lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(Cc2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: XFCBYZFSKKFRQH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CC1CN(Cc2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: TZABBIBQCFRLLV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 419.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: HGBLIBDRBSWLRN-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.57, ALogP 3.76, HBA 3, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CC1CN(CCC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: QGQKKJOSTCJRNL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 433.6, ALogP 4.15, HBA 3, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): N=C(N)c1cccc(N2CC(O)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: HINXTEQWTTZJOH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 421.55, ALogP 2.49, HBA 4, HBD 3, PSA 96.89, QED 0.49
Compound (SMILES): N=C(N)c1cccc(N2CC(CO)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: YNTWFQFGHYXDEM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 435.57, ALogP 2.73, HBA 4, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): COC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: UBWQXMNONAOJFA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.57, ALogP 3.14, HBA 4, HBD 2, PSA 85.89, QED 0.52
Compound (SMILES): COCC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: QYGNVWAMIWRSDZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 449.6, ALogP 3.39, HBA 4, HBD 2, PSA 85.89, QED 0.48
Compound (SMILES): N=C(N)c1cccc(N2CC(OCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: MEELSFYQUGSNNK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 511.67, ALogP 4.71, HBA 4, HBD 2, PSA 85.89, QED 0.32
Compound (SMILES): N=C(N)c1cccc(N2CC(COCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: SNXRYLUCKVDDCE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 525.7, ALogP 4.96, HBA 4, HBD 2, PSA 85.89, QED 0.29
Compound (SMILES): N=C(N)c1cccc(N2CC(CNC(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: UZPVFQUJTASIAP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 538.7, ALogP 4.17, HBA 4, HBD 3, PSA 105.76, QED 0.28
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC(F)F)cc3)cnc12
InChIKey: WEUURVDRAOHVLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as increase in Ca2+ influx measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.39, ALogP 2.67, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FGGZIVIPIWHKIJ-CHWFTXMASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.29, ALogP -1.4, HBA 7, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1cccc2ccccc12)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUELGMWFLAHUGK-APIJFGDWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 361.35, ALogP -0.25, HBA 7, HBD 6, PSA 143.64, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KFMZXDZCZHDDFR-WCXIOVBPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.39, ALogP 0.39, HBA 8, HBD 6, PSA 152.87, QED 0.31
Compound (SMILES): O=C(Nc1c(F)cccc1F)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DLJKVBGOHTYHDX-CZULRBLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 16820 nM (pChEMBL 4.769999980926514)
Descriptors: MW 347.27, ALogP -1.13, HBA 7, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cccc1C(F)(F)F)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DDYYAIXYMMMODK-CZULRBLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 18120 nM (pChEMBL 4.739999771118164)
Descriptors: MW 413.74, ALogP 0.27, HBA 7, HBD 6, PSA 143.64, QED 0.31
Compound (SMILES): CSc1ccc(NC(=O)O/N=C2\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IRODMACJWGZOBN-WISYIIOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 357.39, ALogP -0.68, HBA 8, HBD 6, PSA 143.64, QED 0.24
Compound (SMILES): O=C(Nc1cccs1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DJAWHSSDORASHP-BUJSFMDZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 317.32, ALogP -1.34, HBA 8, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NMAZAEKGKSSISU-CHWFTXMASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.36, ALogP -1.4, HBA 10, HBD 6, PSA 169.42, QED 0.28
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BPSIBCQCYOFOSR-IYVGHDLJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 369.42, ALogP -0.96, HBA 7, HBD 6, PSA 143.64, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NCTRTDKHHIZSSE-OOJXKGFFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 29060 nM (pChEMBL 4.539999961853027)
Descriptors: MW 291.3, ALogP -2.13, HBA 7, HBD 6, PSA 143.64, QED 0.25
Compound (SMILES): CCCCCCCCCCCCNC(=O)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MVLYQBOMBXUKDT-WCXIOVBPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.52, ALogP 0.99, HBA 7, HBD 6, PSA 143.64, QED 0.15
Compound (SMILES): CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O
InChIKey: LCSLEHAEHBSCSA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human His-Tev tagged EP300 expressed in bacterial expression system incubated for 30 mins by isothermal titration calorimetry
Measurement: Kd = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 208.26, ALogP 1.45, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1
InChIKey: BKKPIQPFRAPEAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 462.51, ALogP 2.48, HBA 8, HBD 0, PSA 90.16, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)c1
InChIKey: HAJRCWPFNCVVCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzymatic Assay: Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software). Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM. All kinase reactions were performed at 10 uM ATP. Test concentrations are provided below in molar units (M).
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 469.55, ALogP 4.37, HBA 7, HBD 3, PSA 98.41, QED 0.35
Compound (SMILES): C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C
InChIKey: AZLXGJFHSLQCPV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 396.81, ALogP 4.3, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1
InChIKey: ODMXWZROLKITMS-RISCZKNCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.88, ALogP 2.13, HBA 8, HBD 2, PSA 110.19, QED 0.55
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYZKSNAHCIZXTQ-VRYYAZFDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1216.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VVCBCZFMTTTXBR-FSFNVMBRSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 931.15, ALogP -1.23, HBA 11, HBD 14, PSA 387.69, QED 0.03
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WTDUWQNEJCZMGU-QBPHBUSHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 987.22, ALogP -0.67, HBA 11, HBD 14, PSA 390.77, QED 0.03
Compound (SMILES): N[C@@H](Cc1c(O)noc1-c1nnn(Cc2ccncc2)n1)C(=O)O
InChIKey: BOAFSTDNNFYOKT-VIFPVBQESA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]AMPA from recombinant rat GluA4 receptor flop isoform expressed in sf9 insect cells
Measurement: Ki = 55600 nM (pChEMBL 4.25)
Descriptors: MW 331.29, ALogP -0.57, HBA 10, HBD 3, PSA 166.07, QED 0.53
Compound (SMILES): NCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: RVAKWTBISFVYTO-NSHDSACASA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]AMPA from recombinant rat GluA4 receptor flop isoform expressed in sf9 insect cells
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 359.35, ALogP -0.5, HBA 10, HBD 4, PSA 179.2, QED 0.43
Compound (SMILES): CNCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: YWCWJJAEVUVZKZ-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]KA from recombinant rat GluK2(V,C,R) receptor expressed in sf9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 373.37, ALogP -0.24, HBA 10, HBD 4, PSA 165.21, QED 0.41
Compound (SMILES): CCNCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: QRYQXJHGHVRNDY-ZDUSSCGKSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]KA from recombinant rat GluK2(V,C,R) receptor expressed in sf9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 387.4, ALogP 0.15, HBA 10, HBD 4, PSA 165.21, QED 0.4
Compound (SMILES): CC(C)NCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: KTPPVZLNOSGWIY-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]KA from recombinant rat GluK2(V,C,R) receptor expressed in sf9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 401.43, ALogP 0.53, HBA 10, HBD 4, PSA 165.21, QED 0.4
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL
Measurement: IC50 = 0.825 nM (pChEMBL 9.079999923706055)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-VXKWHMMOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant C-terminal His-tagged human FAAH expressed in sf21 cells using N-arachidonoyl-[14C]-ethanolamine as substrate assessed as reduction in [14C]ethanolamine production incubated for 30 mins by scintillation counting method
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): O=c1c2cccnc2ncn1Cc1noc(CCc2ccc(Cl)cc2)n1
InChIKey: FWYRYRIWMHHWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: SAMJQPAXJHTPPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIKey: AWJBWNUUODWOKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CC(O)c2ccc(Cl)cc2)no1
InChIKey: PIMAYQFCABRHBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.8, ALogP 2.15, HBA 8, HBD 1, PSA 106.93, QED 0.56
Compound (SMILES): C/C(=C\c1nc(Cn2cnc3ncccc3c2=O)no1)c1ccc(Cl)cc1
InChIKey: IWTIXSBYEURJEK-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.81, ALogP 3.44, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): C/C(=C\c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
InChIKey: ILSIWKXOFBZDGE-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 382.81, ALogP 2.78, HBA 8, HBD 0, PSA 91.63, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)C2CCCC(N3CCCC3)C21
InChIKey: YJFOWHZFIILTBD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHO-K1 cells after 150 mins by liquid scintillation counting method
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 487.48, ALogP 4.66, HBA 4, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)C2CCCC(N3CCC(O)C3)C21
InChIKey: CFCHIEDCTWPVCJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHO-K1 cells after 150 mins by liquid scintillation counting method
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 503.47, ALogP 3.63, HBA 5, HBD 1, PSA 59.91, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): CC1(C)CC[C@@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1
InChIKey: BCTIPSBBPQBXAG-DWLFOUALSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 461.61, ALogP 4.67, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PRKCA (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4)c4c(N)ncnc43)C2)CC1
InChIKey: FMTQHAXNHBODDV-FYWDEPLMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG channel expressed in HEK293 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 516.65, ALogP 3.64, HBA 8, HBD 1, PSA 98.74, QED 0.53
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PRKCA (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccccc21
InChIKey: XRSTYYOHZLYFMW-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccccc1S(N)(=O)=O)C(=O)N2
InChIKey: TUXHHWIOOMDVJA-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(F)cc21
InChIKey: ZMVOXYKBYRJRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: DCPSPYCURGYUMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIKey: CQQYSYQQCITAPY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccccc32)c1
InChIKey: GBQPIFXTSIPGHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(F)cc32)c1
InChIKey: AIOQJXVVPPNIFV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)c1
InChIKey: RQDVODJHIRKKFP-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)c1
InChIKey: VHMRTDMHGBJAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1
InChIKey: RLXJPHKQQNQNJH-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 346.32, ALogP 1.32, HBA 6, HBD 2, PSA 144.76, QED 0.64
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: NYAFQWXPHNYXPC-VKAVYKQESA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.35, ALogP 1.43, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: KKVKSERGDMUXRC-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): N#Cc1cnn2c(=O)c3c([nH]c12)CCCC3
InChIKey: XTTNXYOVGZYVFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant full length FLAG-tagged KDM5B (unknown origin) expressed in sf9 cells using biotin-H3K4me3 (1 to 21 residues as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by mass spetcrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 214.23, ALogP 0.77, HBA 4, HBD 1, PSA 73.95, QED 0.7
Compound (SMILES): CCc1c(C)nc2c(C#N)cnn2c1OC
InChIKey: NIROIUUITQXVHP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant full length FLAG-tagged KDM5B (unknown origin) expressed in sf9 cells using biotin-H3K4me3 (1 to 21 residues as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by mass spetcrometric analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 216.24, ALogP 1.48, HBA 5, HBD 0, PSA 63.21, QED 0.76
Compound (SMILES): CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: KRXWJZIHQRIGSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.39, ALogP 2.64, HBA 6, HBD 1, PSA 91.77, QED 0.78
Compound (SMILES): CCN(CC)CCCCNCc1cc(C=O)ccn1
InChIKey: NHIASYVLWXWKDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human N-terminal His-tagged KDM4A (1 to 350 residues) expressed in Escherichia coli using methylated biotin-H3K9 substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 263.38, ALogP 2.11, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
InChIKey: NEJVXTLMGJPXNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human N-terminal His-tagged KDM4A (1 to 350 residues) expressed in Escherichia coli using methylated biotin-H3K9 substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.42, ALogP 0.76, HBA 5, HBD 2, PSA 77.57, QED 0.62
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM2B (1 to 650 residues) expressed in baculovirus infected sf9 cells using biotin-H3K36me2 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1
InChIKey: GJWPNPLANZERGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (919 to 1401 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 322.41, ALogP 0.37, HBA 6, HBD 1, PSA 74.77, QED 0.66
Compound (SMILES): CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WCILOMUUNVPIKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin ) by Alphascreen assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.44, ALogP 0.76, HBA 6, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): O=C(N[C@@H](CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: KYDFMNLSOYZOTR-XFCANUNOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using H3K4me2 peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 566.15, ALogP 6.74, HBA 3, HBD 3, PSA 70.23, QED 0.16
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)COc3ccc(C(=O)O)cc3)ccc21
InChIKey: ZEBPEUMIMQCCQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at their previously determined Km values (CYP2C8: paclitaxel, 4 μM; CYP2C9: diclofenac, 5 μM; CYP3A4: midazolam, 0.5 μM). Incubations contained 0.1 mg/mL human liver microsomes, 3 mM MgCl2, probe substrate and various concentrations of inhibitor (12-point IC50 curve) in 100 mM potassium phosphate buffer (pH 7.4). Concentrations of organic solvents were kept to <1% (v/v). All incubations were pre-incubated at 37° C. for 5 minutes prior to addition of 1 mM NADPH (final concentration). Incubations were stopped after 5 (CYP3A4) or 15 minutes (CYP2C8 and CYP2C9) with one volume (v/v) of ice-cold acetonitrile containing 0.1 μM tolbutamide as an internal standard. All samples were vortexed and centrifuged prior to LC-MS/MS analysis.
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 5, HBA 3, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)COc3ccc(C(=O)O)cc3)ccc21
InChIKey: UKOIJXMXVPKISB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at their previously determined Km values (CYP2C8: paclitaxel, 4 μM; CYP2C9: diclofenac, 5 μM; CYP3A4: midazolam, 0.5 μM). Incubations contained 0.1 mg/mL human liver microsomes, 3 mM MgCl2, probe substrate and various concentrations of inhibitor (12-point IC50 curve) in 100 mM potassium phosphate buffer (pH 7.4). Concentrations of organic solvents were kept to <1% (v/v). All incubations were pre-incubated at 37° C. for 5 minutes prior to addition of 1 mM NADPH (final concentration). Incubations were stopped after 5 (CYP3A4) or 15 minutes (CYP2C8 and CYP2C9) with one volume (v/v) of ice-cold acetonitrile containing 0.1 μM tolbutamide as an internal standard. All samples were vortexed and centrifuged prior to LC-MS/MS analysis.
Measurement: IC50 = 1685 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.47, ALogP 4.85, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2C
InChIKey: BPVJQFHJSHSVCL-SDXDJHTJSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 329.38, ALogP 1.74, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: XMQBOAWMBGORTI-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc21
InChIKey: BHTGILRQQGLDTH-JXAWBTAJSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 333.34, ALogP 1.57, HBA 4, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: SIBLIOXEJPMNIR-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: YFJSMGRSYXMILP-JXAWBTAJSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 349.8, ALogP 2.08, HBA 4, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: KTVOFKWADZCVBB-JXAWBTAJSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 394.25, ALogP 2.19, HBA 4, HBD 1, PSA 92.83, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1
InChIKey: UHYFAOQEGGHJEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc([N+](=O)[O-])ccc21
InChIKey: YUTOWHVJOWFFPO-VKAVYKQESA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 360.35, ALogP 1.34, HBA 6, HBD 1, PSA 135.97, QED 0.65
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C=C1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: RGKMKULXFZOUPF-XRGYSQAUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TC-PTP expressed in Escherichia coli TB1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.72, ALogP 7.53, HBA 3, HBD 0, PSA 43.37, QED 0.29
Compound (SMILES): CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC6(OCCO6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1
InChIKey: SXYLITRDEAEYTJ-GJZVSPAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 484.77, ALogP 7.52, HBA 3, HBD 1, PSA 38.69, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: MHXXAZLCVMJKPJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.51, ALogP 4.97, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: FZIZRJKMCCBMMF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.53, ALogP 4.98, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1-c1ccccc1
InChIKey: FQQHMRSWVZMRCH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 416.5, ALogP 5.1, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccc(F)c(F)c1
InChIKey: OXHJAOYNMMSIPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 434.49, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1C(=O)NCCCF)c1ccc(Cl)cc1
InChIKey: PLURIBOHSAYLHF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 402.9, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIKey: ORTPWEWMSRZRJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 370.88, ALogP 4.17, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
InChIKey: IOMMMLWIABWRKL-WUTDNEBXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 495.03, ALogP 4.32, HBA 6, HBD 1, PSA 83.36, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR DEL19 mutant in human HCC827 cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(O)c2ncccc12
InChIKey: YKHNNZLMYRHIDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) after 24 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 4.46, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1
InChIKey: NYKBXXGHEMXSBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 4.97, HBA 3, HBD 2, PSA 62.22, QED 0.46