lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(O)c1
InChIKey: ZAGXDKIRKICWOP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluorescence polarization immuno assay
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 409.51, ALogP 4.23, HBA 8, HBD 3, PSA 82.54, QED 0.52
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12
InChIKey: PYQGFKNDEHIFLC-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in LPS-stimulated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation and measured after 30 mins by sandwich ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.88, ALogP 4.99, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Nc1nc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc(O)c(O)c2s1
InChIKey: PWKDVHKBILWNMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.24, ALogP 3.53, HBA 6, HBD 4, PSA 108.47, QED 0.52
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1C(F)(F)F
InChIKey: OBQGWFJLHSLUJJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.75, ALogP 4.68, HBA 3, HBD 2, PSA 68.68, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(C)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZFQOPEDBPBZCOT-LLDHSGRYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1532.7
Compound (SMILES): CNC(=O)C[C@H]1COc2ccccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: GNKWYKHEEWCEKY-ZDUSSCGKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 381.39, ALogP 1.56, HBA 5, HBD 2, PSA 96.97, QED 0.84
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)cc1
InChIKey: HBJVZQDLEBFKFM-FUHWJXTLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant in human bronchial epithelial cells incubated for 18 to 24 hrs by TECC-based conductance assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 445.42, ALogP 3.77, HBA 5, HBD 2, PSA 94.09, QED 0.73
Compound (SMILES): CCCOc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)Nc1nccs1)CC2
InChIKey: PQVPKGFOQMPDCF-GDBMZVCRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in polymorphonuclear leucocytes (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.53, ALogP 4.93, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](C(F)F)O[C@@H]2SC(N3CCC3)=N[C@H]12
InChIKey: QGBWBARJAAJENQ-CRYJZLASSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 280.3, ALogP -0.12, HBA 6, HBD 2, PSA 65.29, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(=O)NC
InChIKey: GZJUTIBRGWTYKA-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 429.48, ALogP 3.26, HBA 7, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: WVMYAEZRIHNOKR-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 673.94, ALogP 6.32, HBA 4, HBD 3, PSA 111.73, QED 0.13
Compound (SMILES): CC(C)c1cccc(-c2cc(=O)c(O)c(C(=O)O)[nH]2)c1
InChIKey: UUPHQNIYRUADLB-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 273.29, ALogP 2.57, HBA 3, HBD 3, PSA 90.39, QED 0.8
Compound (SMILES): Cc1nc(Cc2nc3cnc4ccc(C(F)(F)F)cc4c3n2[C@@H]2CCOCC2(F)F)no1
InChIKey: JJAPZYWSOVPXMJ-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.37, ALogP 4.48, HBA 7, HBD 0, PSA 78.86, QED 0.43
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3ccccc3n2c1
InChIKey: QWJGFXHJEQDQOM-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced channel current at -90 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 2.92, HBA 3, HBD 1, PSA 36.75, QED 0.79
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: YKGMAZAGUZSYLG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.38, ALogP 2.1, HBA 7, HBD 1, PSA 94.06, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1
InChIKey: VWSQKCWABXTTJT-NJVJYBDUSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 to 22 hrs by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 359.44, ALogP -0.24, HBA 6, HBD 4, PSA 116.09, QED 0.59
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(CCCO)C3)cc2oc1=O
InChIKey: JORAAUMJWAFSIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.44, ALogP 2.88, HBA 5, HBD 1, PSA 62.91, QED 0.82
Compound (SMILES): O=C(Nc1cc2cccnc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
InChIKey: PSBLEKZDHVNIQM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human recombinant full length N-terminal His6-tagged IRAK1 (Argl94 to Ser712 residues) expressed in insect cells using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 60 mins by fluorescence polarisation assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.46, ALogP 2.74, HBA 7, HBD 2, PSA 95.65, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: DJMFZWCDWOMIOE-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin in human KHYG-1 cells pre-treated with compound for 20 mins assessed as reduction in KHYG-1 cells-mediated cell lysis of human K562 cells measured after 4 hrs by 51Cr release based gamma counting method
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 560.58, ALogP 5.29, HBA 7, HBD 1, PSA 101.49, QED 0.34
Compound (SMILES): C#Cc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: FLGLOQCIUMFVPN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Pheophorbide A addition by Pheophorbide A assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.38, ALogP 5.02, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): COC(=O)Nc1nc2cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)ccc2[nH]1
InChIKey: GXKYDDNYCCSFKJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.44, ALogP 4.14, HBA 8, HBD 2, PSA 110.09, QED 0.44
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O
InChIKey: OVGAOZHAOVZSBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.67, ALogP 1.42, HBA 11, HBD 1, PSA 130.67, QED 0.51
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)sc2c1
InChIKey: VZUYDLBCAYXKGE-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Wnt-Luc Reporter Assay: Human embryonic kidney 293 cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are cultured in DMEM medium (Gibco/Invitrogen, Carlsbad, Calif.) supplemented with 10% FBS (Gibco/Invitrogen, Carlsbad, Calif.), 50 unit/mL penicillin and 50 μg/mL of streptomycin (Gibco/Invitrogen, Carlsbad, Calif.) at 37° C. with 5% CO2 in air atmosphere. 293 cells in a 10 cm dish are co-transfected with 8 μg of STF-reporter plasmid containing a luciferase gene driven by Wnt-responsive elements and 2 μg of pcDNA3.1-Neo (Gibco/Invitrogen, Carlsbad, Calif.) with 30 μL of FuGENE6 (Roche Diagnostics, Indianapolis, Ind.) following the manufacturer's protocol. Stable cell lines (293 Wnt-Luc) were selected with 400 μg/mL of G418 (Gibco/Invitrogen, Carlsbad, Calif.). The 293 Wnt-Luc cells and L-cell Wnt3a cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are trypsinized and co-cultured into a 384-well plate with DMEM medium supplemented with 2% FBS, and treated with different concentrations of a compound of the invention. After 24 hours, the firefly luciferase activities are assayed with the Bright-Glo Luciferase Assay System (Promega, Madison, Wis.). The IC50 is measured when the effect of the compound reduces the luminescence signal by 50%.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 389.48, ALogP 4.86, HBA 5, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)[C@@H]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
InChIKey: IUAVZEYOWYFRAS-RPWUZVMVSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88703
Assay: Inhibition of mouse HCN2 expressed in HEK293 cells assessed as reduction in hyperpolarization activated current at holding potential of -80 mV by patch clamp assay
Measurement: EC50 = 19350 nM (pChEMBL 4.710000038146973)
Descriptors: MW 496.65, ALogP 4.13, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@@H](O)CC1
InChIKey: OSBCYEMTQYPIMH-OCCSQVGLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.51, ALogP 1.94, HBA 9, HBD 4, PSA 135.32, QED 0.46
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: FMGNJAITGHWTNK-OLMNPRSZSA-N
Target: Carboxypeptidase A4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI42
Assay: Inhibition of human CPA4 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 424.43, ALogP 2.06, HBA 4, HBD 3, PSA 124.01, QED 0.52
Compound (SMILES): Cn1cc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cn1
InChIKey: LSVPBEMPGSDOFL-AKAIJSEGSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.48, ALogP -1.87, HBA 14, HBD 4, PSA 206.52, QED 0.32
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: BQKOWNFTPBQPCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 631.87, ALogP 8.51, HBA 6, HBD 2, PSA 81.07, QED 0.11
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(F)c2C(=O)OC)c1=O
InChIKey: DJNPQORDQNUTFC-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP8 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.46, ALogP 0.93, HBA 8, HBD 1, PSA 99.56, QED 0.56
Compound (SMILES): Nc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: UUCJCPQSKNHJQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 1.53, HBA 3, HBD 2, PSA 49.49, QED 0.81
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2F)cn1
InChIKey: CJHSXABYSBRNRW-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.33, ALogP 1.65, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: RXTSCMFMLZMDPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.23, ALogP 4.01, HBA 7, HBD 1, PSA 102.95, QED 0.53
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
InChIKey: ZDKPDAPDQHUTOH-NTISSMGPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth measured after 24 hrs
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 499.42, ALogP 5.38, HBA 5, HBD 2, PSA 101.26, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: DOQMHGOTIOCFLE-DSMWKOSCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1A receptor expressed in HEK293 cells assessed as intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1513.08
Compound (SMILES): O=c1[nH]c(N2CCCC2)nc2nccc(-c3ccc(Cl)cc3)c12
InChIKey: DWHZEYYOVXBBBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 326.79, ALogP 3.24, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIKey: PMRFSPCOEVKMMR-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.48, ALogP 1.29, HBA 6, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): CC(C)(C#N)c1cccc(-c2ccnc3[nH]ccc23)n1
InChIKey: FHISAROGPSYNME-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSFKRKA peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 262.32, ALogP 3.43, HBA 3, HBD 1, PSA 65.36, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCCCC2)n1
InChIKey: RYLWKZXQIMOHBT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 365.44, ALogP 2.99, HBA 7, HBD 1, PSA 90.52, QED 0.75
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: SMFMKNYLBVEQGI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.43, ALogP 3.93, HBA 6, HBD 2, PSA 121.43, QED 0.47
Compound (SMILES): O=C(/C=C/c1sc(N2CCOCC2)nc1-c1ccccc1)Nc1ccc(Br)cc1
InChIKey: QKXSZTVRDSWGSF-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.39, ALogP 5.06, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc(Br)cc1
InChIKey: DNMIVGPRKRLQLY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 386.25, ALogP 4.25, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCCCN1CCC2(CC1)CCN(c1ccccc1OC)C2
InChIKey: FXUMDUOHWITHIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 25823 nM (pChEMBL 4.590000152587891)
Descriptors: MW 302.46, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)c(F)c2)cn1
InChIKey: WGPCDXBJDJWDQB-DYVFJYSZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.39, ALogP 2.25, HBA 5, HBD 1, PSA 77.19, QED 0.84
Compound (SMILES): CNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: QCZIDGUQJGTHHZ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.99, ALogP 1.1, HBA 7, HBD 3, PSA 120.24, QED 0.53
Compound (SMILES): CC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIKey: PIEQGIWXGQJLGN-KPKJPENVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.95, ALogP 5.55, HBA 4, HBD 1, PSA 41.05, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(F)cc3)c(=O)c3ccccc32)cc1
InChIKey: DMASTJYWACUSHW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.44, ALogP 2.71, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): CCCc1ccc(-c2ccc(N(CC(C)(C)N)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.Cl
InChIKey: JANAUMMAKPOOBL-LBDKHHEASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 427.59, ALogP 5.58, HBA 3, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3ccncc3c2)CC1
InChIKey: WLOQHYILMIQZFG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed as as inhibition of capsaicin-induced calcium uptake incubated for 5 mins in presence of 45Ca2+ by liquid scintillation counter
Measurement: EC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
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](Cc1ccc(CS(=O)(=O)O)cc1)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@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHEUKVOXUQUGLZ-MKFDRYHQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1821.12
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2CCC[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: YUFYDDHGCLTQIH-HHHXNRCGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (catalytic domain 1058 - 1620 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 681.8, ALogP 5.48, HBA 9, HBD 2, PSA 85.44, QED 0.29
Compound (SMILES): CC(=CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1)CC/C=C(\C)CO.[Na+].[Na+].[Na+].[Na+]
InChIKey: DBGICPVDEBZYMX-NCBUITQMSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by scintillation counting method
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 409.32, ALogP 1.17, HBA 6, HBD 5, PSA 166, QED 0.28
Compound (SMILES): O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: KZQLCZITXPGZAO-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 414.87, ALogP 1, HBA 5, HBD 2, PSA 115.89, QED 0.7
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3ccc(C)cc3)cc2)nc2ccccc21
InChIKey: TZLBQMQLHBOBCL-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 = 271.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.51, ALogP 5.79, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): CN1CCN(c2cccc(OC(=O)N3CCC(c4ccc(F)cc4)CC3)c2)CC1
InChIKey: GOBLRWIPPBHOGR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 397.49, ALogP 3.96, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(=O)c2c(C=O)cccc2-3)cc1
InChIKey: TVZCIMNGAOZHSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 304.31, ALogP 3.11, HBA 4, HBD 1, PSA 72.05, QED 0.59
Compound (SMILES): CCOc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: RRNWJHLPCRSTSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 332.45, ALogP 4.86, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)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
InChIKey: RYNBAFPPOYNLTL-SXEYMYQWSA-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 absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 3802.38
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: WQISNVQCRKRHME-ZJZGAYNASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant factor Xa (unknown origin) using Bz-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 702.88, ALogP 0.14, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(C2CN(CCc3nc4c(F)cccc4[nH]3)C2)o1
InChIKey: LCOYLFZORJOKMZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 438.44, ALogP 2.8, HBA 6, HBD 2, PSA 99.94, QED 0.46
Compound (SMILES): CC(C)NS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
InChIKey: KNMHYCCVNWINHU-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione as substrate preincubated for 1 to 6 mins followed by substrate addition by spectrophotmetric analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 325.22, ALogP 2.2, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIKey: MYHNQIQWDRXLHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.26, ALogP 5.87, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): c1ccc2c(c1)-c1cncn1C2CCC1CCCCC1
InChIKey: LHUGVSRDCOYHDF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 266.39, ALogP 4.81, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(/C=C3\SC(=N)NC3=O)cnc2N)cc1
InChIKey: CGMYGQBFJRPLIT-QPEQYQDCSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 389.46, ALogP 1.84, HBA 7, HBD 4, PSA 138.03, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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](C)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: WEYZCVINENRTEZ-CACADROISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at Y4R in human HEK293T cells assessed as increase in beta-arrestin recruitment incubated for 30 mins by Hoechst 33342 dye based fluorescence analysis
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 2260.69
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: PHCHTGPZCGPUKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 482.37, ALogP 4.99, HBA 6, HBD 2, PSA 95.06, QED 0.42
Compound (SMILES): Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1
InChIKey: ZDOABTDZRAJXOA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsome CYP1A2 using phenacetin as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 < 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 461.32, ALogP 4.91, HBA 7, HBD 1, PSA 90.1, QED 0.4
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3N(C)C)nc(OC3CCN(C)CC3)nc12
InChIKey: JYPAWUMVEPMZMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.57, ALogP 3.4, HBA 8, HBD 1, PSA 70.82, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)Cn2ccc3c(Oc4cc(CN)cc(C(F)(F)F)n4)cccc32)CC1
InChIKey: HONNWTDYWUAZJF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 533.55, ALogP 4.39, HBA 7, HBD 1, PSA 102.92, QED 0.52
Compound (SMILES): COc1cc(C(CC(=O)O)c2cccc(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZXWYNATUZLXLKZ-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 536.61, ALogP 3.56, HBA 8, HBD 1, PSA 123.85, QED 0.38
Compound (SMILES): Cn1cc(CSc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)cn1
InChIKey: VIQHOJUCGMVEGI-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.5, ALogP -0.75, HBA 13, HBD 3, PSA 186.29, QED 0.37
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(-c3cc4ccccc4o3)ccnc2c1O
InChIKey: MEVMAVCOYHIKDV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by luciferase based TOPFlash reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.44, ALogP 3.62, HBA 6, HBD 2, PSA 87.83, QED 0.51
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIKey: XFDSGNPQDSSLBH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.47, ALogP 2.96, HBA 6, HBD 2, PSA 99.18, QED 0.67
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccncc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: NWCVGFXDQDGLSM-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 43.47 nM (pChEMBL 7.360000133514404)
Descriptors: MW 609.66, ALogP 5.52, HBA 7, HBD 1, PSA 78.66, QED 0.26
Compound (SMILES): O=C(c1ccc(-c2cc(Cl)ccc2F)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: AUVRXJKKYDGXMP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.85, ALogP 2.96, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c2C3(C)C)[nH]1)C(C)C
InChIKey: MICFIDOAUGVKSC-HOSOATPESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 845.01, ALogP 8.14, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): Fc1ccccc1-c1cn(Cc2ccc(-c3cccnc3)cc2)nn1
InChIKey: DJCCECXADYTNDZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 61.26 nM (pChEMBL 7.210000038146973)
Descriptors: MW 330.37, ALogP 4.19, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1NC(=O)COc1ccc2c(=O)ccoc2c1
InChIKey: IUGULBODUYWCPQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 3526 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.51, ALogP 4.44, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCN(c3ccccn3)CC2)c1
InChIKey: PCWHJLSDHHNXCV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 324.43, ALogP 2.54, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCC(C)(C)O)nc2)cn1
InChIKey: QUISANLDBDCMPD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.47, ALogP 3.54, HBA 7, HBD 3, PSA 118.49, QED 0.53
Compound (SMILES): Cc1nn(C)cc1N(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: FEMYRIZAVZKALS-RTBURBONSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.5, ALogP 3.77, HBA 5, HBD 1, PSA 83.88, QED 0.66
Compound (SMILES): COC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
InChIKey: QCBWTFXMFGLBNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at N-terminal Gal4 fused human PPARdelta LBD transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.48, ALogP 5.52, HBA 7, HBD 1, PSA 95.71, QED 0.38
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1
InChIKey: AQTPEZKBHVIXLA-IWRLKXSVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.66, ALogP 3.99, HBA 5, HBD 1, PSA 91.06, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1
InChIKey: FVFDGGRWCKJRGQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in pH 7.4 Tris buffer using AP-7-ATFMC as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 366.43, ALogP 2.38, HBA 7, HBD 0, PSA 75.86, QED 0.71
Compound (SMILES): COP(C)(=O)NCCCNc1nonc1/C(=N/O)Nc1cccc(Br)c1
InChIKey: BAEOSSBNFSBKND-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO1 expressed in Escherichia coli assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 447.23, ALogP 2.94, HBA 8, HBD 4, PSA 133.9, QED 0.11
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(-c3ccccc3)cc2)c2ccc(F)cc2)CC1
InChIKey: GVELBPROBDYNNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 567.71, ALogP 5.93, HBA 5, HBD 2, PSA 60.08, QED 0.17
Compound (SMILES): CCCn1nc(C(=O)N(C)C)c2c1CCC(SCc1ccc(F)cc1)C2
InChIKey: ZQTPWASEYCRIFV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 3.92, HBA 4, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): CCCCCCCCCCC[C@@H]1CCN[C@H](C(=O)NCC(O)CO)C1
InChIKey: RQTUFYCDUWSKKX-KGNCLDLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN35428 from recombinant human DAT expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 356.55, ALogP 2.74, HBA 4, HBD 4, PSA 81.59, QED 0.36
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc21.O=C(O)C(F)(F)F
InChIKey: ZIRIXAUZCMGMRO-XCCPJCIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 526.68, ALogP 4.05, HBA 5, HBD 3, PSA 98.9, QED 0.45
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: CPJKSKGAJPQEPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from full length human cloned D2L receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.63, ALogP 4.37, HBA 5, HBD 0, PSA 60.93, QED 0.45
Compound (SMILES): CNc1cc(Nc2cccn(-c3cc(C)n(C)n3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: AJGXMPHBDBICPW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 433.48, ALogP 1.6, HBA 10, HBD 3, PSA 123.17, QED 0.42