lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Q9UKL0
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): CCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JSFJXSNCKVYOFU-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 288.4, ALogP 1.46, HBA 3, HBD 3, PSA 82.21, QED 0.55
Compound (SMILES): CCCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FYTBVLIGDQBFNW-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 302.42, ALogP 1.85, HBA 3, HBD 3, PSA 82.21, QED 0.53
Compound (SMILES): CC(C)CCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: DAAFXAHUQKNNDJ-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 316.45, ALogP 2.1, HBA 3, HBD 3, PSA 82.21, QED 0.53
Compound (SMILES): CC(C)CCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UYVNCPCYAVLYAL-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 330.48, ALogP 2.49, HBA 3, HBD 3, PSA 82.21, QED 0.51
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2CCCc2ccccc2)cc1
InChIKey: OHCKIXZJNDFVRE-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.49, ALogP 2.68, HBA 3, HBD 3, PSA 82.21, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=N)N)n2)cc1
InChIKey: BCOGOUCOQHACIR-KRWDZBQOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SphK1 expressed in baculovirus infected sf9 cells using D-erythro-sphingosine as substrate after 20 mins in presence of gamma-[32P]ATP by autoradiography based TLC analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.49, ALogP 4.28, HBA 4, HBD 2, PSA 92.03, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3[C@@H](O)CCN3C(=N)N)n2)cc1
InChIKey: FBUHDZVQHMKZOF-ROUUACIJSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 385.51, ALogP 3.64, HBA 5, HBD 3, PSA 112.26, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3C(=N)N)n2)cc1
InChIKey: RPXDYOPZSHQFRH-MSOLQXFVSA-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 385.51, ALogP 3.64, HBA 5, HBD 3, PSA 112.26, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(-c2noc(CNC(=N)N)n2)cc1
InChIKey: SBESOFKFRYOYDT-UHFFFAOYSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 329.45, ALogP 3.62, HBA 4, HBD 3, PSA 100.82, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(-c2noc(CN(C)C(=N)N)n2)cc1
InChIKey: VQVDQACAWUBDFK-UHFFFAOYSA-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 343.48, ALogP 3.96, HBA 4, HBD 2, PSA 92.03, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@H](C)NC(=N)N)n2)cc1
InChIKey: JMLBINSBCDQELR-AWEZNQCLSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 343.48, ALogP 4.18, HBA 4, HBD 3, PSA 100.82, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3CCN(C(=N)N)C3)n2)cc1
InChIKey: KFPMVEVECIUXJY-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 4.32, HBA 4, HBD 2, PSA 92.03, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(-c2nc([C@@H]3CCCN3C(=N)N)no2)cc1
InChIKey: AIACWRPHUJSNPE-SFHVURJKSA-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): CCCCCCCCc1ccc(-c2noc(C3(NC(=N)N)CC3)n2)cc1
InChIKey: MNPFHBQJOUHLFX-UHFFFAOYSA-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 355.49, ALogP 4.11, HBA 4, HBD 3, PSA 100.82, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(-c2noc(C3CN(C(=N)N)C3)n2)cc1
InChIKey: LQDHLBQHGIAEFO-UHFFFAOYSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 355.49, ALogP 3.93, HBA 4, HBD 2, PSA 92.03, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(-c2noc(C[C@@H]3CCCN3C(=N)N)n2)cc1
InChIKey: XYEFLMJWAKFSAI-IBGZPJMESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SPHK1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using D-erythro-sphingosine as substrate incubated for 20 mins in presence of gamma-[32P]ATP by liquid scintillation counting method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 383.54, ALogP 4.54, HBA 4, HBD 2, PSA 92.03, QED 0.36
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H](NC(=N)N)C(C)C)n2)cc1
InChIKey: FGVXUKQOAQVKLI-SFHVURJKSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 371.53, ALogP 4.82, HBA 4, HBD 3, PSA 100.82, QED 0.3
Compound (SMILES): Cc1c(Cl)cccc1NC1=NCC(C)C1
InChIKey: SYOOJOVNBSZWPF-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: I1 Receptor Binding Assay: Binding assays were performed at 37° C. using [125I]LNP 911 as radioligand following the general procedure described but adapted to washed whole platelets (Greney, H.; Urosevic, D.; Schann, S.; Dupuy, L.; Bruban, V.; Ehrhardt, J,-D.; Bousquet, P.; Dontenwill, M. [125I]2-(2-Chloro-4-iodo-phenylamino)-5-methyl-pyrroline (LNP911), a High-Affinity Radioligand Selective for I1 Imidazoline Receptors. Mol. Pharmacol. 2002, 62, 181-191).Incubation was initiated through the addition of 900 to 950 ul of platelet suspension at a concentration of 500000/ul in a final volume of 1 ml Tyrode albumin and was performed at 37° C. for 5 min (equilibrium conditions). The competitive assays were conducted using a single concentration of radioligand (50 uM, 200 000 cpm), in the presence of increasing concentrations of suitable non-labelled ligand. Non-specific binding was determined by the binding of [125I]LNP 911 in the presence of 100 nM of non-labelled LNP 911 and represented about 10% of total radioactivity when 50 uM of [125I]LNP 911 were used. The reaction was halted by rapid vacuum filtration through GF/C fibre glass filters followed by five rapid washings of the filters with 3 ml of ice-cold Tyrode (137 nM NaCl, 2.7 nM KCl, 12 nM NaHCO3, 0.36 nM NaH2PO4, pH 7.35). Radioactivity was measured using a gamma counter (Wallac 1410).
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 222.72, ALogP 3.5, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: NRAFVOCZEXVTPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 350.46, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): Cc1cn(-c2nccc(CCNCCCc3cccc(F)c3)n2)cn1
InChIKey: IVFSSMAPRHQSMG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 339.42, ALogP 2.87, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Fc1cccc(CCNCc2ccnc(-n3ccnc3)n2)c1
InChIKey: KYYLMFONOWWMQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 297.34, ALogP 2.13, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): c1cncc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: XOWPXRYZDHLBEA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 308.39, ALogP 1.82, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): Fc1cccc(CCNCCc2cncc(-n3ccnc3)c2)c1
InChIKey: LEVZIEJQXWLCQG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.38, ALogP 2.78, HBA 4, HBD 1, PSA 42.74, QED 0.68
Compound (SMILES): Fc1cccc(CCCNCCc2ccnc(-n3ccnn3)n2)c1
InChIKey: AXCMXABZDWCAMU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 326.38, ALogP 1.96, 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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
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), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 32 nM (pChEMBL 7.5)
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), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 56 nM (pChEMBL 7.25)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 322.41, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): NCc1ccc(Oc2ccc3c(c2)B(O)OC3)c(F)c1
InChIKey: TUWUQFIFQVYZSK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-tagged ROCK2 (5 to 554 residues) (unknown origin) using S6-peptide as substrate preincubated for 15 mins followed by 33P-ATP addition and measured after 120 mins by scintillation counter analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 273.07
Compound (SMILES): NCc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1
InChIKey: ZBLBFNKPCNPVLW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-tagged ROCK2 (5 to 554 residues) (unknown origin) using S6-peptide as substrate preincubated for 15 mins followed by 33P-ATP addition and measured after 120 mins by scintillation counter analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 289.53
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3c(F)cccc3Cl)nnc12
InChIKey: BXKLAYQKTVKJCY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: In Vitro Assay PDE10A: Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the rPDE10A protein was purified by metal chelate chromatography on Ni-sepharose 6FF. Tested compounds were dissolved and diluted in 100% DMSO to a concentration 100 fold of the final concentration in the assay. Compound dilutions (0.4 μl) were added in 384 well plates to 20 μl of incubation buffer (50 mM Tris pH 7.8, 8.3 mM MgCl2, 1.7 mM EGTA). 10 μl of rPDE10A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 60 nM cAMP and 0.008 μCi 3H-cAMP. The reaction was incubated for 60 minutes at room temperature. After incubation, the reaction was stopped with 20 μl of stop solution consisting of 17.8 mg/ml PDE SPA (scintillation proximity assay) beads. After sedimentation of the beads during 30 minutes the radioactivity was measured in a Perkin Elmer Topcount scintillation counter and results were expressed as cpm. For blanc values the enzyme was omitted from the reaction and replaced by incubation buffer. Control values were obtained by addition of a final concentration of 1% DMSO instead of compound. A best fit curve is fitted by a minimum sum of squares method to the plot of % of control value subtracted with blanc value versus compound concentration and the half maximal inhibitory concentration (IC50) value is derived from this curve.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.87, ALogP 3.88, HBA 6, HBD 0, PSA 55.55, QED 0.51
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCNCC3)c2n1
InChIKey: IUPLKUVOUGTMRW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.48, ALogP 2.05, HBA 7, HBD 3, PSA 110.85, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(OC[C@H]3CCCNC3)n2)cn1
InChIKey: FDZBZSBLRVVIGJ-AWEZNQCLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
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: Inhibition of recombinant SK1 (unknown origin) expressed in Sf9 cells assessed as [33P]S1P formation using D-erythro sphingosine as substrate and gamma[33P]ATP by liquid scintillation counting
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCNCC2)CC1
InChIKey: RUCWXMRMXGLFKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES buffer pH8, 0.1% Triton X-100, to obtain a standard solution with 2.5 units of enzyme activity/ml. 100 μL of a 0.3 mM 5,5-dithiobis(2-nitrobenzoic acid) (DTNB) solution in a pH 7.4 phosphate buffer are introduced into a 96-well plate, followed by 50 μL of compound to be tested in solution in DMSO and 50 μL of enzyme solution. After 5 min of preincubation, the reaction is initiated by injecting 50 μL of 10 mM acetylthiocholine iodide solution. Hydrolysis of the acetylthiocholine is followed by the formation of the anion 5-thio-2-nitrobenzoate, produced by the reaction of the DTNB with the thiocholine released by the enzymatic hydrolysis of the acetylthiocholine, by means of a microplate reader (TECAN Infinite M200, Lyon, France) at a wavelength of 412 nm per minute for 10 minutes. Donepezil is used as a reference product.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 393.96, ALogP 3.61, HBA 5, HBD 2, PSA 67.59, QED 0.55
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 human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
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: Inhibition of recombinant human SphK2 expressed in baculovirus infected sf9 cells using D-erythro-sphingosine as substrate after 20 mins in presence of gamma-[32P]ATP by autoradiography based TLC analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.49, ALogP 4.28, HBA 4, HBD 2, PSA 92.03, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3[C@@H](O)CCN3C(=N)N)n2)cc1
InChIKey: FBUHDZVQHMKZOF-ROUUACIJSA-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 385.51, ALogP 3.64, HBA 5, HBD 3, PSA 112.26, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3C(=N)N)n2)cc1
InChIKey: RPXDYOPZSHQFRH-MSOLQXFVSA-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 385.51, ALogP 3.64, HBA 5, HBD 3, PSA 112.26, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(-c2noc(CNC(=N)N)n2)cc1
InChIKey: SBESOFKFRYOYDT-UHFFFAOYSA-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 329.45, ALogP 3.62, HBA 4, HBD 3, PSA 100.82, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(-c2noc(CN(C)C(=N)N)n2)cc1
InChIKey: VQVDQACAWUBDFK-UHFFFAOYSA-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 343.48, ALogP 3.96, HBA 4, HBD 2, PSA 92.03, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@H](C)NC(=N)N)n2)cc1
InChIKey: JMLBINSBCDQELR-AWEZNQCLSA-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 343.48, ALogP 4.18, HBA 4, HBD 3, PSA 100.82, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3CCN(C(=N)N)C3)n2)cc1
InChIKey: KFPMVEVECIUXJY-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 4.32, HBA 4, HBD 2, PSA 92.03, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(-c2nc([C@@H]3CCCN3C(=N)N)no2)cc1
InChIKey: AIACWRPHUJSNPE-SFHVURJKSA-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 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc(-c2noc(C3(NC(=N)N)CC3)n2)cc1
InChIKey: MNPFHBQJOUHLFX-UHFFFAOYSA-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 355.49, ALogP 4.11, HBA 4, HBD 3, PSA 100.82, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(-c2noc(C3CN(C(=N)N)C3)n2)cc1
InChIKey: LQDHLBQHGIAEFO-UHFFFAOYSA-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 3.93, HBA 4, HBD 2, PSA 92.03, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(-c2noc(C[C@@H]3CCCN3C(=N)N)n2)cc1
InChIKey: XYEFLMJWAKFSAI-IBGZPJMESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant SPHK2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using D-erythro-sphingosine as substrate incubated for 20 mins in presence of gamma-[32P]ATP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 4.54, HBA 4, HBD 2, PSA 92.03, QED 0.36
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H](NC(=N)N)C(C)C)n2)cc1
InChIKey: FGVXUKQOAQVKLI-SFHVURJKSA-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 371.53, ALogP 4.82, HBA 4, HBD 3, PSA 100.82, QED 0.3
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: NRAFVOCZEXVTPY-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 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 350.46, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): Cc1cn(-c2nccc(CCNCCCc3cccc(F)c3)n2)cn1
InChIKey: IVFSSMAPRHQSMG-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 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.42, ALogP 2.87, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): c1cncc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: XOWPXRYZDHLBEA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Program (PDSP) at UNC-Chapel Hill.
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.41, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.58