lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](CN)CC2)n1
InChIKey: AGYRCBTVZCTMOP-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 354.5, ALogP 3.68, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(Nc2ccc(N)cc2)n1
InChIKey: OIVLGMGZZCFPCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.43, ALogP 4.08, HBA 6, HBD 3, PSA 88.75, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ccc(F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: OYQORZDLJYKSEI-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.46, ALogP 4.21, HBA 5, HBD 3, PSA 70.07, QED 0.65
Compound (SMILES): CCCCNc1nccc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: TWOVQCHDPBWOKT-HAQNSBGRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.37, ALogP 2.4, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): CCCCNc1ncc(-c2ccc(F)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: HTOALBYXWRQRAR-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.45, ALogP 3.61, HBA 6, HBD 3, PSA 82.96, QED 0.66
Compound (SMILES): CCCCNc1ncc(-c2ccc(N3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: YVAPXKWBCBCTDS-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 439.61, ALogP 3.22, HBA 8, HBD 3, PSA 89.44, QED 0.54
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XYSYRHAUHUPOHK-MEMLXQNLSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.64, ALogP 3.21, HBA 8, HBD 3, PSA 89.44, QED 0.5
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: HSYSSKFCQHXOBP-MXVIHJGJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase phosphorylation in human 697 B-ALL cells after 1 hr by Western blot analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2ncccc2CN2CCOCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FKDZRIQJGKWTDB-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC2CCNCC2)n1
InChIKey: ARSCEEUSPNVXQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 3089 nM (pChEMBL 5.510000228881836)
Descriptors: MW 326.45, ALogP 2.91, HBA 6, HBD 3, PSA 74.76, QED 0.68
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C
InChIKey: SVFNENPBKANKCW-ABJLESROSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC
InChIKey: HYPUCEMBDNDVQU-ABJLESROSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: FMWVEUQSXVRCFQ-HXQMXDEDSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: JILXNVFTERDRCZ-FDPAFNIFSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: UYNIYVDORHVSTA-CDJZJNNCSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIKey: FONJWGKYSXVPEY-MBJXGIAVSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C
InChIKey: UFOZVEWEFIWWML-ABJLESROSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC
InChIKey: WJEBDIQNCFVULI-ABJLESROSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: XDLCONKAGDFVRD-HXQMXDEDSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: PEHMSVFCQGHWGR-FDPAFNIFSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)C1=O
InChIKey: WKPUUXOBZGVMCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 392.5, ALogP 3.7, HBA 4, HBD 0, PSA 48.91, QED 0.8
Compound (SMILES): O=C1C[C@@H](O)CN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: VQHKVYFDAVBUHF-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 393.49, ALogP 2.92, HBA 5, HBD 1, PSA 65.9, QED 0.87
Compound (SMILES): CC1CCC(=O)N1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: HBFIZPMIQSYORR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.52, ALogP 4.34, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C1CCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: BBYWUDQSMGGJAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 363.46, ALogP 3.56, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C1CCCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: YEIQCMOYDGMRQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.52, ALogP 4.34, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCCC2)CC3)nc1
InChIKey: WRENFFHFOGZEJN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 391.52, ALogP 4.34, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CCN(C)C(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: QAGCAOBMUHNBAU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 379.5, ALogP 3.92, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CC(C)NC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: VZKZGBJWQULREW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 379.5, ALogP 3.97, HBA 4, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: AMMZAZWORXPJTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 351.45, ALogP 3.79, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: WHVIDDBOZMFAKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 336.44, ALogP 4.03, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIKey: VPBNCIYYRAHDEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.46, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nn1
InChIKey: VBSPBTHOEWKBCA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.44, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: UWGBZSHVFYGVFE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.45, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: ZKLYQVGQKCJXRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.48, ALogP 3.58, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCCC2)CC3)nc1
InChIKey: NNOXITASPLLHMA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 365.48, ALogP 3.58, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): Cc1nnc(-c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)o1
InChIKey: FAIJKKWPAFUWJG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 376.46, ALogP 4.19, HBA 6, HBD 0, PSA 64.28, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: LMPFZGCXCSCBKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 389.5, ALogP 5.1, HBA 5, HBD 0, PSA 51.39, QED 0.62
Compound (SMILES): O=C(N1CCOCC1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIKey: OUOODRHJKJOHAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 413.56, ALogP 2.94, HBA 4, HBD 0, PSA 45.25, QED 0.76
Compound (SMILES): c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: RXJJBIFHNJJGBV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 294.4, ALogP 3.83, HBA 3, HBD 0, PSA 25.36, QED 0.86
Compound (SMILES): Cc1nc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)ccc1C#N
InChIKey: OKLSHSUVFJAFAO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 333.44, ALogP 4.01, HBA 4, HBD 0, PSA 49.15, QED 0.85
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: GGCWRDSZXATELN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.42, ALogP 2.93, HBA 4, HBD 1, PSA 68.45, QED 0.93
Compound (SMILES): O=C(c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1)N1CCCC1
InChIKey: VYCUEPAPTLTQNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 391.52, ALogP 4.06, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C
InChIKey: KYLWZCUDPFOGBG-PWBNMAIFSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of factor13a (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 658.79, ALogP 3.02, HBA 9, HBD 3, PSA 169.44, QED 0.13
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC/C=C/S(C)(=O)=O)NC(=O)OCc1ccccc1
InChIKey: IJUIDQWNEGTWHT-IIPRVFRDSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human TGase1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 693.82, ALogP 1.07, HBA 10, HBD 4, PSA 220.37, QED 0.16
Compound (SMILES): CCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: NMBWGLSRJFOPPP-UJFCFYEWSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of factor13a (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 687.79, ALogP 1.63, HBA 10, HBD 4, PSA 212.53, QED 0.09
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccccc1
InChIKey: PBNKEANYJCQEQI-KAMYIIQDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 2.63, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): NCCOCCOCCO
InChIKey: ASDQMECUMYIVBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 149.19, ALogP -1.03, HBA 4, HBD 2, PSA 64.71, QED 0.45
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: LZUJDIWVWSRLRQ-UYRXBGFRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.48, ALogP 1.72, HBA 9, HBD 3, PSA 125.66, QED 0.35
Compound (SMILES): NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 498.54, ALogP 1.74, HBA 10, HBD 3, PSA 134.89, QED 0.26
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccccc3)C(=O)N2)cc1
InChIKey: CQNULDWOIXHYFM-SILNSSARSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2, HBA 7, HBD 3, PSA 107.2, QED 0.39
Compound (SMILES): COc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl
InChIKey: DAVYHKLARDYXER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 422.53, ALogP 2.91, HBA 8, HBD 0, PSA 68.54, QED 0.64
Compound (SMILES): COc1cccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c1.Cl
InChIKey: MUCLAFMRBLXCTJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 422.53, ALogP 2.91, HBA 8, HBD 0, PSA 68.54, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C#N)n(C3CCOCC3)c2n1.Cl
InChIKey: PLQJVYWMQUWJLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.52, ALogP 2.78, HBA 8, HBD 0, PSA 83.1, QED 0.65
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3F)n(C3CCOCC3)c2n1.Cl
InChIKey: OITKIKUZGKXKPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 410.5, ALogP 3.04, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C3CC3)n(C3CCOCC3)c2n1.Cl
InChIKey: RAQAHHFDIQYSQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.57, ALogP 3.78, HBA 7, HBD 0, PSA 59.31, QED 0.63
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C)n(C3CCOCC3)c2n1.Cl
InChIKey: BTSFJHJCROCBRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 406.53, ALogP 3.21, HBA 7, HBD 0, PSA 59.31, QED 0.67
Compound (SMILES): CCc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl
InChIKey: WBFYZMXEXKRUJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.56, ALogP 3.47, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c(C)c1.Cl
InChIKey: LYQAMNVBFGVZHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.56, ALogP 3.22, HBA 8, HBD 0, PSA 68.54, QED 0.62
Compound (SMILES): COCCn1c(-c2ccccc2Cl)nc2c(N3CCN(CCF)CC3)nc(C)nc21.Cl
InChIKey: NYKCRWUWELTRCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.93, ALogP 3.19, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): COCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C(C)=O)CC3)nc(C)nc21.Cl
InChIKey: FZXBQRPZKNXVPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.92, ALogP 2.77, HBA 7, HBD 0, PSA 76.38, QED 0.62
Compound (SMILES): COCCn1c(-c2ccccc2Cl)nc2c(N3CCN4C(=O)CCC4C3)nc(C)nc21.Cl
InChIKey: VFPBKXHEWQRLLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 440.94, ALogP 2.91, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): CC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21.Cl
InChIKey: KXJQYOSPCQSRHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.94, ALogP 2.34, HBA 7, HBD 1, PSA 79.18, QED 0.67
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1.Cl
InChIKey: JCQUZKSREGZWPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.98, ALogP 2.83, HBA 7, HBD 0, PSA 70.39, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCS(C)(=O)=O)c2n1.Cl
InChIKey: OXWWPTWKQHSVRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at CB1 receptor in rat cerebellar homogenates assessed as inhibition of CP-55,940-stimulated [35S]GTPgamma binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 2.25, HBA 8, HBD 0, PSA 84.22, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CC3)c2n1.Cl
InChIKey: ZHJDVSWMPWHWLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 382.9, ALogP 3.54, HBA 6, HBD 0, PSA 50.08, QED 0.69
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1.Cl
InChIKey: AKHXNMQKPWCTAS-RSAXXLAASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1.Cl
InChIKey: AKHXNMQKPWCTAS-XFULWGLBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CC2CCOCC2)CC1.Cl
InChIKey: AGOHXRYBJHVPSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.01, ALogP 4.02, HBA 7, HBD 0, PSA 59.31, QED 0.58
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1.Cl
InChIKey: UBHKKVDJYFNWRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at CB1 receptor in rat cerebellar homogenates assessed as inhibition of CP-55,940-stimulated [35S]GTPgamma binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3cccc(Cl)c3)n(C3CCOCC3)c2n1.Cl
InChIKey: PWZQLOWRZBRISH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C(F)(F)F)n(C3CCOCC3)c2n1.Cl
InChIKey: RKBMMCQSHOXMNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 460.5, ALogP 3.92, HBA 7, HBD 0, PSA 59.31, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3cccc(C(F)(F)F)c3)n(C3CCOCC3)c2n1.Cl
InChIKey: KZFFLBJACHMOJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 460.5, ALogP 3.92, HBA 7, HBD 0, PSA 59.31, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C)CC1.Cl
InChIKey: VIOVMOGXVLOXHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.89, ALogP 3.13, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CCN1CCN(c2nc(C)nc3[nH]c(-c4ccccc4Cl)nc23)CC1.Cl
InChIKey: ZLYKETWUOTZDCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 356.86, ALogP 3.12, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCO)c2n1.Cl
InChIKey: UZNXMVQPAPAVBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.89, ALogP 2.2, HBA 7, HBD 1, PSA 70.31, QED 0.74
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCOC)CC1.Cl
InChIKey: XWYYGTIRKGCPQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 414.94, ALogP 3.24, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIKey: SVFNENPBKANKCW-VQHOHFBQSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIKey: HYPUCEMBDNDVQU-VQHOHFBQSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIKey: FMWVEUQSXVRCFQ-NRCRZUOTSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: UYNIYVDORHVSTA-QMCAAQAGSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIKey: JILXNVFTERDRCZ-ABNLYDASSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIKey: FONJWGKYSXVPEY-RKQHYHRCSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIKey: UFOZVEWEFIWWML-VQHOHFBQSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIKey: WJEBDIQNCFVULI-VQHOHFBQSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIKey: XDLCONKAGDFVRD-NRCRZUOTSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIKey: PEHMSVFCQGHWGR-ABNLYDASSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): O=C(Oc1cccc(F)c1OC(=O)c1cccc(O)c1)c1cccc(O)c1
InChIKey: FRSWCCBXIHFKKY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of the Glucose Transporter (GLUT1, SLC2A1) as assessed by a FRET based flow cytometry assay using a genetically-encoded biosensor for measuring free glucose (FLII12Pglu-700uDelta6)  in HEK293 JumpIN TRex SLC2A1 WT-OE cells (PubChem AID: 1794830)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.32, ALogP 3.68, HBA 6, HBD 2, PSA 93.06, QED 0.54
Compound (SMILES): CCCCc1nn(C)c(=O)n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: GCUZGBPAUBUGNP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to AT2 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 1.94, HBA 8, HBD 1, PSA 99.21, QED 0.53
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1
InChIKey: KXSAIQPPGSSNKX-ZETCQYMHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat Cav2.2-mediated calcium flux expressed in HEK cells at 0.07 Hz by whole-cell patch-clamp assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 278.72, ALogP 0.27, HBA 4, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2ccccc2O1
InChIKey: SVLBKQPJVBGOSG-ZETCQYMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 244.27, ALogP -0.38, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): NS(=O)(=O)NC[C@@H]1COc2ccccc2O1
InChIKey: SVLBKQPJVBGOSG-SSDOTTSWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 244.27, ALogP -0.38, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): CN(CC1COc2ccccc2O1)S(N)(=O)=O
InChIKey: FEUJTRVAHXWCMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 258.3, ALogP -0.04, HBA 4, HBD 1, PSA 81.86, QED 0.82
Compound (SMILES): NS(=O)(=O)NCCC1COc2ccccc2O1
InChIKey: KOIBZGDPALPBOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.3, ALogP 0.01, HBA 4, HBD 2, PSA 90.65, QED 0.8
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2ccc(Cl)cc2O1
InChIKey: IJGYUXMDVGXAOM-ZETCQYMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 278.72, ALogP 0.27, HBA 4, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2cccc(Cl)c2O1
InChIKey: YPXXBCYLECEYEM-LURJTMIESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 278.72, ALogP 0.27, HBA 4, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2c(F)cccc2O1
InChIKey: RDLIVDNGDXDOKJ-LURJTMIESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 262.26, ALogP -0.24, HBA 4, HBD 2, PSA 90.65, QED 0.79
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2cc(F)ccc2O1
InChIKey: VVGPJZMGSNMHTC-ZETCQYMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 262.26, ALogP -0.24, HBA 4, HBD 2, PSA 90.65, QED 0.79
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2cc(Br)ccc2O1
InChIKey: JDFCCHSFICTNKY-ZETCQYMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 323.17, ALogP 0.38, HBA 4, HBD 2, PSA 90.65, QED 0.84
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2cc(Cl)c(Cl)cc2O1
InChIKey: OKIYLRKHAKRWAL-YFKPBYRVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.16, ALogP 0.93, HBA 4, HBD 2, PSA 90.65, QED 0.87
Compound (SMILES): Cc1ccc2c(c1)O[C@@H](CNS(N)(=O)=O)CO2
InChIKey: DCJVBUHDDGVKHJ-QMMMGPOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 258.3, ALogP -0.07, HBA 4, HBD 2, PSA 90.65, QED 0.79
Compound (SMILES): NS(=O)(=O)NCC1COc2ccccc2OC1
InChIKey: YXPDUQAPPACYDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 258.3, ALogP -0.13, HBA 4, HBD 2, PSA 90.65, QED 0.79
Compound (SMILES): Cn1c(NCC(=O)c2ccc(F)cc2)nc(-c2ccncc2)cc1=O
InChIKey: HISQZUJBDIFUKI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.34, ALogP 2.28, HBA 6, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): Cn1c(NCC(=O)c2cccc(Cl)c2)nc(-c2ccncc2)cc1=O
InChIKey: YWQQTRBSEGVZCX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.8, ALogP 2.79, HBA 6, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)CNc2nc(-c3ccncc3)cc(=O)n2C)c1
InChIKey: CDAHDZOBLSRLJM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 334.38, ALogP 2.45, HBA 6, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): Cn1c(NCC(=O)c2cccc(C#N)c2)nc(-c2ccncc2)cc1=O
InChIKey: ZQDSZRQZASMIJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 345.36, ALogP 2.01, HBA 7, HBD 1, PSA 100.67, QED 0.71
Compound (SMILES): Cc1nc(-c2ccncc2)cc(=O)[nH]1
InChIKey: JRTGCTYZQKROBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 187.2, ALogP 1.14, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CCCCc1nc(-c2ccncc2)cc(=O)[nH]1
InChIKey: XKFAKPKBVZBZRX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 229.28, ALogP 2.17, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC(C)c1nc(-c2ccncc2)cc(=O)[nH]1
InChIKey: JTCJGGGCNGPHSV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 215.26, ALogP 1.96, HBA 3, HBD 1, PSA 58.64, QED 0.83