lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(OC[C@H]3CCCNC3)n2)cn1
InChIKey: FDZBZSBLRVVIGJ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.45, ALogP 2.53, HBA 7, HBD 1, PSA 76.06, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@H]3CCCN3C(=N)N)n2)cc1
InChIKey: JUZGDDYZTNXXNG-GOSISDBHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=N)N)n2)cc1
InChIKey: BCOGOUCOQHACIR-KRWDZBQOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 355.49, ALogP 4.28, HBA 4, HBD 2, PSA 92.03, QED 0.4
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: NRAFVOCZEXVTPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 350.46, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): c1cncc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: XOWPXRYZDHLBEA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 308.39, ALogP 1.82, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): Fc1cccc(CCCNCc2ccnc(-n3ccnc3)n2)c1
InChIKey: MFPWDFATUAKLEA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 311.36, ALogP 2.52, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Fc1cccc(CCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: ZPTNPJCYGBTULC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 311.36, ALogP 2.18, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Fc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: GTABKUMYLUXCIH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.39, ALogP 2.57, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Clc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: VPDCBONBBAYCIG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.85, ALogP 3.08, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Fc1cccc(C2CC2CNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: GLFSJKKKONEYJI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.4, ALogP 2.74, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Fc1cccc(CCNCCNc2ccnc(-n3ccnc3)n2)c1
InChIKey: YCRYBRYYCUMKOD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 326.38, ALogP 2.05, HBA 6, HBD 2, PSA 67.66, QED 0.62
Compound (SMILES): Fc1cccc(CC2CC2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: CYEVFFVOLRMDHH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: OKFVAOMPCAHXHX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 322.41, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(OC[C@H]3CCCNC3)n2)cn1
InChIKey: FDZBZSBLRVVIGJ-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cell membranes after 2 hrs by cy3b-dofetilide-based fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 2.53, HBA 7, HBD 1, PSA 76.06, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@H]3CCCN3C(=N)N)n2)cc1
InChIKey: JUZGDDYZTNXXNG-GOSISDBHSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-LSDHHAIUSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: NRAFVOCZEXVTPY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 350.46, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): c1cncc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: XOWPXRYZDHLBEA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 308.39, ALogP 1.82, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): Fc1cccc(CCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: ZPTNPJCYGBTULC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 311.36, ALogP 2.18, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Fc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: GTABKUMYLUXCIH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 325.39, ALogP 2.57, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Clc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: VPDCBONBBAYCIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.85, ALogP 3.08, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Fc1cccc(C2CC2CNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: GLFSJKKKONEYJI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 337.4, ALogP 2.74, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Fc1cccc(CC2CC2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: CYEVFFVOLRMDHH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: OKFVAOMPCAHXHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 322.41, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: NRAFVOCZEXVTPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 350.46, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: OKFVAOMPCAHXHX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 322.41, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-LSDHHAIUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using H3K4Me1 peptide as substrate incubated for 60 min by peroxidase-coupled method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: OKFVAOMPCAHXHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.41, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-LSDHHAIUSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of human LSD2 using H3K4Me2 peptide as substrate incubated for 60 min by peroxidase-coupled method
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-LSDHHAIUSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)Cc1ccccc1
InChIKey: AFHADFMYZXZAEV-SFTDATJTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.47, ALogP 2.69, HBA 4, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)C1CCCCC1
InChIKey: MSOLNCSVZOTSMV-VQTJNVASSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.51, ALogP 2.99, HBA 4, HBD 3, PSA 89.15, QED 0.68
Compound (SMILES): CN1CCN(C(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(F)c4)cn32)[C@@H](c2ccccc2)C1
InChIKey: MZBVCDVHYWIHEK-LADGPHEKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 446.53, ALogP 3.48, HBA 4, HBD 1, PSA 57.58, QED 0.67
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(F)c4)cn32)C2CCCCC2)CC1
InChIKey: JGKMXEWZXLSBRF-LOSJGSFVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 495.64, ALogP 3.28, HBA 5, HBD 2, PSA 69.61, QED 0.62
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1
InChIKey: UKZRGBUTBINTPD-LOSJGSFVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Trans-Phosphorylation Assay: Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P gamma ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange Dowex resin; the resin then settles down to the bottom of the reaction plate by gravity. Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting. Reagents/Assay Conditions Dowex Resin Preparation 500 g of wet resin (SIGMA, custom prepared resin DOWEX 1.times.8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.1, ALogP 3.8, HBA 5, HBD 2, PSA 69.61, QED 0.59
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccc(F)c(F)c4)cn32)C2CCCCC2)CC1
InChIKey: HEMOXCULECZESD-WIOPSUGQSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 513.63, ALogP 3.42, HBA 5, HBD 2, PSA 69.61, QED 0.6
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cc(Cl)ccc4F)cn32)C2CCCCC2)CC1
InChIKey: ZDZIFKRLEZXCII-WIOPSUGQSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.09, ALogP 3.93, HBA 5, HBD 2, PSA 69.61, QED 0.57
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccnc(F)c4)cn32)C2CCCCC2)CC1
InChIKey: CSNVUBRZPKUAIT-XZOQPEGZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.63, ALogP 2.68, HBA 6, HBD 2, PSA 82.5, QED 0.58
Compound (SMILES): CN(C)C1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1
InChIKey: UVAKDTIXORBEOH-RRPNLBNLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.15, ALogP 4.57, HBA 5, HBD 2, PSA 69.61, QED 0.52
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C(C)(C)C)CC1
InChIKey: QUKALHWYSNHRNQ-JTHBVZDNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.06, ALogP 3.26, HBA 5, HBD 2, PSA 69.61, QED 0.66
Compound (SMILES): C[C@@H](CN1CCN(C)CC1)NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIKey: XZRBWOLVBSIUFJ-JXFKEZNVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.98, ALogP 2.24, HBA 5, HBD 2, PSA 69.61, QED 0.72
Compound (SMILES): Fc1ccc(Oc2nccc3occc23)c(F)c1
InChIKey: HGWAQHCIDNYZGS-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 HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 247.2, ALogP 3.9, HBA 3, HBD 0, PSA 35.26, QED 0.69
Compound (SMILES): Fc1ccc(Oc2nccc3[nH]ccc23)cc1
InChIKey: ISIATOZGACZZRA-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 HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 228.23, ALogP 3.49, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1cc2ncnc(Oc3ccc(F)cc3F)c2cc1OC
InChIKey: UVSNLHFJAUUNSA-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 HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.28, ALogP 3.72, HBA 5, HBD 0, PSA 53.47, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(F)cc3F)ncnc2c1
InChIKey: DKBGJIILYWWMRH-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 HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 288.25, ALogP 3.71, HBA 4, HBD 0, PSA 44.24, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: HTWDVQUHESBCJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 22690 nM (pChEMBL 4.639999866485596)
Descriptors: MW 389.04, ALogP 3.46, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): CCC(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: ZJEVOUZXTOSBOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 42310 nM (pChEMBL 4.369999885559082)
Descriptors: MW 403.07, ALogP 3.85, HBA 3, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: YHENMGCMMAPMDP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 515.29, ALogP 6.92, HBA 3, HBD 0, PSA 50.52, QED 0.24
Compound (SMILES): O=C(Sc1ccc(Br)cc1)c1cc2ccccc2oc1=O
InChIKey: JDFPLBHEZSYSDM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 22690 nM (pChEMBL 4.639999866485596)
Descriptors: MW 361.22, ALogP 4.49, HBA 4, HBD 0, PSA 47.28, QED 0.5
Compound (SMILES): O=C(SCc1ccco1)c1cc2ccccc2oc1=O
InChIKey: HXQDHFZVEJQXCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 39740 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.31, ALogP 3.46, HBA 5, HBD 0, PSA 60.42, QED 0.69
Compound (SMILES): O=C(Sc1ncccn1)c1cc2ccccc2oc1=O
InChIKey: DRZUHKSYROYCLS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 284.3, ALogP 2.52, HBA 6, HBD 0, PSA 73.06, QED 0.41
Compound (SMILES): CCCCSC(=O)c1cc2ccccc2oc1=O
InChIKey: YZAQDIUEJFLWHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 16010 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.33, ALogP 3.47, HBA 4, HBD 0, PSA 47.28, QED 0.63
Compound (SMILES): O=C(Sc1ccc(Br)cc1)c1cc2cc(Br)c(Br)cc2oc1=O
InChIKey: GCDFJVVAALXFRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 25180 nM (pChEMBL 4.599999904632568)
Descriptors: MW 519.01, ALogP 6.01, HBA 4, HBD 0, PSA 47.28, QED 0.31
Compound (SMILES): O=C(SCc1ccco1)c1cc2cc(Br)c(Br)cc2oc1=O
InChIKey: MCNKDIWLLBXTCD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 444.1, ALogP 4.98, HBA 5, HBD 0, PSA 60.42, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)NC2=C(C(=O)O)CCCC2)c(Cl)c1OC
InChIKey: NQANFDUULSLBMF-CSKARUKUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 365.81, ALogP 3.4, HBA 4, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): C/C(CC(=O)c1ccccc1)=N/n1cnc2c(c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)c1=N
InChIKey: PZZJEQYEPHFHAO-STIRGTNZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 603.5, ALogP 4.88, HBA 8, HBD 2, PSA 136.19, QED 0.2
Compound (SMILES): CC1=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=NC(c2ccccc2)=C1
InChIKey: WDRUXIHVCWZQCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 585.49, ALogP 5.71, HBA 7, HBD 1, PSA 105.41, QED 0.33
Compound (SMILES): O=C(NCCO)c1cccc(-c2cccc3c2OC(Cc2cccc(C(F)(F)F)c2)C3)c1
InChIKey: CDBGSOVIFIVWME-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 441.45, ALogP 4.64, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): Cc1c(Cc2cccc(C(F)(F)F)c2)oc2cccc(-c3cccc(C(=O)NCCO)c3)c12
InChIKey: BTHCSDWXYHKWNH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.46, ALogP 5.74, HBA 3, HBD 2, PSA 62.47, QED 0.39
Compound (SMILES): Cc1c(Cc2cccc(C(F)(F)F)c2)oc2c(-c3cccc(C(=O)NCCO)c3)cccc12
InChIKey: IIUUENDJRRCFCX-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.46, ALogP 5.74, HBA 3, HBD 2, PSA 62.47, QED 0.39
Compound (SMILES): NC(=O)CNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIKey: YEXFTFGLKGVAPD-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 468.5, ALogP 5.39, HBA 3, HBD 2, PSA 72.19, QED 0.4
Compound (SMILES): COCCNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIKey: YDYUQYHEVVOYDN-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 469.53, ALogP 6.55, HBA 3, HBD 1, PSA 38.33, QED 0.31
Compound (SMILES): Cc1nc(Nc2ccccc2)c2cc(C)oc2n1
InChIKey: HTNOBSCJRZGDSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 239.28, ALogP 3.58, HBA 4, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCC(=O)N(C)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: RUSICYIVUADRSX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 668.82, ALogP 4.5, HBA 9, HBD 2, PSA 119.98, QED 0.2
Compound (SMILES): Cn1c2c(O)cccc2c(=O)c2c3c(c4c(c21)C=CC(C)(C)O4)C=C(O)C(C)(C)O3
InChIKey: BJTMZDDORNSYCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 4.65, HBA 6, HBD 2, PSA 80.92, QED 0.53
Compound (SMILES): Cn1c2c(O)cccc2c(=O)c2c3occc3c3c(c21)C=CC(C)(C)O3
InChIKey: ODAXTUBDQMPXJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 4.33, HBA 5, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): COc1c(O)ccc2c(=O)c3c(O)cc4c(c3[nH]c12)C=CC(C)(C)O4
InChIKey: COUZVMMRGYONAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 339.35, ALogP 3.29, HBA 5, HBD 3, PSA 91.78, QED 0.59
Compound (SMILES): COc1cccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)c1
InChIKey: ZNPMPVBLJKHNSN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 364.38, ALogP 5.39, HBA 5, HBD 1, PSA 56.52, QED 0.51
Compound (SMILES): COc1cccc(F)c1-c1cccc2nc(N)oc12
InChIKey: ROWPQEPGMKPJNG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.25, ALogP 3.22, HBA 4, HBD 1, PSA 61.28, QED 0.77
Compound (SMILES): COc1cccc(F)c1-c1cccc2nc(Nc3ccccc3)oc12
InChIKey: XDOILUADECHLAS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.35, ALogP 5.39, HBA 4, HBD 1, PSA 47.29, QED 0.54
Compound (SMILES): COc1cccc(F)c1-c1cccc2nc(NC3CCCCC3)oc12
InChIKey: YMKXWFUPUHDFKL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.4, ALogP 5.39, HBA 4, HBD 1, PSA 47.29, QED 0.69
Compound (SMILES): COc1cccc(F)c1-c1cccc2nc(NC3CCOCC3)oc12
InChIKey: KVPIMMONOVKADW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 342.37, ALogP 4.23, HBA 5, HBD 1, PSA 56.52, QED 0.77
Compound (SMILES): COc1cccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)n1
InChIKey: LRHLPBFCDHGQOT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.36, ALogP 4.79, HBA 6, HBD 1, PSA 69.41, QED 0.55
Compound (SMILES): CCOc1cccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)c1
InChIKey: FMGZGKDQXIZQLF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 378.4, ALogP 5.78, HBA 5, HBD 1, PSA 56.52, QED 0.46
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(Cl)c(F)c1)CC2
InChIKey: SHKZBHDIBIPLRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.85, ALogP 3.36, HBA 4, HBD 2, PSA 70.15, QED 0.86
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(F)c(Cl)c1)CC2
InChIKey: HIKUZKHUGJNFDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 377.85, ALogP 3.36, HBA 4, HBD 2, PSA 70.15, QED 0.86
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: LSSWTKFACDPBRK-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.88, ALogP 2.89, HBA 5, HBD 3, PSA 90.38, QED 0.71
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(F)c(Cl)c1)[C@@H](C)O)CC2
InChIKey: YQFJDSNMHVPEBE-KZULUSFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.9, ALogP 3.28, HBA 5, HBD 3, PSA 90.38, QED 0.69
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(F)c(Cl)c1)[C@H](C)O)CC2
InChIKey: YQFJDSNMHVPEBE-KPZWWZAWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in DMSO in 3-fold serial dilutions at 100x final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 1 mM DTT, 0.005% Triton-X100, 5 nM ERK-2 enzyme, 6.25 uM S/T17 peptide substrate and 25 uM ATP (corresponding to the observed Km) for a total reaction volume of 25 uL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 421.9, ALogP 3.28, HBA 5, HBD 3, PSA 90.38, QED 0.69
Compound (SMILES): CC[C@H](O)[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIKey: CIDMHBYSVYEYNR-OALUTQOASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.93, ALogP 3.67, HBA 5, HBD 3, PSA 90.38, QED 0.64
Compound (SMILES): COC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIKey: PYCSGIDRFBKWKT-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.9, ALogP 3.54, HBA 5, HBD 2, PSA 79.38, QED 0.75
Compound (SMILES): COCCOC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIKey: KEGOKZYEYLOWSC-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 465.96, ALogP 3.56, HBA 6, HBD 2, PSA 88.61, QED 0.55
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CN)c1ccc(F)c(Cl)c1)CC2
InChIKey: OYQCTXJSPXUAFH-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in DMSO in 3-fold serial dilutions at 100x final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 1 mM DTT, 0.005% Triton-X100, 5 nM ERK-2 enzyme, 6.25 uM S/T17 peptide substrate and 25 uM ATP (corresponding to the observed Km) for a total reaction volume of 25 uL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 406.89, ALogP 2.86, HBA 5, HBD 3, PSA 96.17, QED 0.71
Compound (SMILES): CNC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIKey: CQQANIKFEZFTAB-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.92, ALogP 3.12, HBA 5, HBD 3, PSA 82.18, QED 0.67
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNCCO)c1ccc(F)c(Cl)c1)CC2
InChIKey: XMLADQRYVGCROP-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.95, ALogP 2.48, HBA 6, HBD 4, PSA 102.41, QED 0.46
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNS(C)(=O)=O)c1ccc(F)c(Cl)c1)CC2
InChIKey: VVFRSXHTWWXYBO-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.99, ALogP 2.45, HBA 6, HBD 3, PSA 116.32, QED 0.56
Compound (SMILES): COc1ccc2ncnc(Oc3ccc(F)cc3F)c2c1
InChIKey: VAFAKBSOVMYAIS-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 HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 288.25, ALogP 3.71, HBA 4, HBD 0, PSA 44.24, QED 0.74
Compound (SMILES): Fc1ccc(Oc2ncnc3ccccc23)c(F)c1
InChIKey: SELRFXWJVGLOCQ-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 HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 258.23, ALogP 3.7, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COc1cc2ccnc(Oc3ccc(F)cc3F)c2cc1OC
InChIKey: BUMGTYYOOSBBHW-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 HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.29, ALogP 4.32, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: UXQGJOGBIHMDHQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate after 30 mins
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 357.84, ALogP 4.08, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): Cc1nc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2n1-c1ccccc1
InChIKey: UJWYFXANGFZIAE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate after 30 mins
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 409.53, ALogP 5.43, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): O=C(Sc1ccc(Br)cc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: TTXGVRGMPBRJBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 20710 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.21, ALogP 4.4, HBA 6, HBD 0, PSA 90.42, QED 0.28
Compound (SMILES): O=C(SCc1ccco1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: KHERNNXSNWQEGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 48270 nM (pChEMBL 4.320000171661377)
Descriptors: MW 331.31, ALogP 3.37, HBA 7, HBD 0, PSA 103.56, QED 0.41