well. Tritium levels for each reaction well were then measured using a PerkinElmer TopCount plate reader.
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 688.44, ALogP -1.69, HBA 20, HBD 6, PSA 318.65, QED 0.13
Compound (SMILES): CC1OC2(CCN(CCc3ccc(F)cc3)CC2)CN(c2ccccc2)C1=O
InChIKey: APZHXGIRWMPKDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1ccccn1
InChIKey: YIUDIFPFHAOQNN-UHFFFAOYSA-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 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 231.3, ALogP 2.39, HBA 3, HBD 0, PSA 45.56, QED 0.74
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cccnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: SSHLZMDEQQUFCQ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 509.58, ALogP 4.66, HBA 5, HBD 1, PSA 51.71, QED 0.54
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N(C)S(C)(=O)=O)c2cn[nH]c2c1
InChIKey: KAOAFTNEHBACSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human Gst-tagged JAK1 (850 to 1154 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 40 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 363.41, ALogP 3.03, HBA 4, HBD 2, PSA 86.29, QED 0.75
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)C1CCOCC1
InChIKey: YKRXSAOWHZYRRL-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.46, ALogP 3.62, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccsc1
InChIKey: FANNOBCKHRYEOQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 205.28, ALogP 2.73, HBA 3, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cccc(Cl)c2)s1
InChIKey: YRMRPWLAKLYLHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.27, ALogP 6.37, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)OC2)cc1
InChIKey: QIBINRXSNISEHN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 389.5, ALogP 4.22, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): Nc1ncc(N2CCN(c3ccccc3-c3ccccc3)CC2)c(N)n1
InChIKey: YWYMUWNXZFMLTG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: TBD: TBD
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 346.44, ALogP 2.63, HBA 6, HBD 2, PSA 84.3, QED 0.76
Compound (SMILES): CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1
InChIKey: SXWMIXPJPNCXQQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 521.42, ALogP 5.12, HBA 7, HBD 3, PSA 95.17, QED 0.32
Compound (SMILES): CCOc1cccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc12
InChIKey: ACPZWFXITZCSCS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 311.29, ALogP 3.77, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1ccc(Cl)c(Br)c1
InChIKey: WKTVEPAXEKXDKZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Non-competitive insurmountable antagonist activity at human CCR2 expressed in human U2OS cell membranes assessed as pEC50 for CCL2-stimulated [35S]GTPgammaS binding at 10 nM preincubated for 30 mins followed by [35S]GTPgammaS addition and measured after 90 mins (Rvb = 8.10 +/- 0.06 No_unit)
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 396.68, ALogP 3.13, HBA 5, HBD 2, PSA 89.07, QED 0.71
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCCC(F)(F)F)cn3)cc(F)c1F)N=C(N)S2
InChIKey: PXXKPAMPVRIFRU-IWMITWMQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 531.51, ALogP 4.02, HBA 8, HBD 2, PSA 111.72, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(F)c(Br)c2)n(C)c1=O
InChIKey: GGVSEHBIFYLRCF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CCPA from rat adenosine A2a receptor
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 436.29, ALogP 2.14, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): Cc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC/C=C/CN)[C@@H]2NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: GEBDBNBQOSHILQ-OVVUVABUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 511.64, ALogP 2.27, HBA 7, HBD 5, PSA 129.83, QED 0.26
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: WEMWEQGYQWENGE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439, ALogP 4.72, HBA 3, HBD 2, PSA 51.37, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1
InChIKey: ZXTYIIDDTFQCGV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using [3H]SAM as donor and [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 300.41, ALogP 2.42, HBA 3, HBD 3, PSA 74.15, QED 0.73
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(F)c1
InChIKey: RIJLGAAFADNAOV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 217.24, ALogP 2.81, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): NC(=O)C[C@H]1CNc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: IMTXAMMYSYUYSB-LBPRGKRZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.82, ALogP 1.99, HBA 5, HBD 3, PSA 113.76, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: QPQWTXYSJPGPST-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Human soluble epoxide hydrolase inhibition
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 503.46, ALogP 6.41, HBA 5, HBD 1, PSA 72.7, QED 0.28
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2
InChIKey: PKOBZFUYVLILIU-DBVUQKKJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 345.4, ALogP 2.85, HBA 4, HBD 2, PSA 81.14, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CCC5)sc4c3)cc2)CC1
InChIKey: KDXNZYNRYYPCDU-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.65, ALogP 2.74, HBA 7, HBD 2, PSA 118.43, QED 0.49
Compound (SMILES): COC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: QCFZBCARLHWRGF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.33, ALogP 2.53, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): COc1cc(OC)cc(C(SCC(=O)NO)P(=O)(O)O)c1
InChIKey: XGGBDHVHUYHYBD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 337.29, ALogP 1.12, HBA 6, HBD 4, PSA 125.32, QED 0.33
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: KFHMOTKSCQJKEO-OZNWQLNKSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 912.06, ALogP -2.16, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Br)cc2)cc1)NO
InChIKey: IKVGYSSTVXNKDM-VGOFMYFVSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 547.41, ALogP 4.43, HBA 4, HBD 5, PSA 123.32, QED 0.13
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)C6CCOCC6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCOCC1
InChIKey: GAZCOMNGUPVQQV-XFEDHCIASA-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 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 878.98, ALogP 5.55, HBA 12, HBD 4, PSA 211.56, QED 0.15
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)c1
InChIKey: CEBLKRFUASWWLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 1699 nM (pChEMBL 5.769999980926514)
Descriptors: MW 443.59, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccs1
InChIKey: KTVQVSAMJMCKHX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CC(O)C2)c1-c1ccccc1
InChIKey: MJMOCBPSVCEKPI-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 483.51, ALogP 3.27, HBA 8, HBD 3, PSA 141.05, QED 0.39
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(F)(F)F
InChIKey: LKIVYRDLBPCISY-QUFBTCJSSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 834.8, ALogP 5.04, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): O=C(C/C=C/CC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: RASPHMZISLFWFJ-OWOJBTEDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.01
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3ccccc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: FWKRCZKMCJOFNG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000156b DDR2
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 508.59, ALogP 5.27, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): Cc1cccc(C#C/C=C2\CCN(C(=O)c3ccco3)C2)n1
InChIKey: FDPGHEVSEKMCDQ-GIDUJCDVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobilization incubated for 18 hrs and measured every 1.5 secs intervals for 60 secs by Fluo-4/AM dye-based fluorescence analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 292.34, ALogP 2.81, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): C[C@H](CNC(=O)c1sc2ncc(F)cc2c1N)c1cc(F)c(N2CC3CCC(C2)N3)cc1F
InChIKey: VJOCGQNHTIPWPR-LMWSTFAQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.54, ALogP 3.77, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIKey: WSQKHXZSFHRPGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 785.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 585.7, ALogP 7.36, HBA 9, HBD 0, PSA 109.59, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SRFNLHTYRMXCIP-INEZPIIVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1794.12
Compound (SMILES): CCCCCCN(C)CCc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
InChIKey: MZLRXFKOAWCNNY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human N-terminal FLAG/Avi-tagged KDM2A (2 to 700 residues) expressed in baculovirus infected Sf9 insect cells using H3(21-44)-K36(Me2)-GK(Biotin)/2-OG as substrate measured after 1 hr by Alphalisa assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.57, ALogP 4.74, HBA 5, HBD 1, PSA 77.19, QED 0.48
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C
InChIKey: GQDSDPKIRQFELH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1 cells incubated for 30 mins by HTRF
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 571.78, ALogP 2.76, HBA 9, HBD 4, PSA 127.38, QED 0.16
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)s1
InChIKey: OBFIVBRBZDZKFE-BUVRLJJBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 510.4, ALogP 2.7, HBA 8, HBD 2, PSA 136.63, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SAICHWHCFQOCAR-TUHZMCCPSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding affinity to GLUT1 in human NCI-H460 cells assessed as cytotoxicity by measuring reduction in cell viability measured after 24 hrs by CCK8 assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 3261.82
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: HOFSTOLMZBTTAX-TZRRMPRUSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 646.69, ALogP 3.02, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(SC2CCCCC2)cc1Cl
InChIKey: RKWDVSIOPVQNEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.86, ALogP 3.11, HBA 4, HBD 2, PSA 97.46, QED 0.87
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3cc(F)ccc32)cc1OCc1cccnc1
InChIKey: AICRPMXGMYJQHU-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK7 (Glu23 to His252 residues) expressed in mouse NS0 cells using 5-FAM-E-A-L-Y-L-V-S-G-C(5-TAMRA) as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)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](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: VKTMECKXWYUCGB-DBXLNACHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.852 nM (pChEMBL 9.069999694824219)
Descriptors: MW 4017.6
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)Nc4ccccc4N)cc3)cccc12
InChIKey: MLVOHXSGOFUEGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal Flag/His-tagged HDAC1 expressed in baculovirus infected Sf9 cells using ZMAL as substrate incubated for 90 mins by fluorometric method
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 621.76, ALogP 5.25, HBA 6, HBD 3, PSA 124.84, QED 0.17
Compound (SMILES): NP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: JYQGMEIZPFBRJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5A preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 312.29, ALogP 1.19, HBA 4, HBD 2, PSA 112.48, QED 0.82
Compound (SMILES): CN1CCCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OPBVCSJIFBNFSY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 5 nM [3H-pyrilamine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CCl)C[C@H]12
InChIKey: ILGXIHCYMHMQRI-OBPILZPTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma receptor 2 (unknown origin)
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 330.17, ALogP 0.58, HBA 7, HBD 3, PSA 110.08, QED 0.55
Compound (SMILES): NS(=O)(=O)Oc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: URRVKMJUMYIPNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 409.77, ALogP 3.59, HBA 4, HBD 3, PSA 110.52, QED 0.72
Compound (SMILES): CN[C@@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@H]1F
InChIKey: SQZSNZZALOBTRY-IAGOWNOFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.53, ALogP 3.18, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): Cc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
InChIKey: NLZHOJOCWCLWFT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: TBD: TBD
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.44, ALogP 1.73, HBA 8, HBD 2, PSA 110.08, QED 0.72
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: JGPNGJBEAKRZLM-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 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 527.68, ALogP 2.54, HBA 9, HBD 1, PSA 107.55, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1
InChIKey: FGNDKGSLOSUOSM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.38
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)C(C)C
InChIKey: SQNFBHHUFBYYEC-IXERFSINSA-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 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 828.93, ALogP 6.72, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1sccc1C)[C@H](CC)C(=O)N2C
InChIKey: IJNMRIYHRCSVCO-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of full-length C-terminal NanoLuc-tagged BRD4 BD1 (unknown origin) expressed in human HEK293 cells after 2 hrs by NanoBRET target engagement assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): CN1CCC(CNc2cccc3ccc(-c4nnc5c6c(cnn45)N(C)CCO6)nc23)CC1
InChIKey: WZIZMFJEBARBSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human NCI-H1299 cells assessed as reduction in BAD phosphorylation at Ser-112 residue incubated for 4 hrs by ELISA
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 444.54, ALogP 2.92, HBA 9, HBD 1, PSA 83.71, QED 0.51
Compound (SMILES): O=[N+]([O-])c1c(I)cccc1Oc1ccc(-c2nnco2)cc1
InChIKey: WDSXFPOBWVVWRC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Binding affinity to human TLR8 (27 to 827 residues) expressed in HEK293 cells in presence of R848 by ITC analysis
Measurement: Kd = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 409.14, ALogP 4.04, HBA 6, HBD 0, PSA 91.29, QED 0.37
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(Cc3ccc(F)cc3)Cc3ccc(F)cc3)cc2)cc1
InChIKey: RZEPGTDUDJXOHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 559.61, ALogP 8.82, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)ccc(F)c3[nH]2)n1
InChIKey: DZAFVPYQVQOQFQ-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.42, ALogP 2.67, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OCCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12
InChIKey: YAZKEPOZLAQNAO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B RNA dependent RNA polymerase C316Y mutant transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 528.35
Compound (SMILES): Cc1nnc2sc(C(=O)c3ccccc3)c(N)c2c1C
InChIKey: JAWJMZJAKFIUGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 283.36, ALogP 3.12, HBA 5, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): O=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIKey: OYGJBQURZPTNSK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 314.36, ALogP 3.1, HBA 4, HBD 1, PSA 55.12, QED 0.95
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C#N)cc2)o1
InChIKey: OSEUNODZZSVYFB-GOSISDBHSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.47, ALogP 2.67, HBA 6, HBD 3, PSA 135.67, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRLGTNPOIHSCND-FBBMDGLLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 811, ALogP 3.49, HBA 9, HBD 7, PSA 215.3, QED 0.09
Compound (SMILES): CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: CLYZLUAUBTXCPL-GOSISDBHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed in baculovirus expression system using biotin-labelled Ttds-YISPLKSPYKISEG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 25 mins presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 568.6, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.3