lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MPGWLSFOOKKDCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.59, ALogP 5.17, HBA 7, HBD 0, PSA 78.07, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccn4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SYTQVBJCLATNKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccncc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NQDZFOKVKVPDTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4cccnc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FAYOGIJNAUXBTF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC4(C)COC4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: ZEEYTCIVXHYJDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 498.59, ALogP 4, HBA 8, HBD 0, PSA 87.3, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@H](C)c4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: CCOCBFYPTBYLCA-HJPURHCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 510.52, ALogP 5.09, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(C3CSc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: BDPWCXFVWOLMFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.53, ALogP 4.69, HBA 8, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(C3(C)CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: PJNQFGKOVMHLON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.52, ALogP 4.7, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(ccc5ccccc45)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AMACJRIXBHCKJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 546.55, ALogP 5.68, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): COc1cc(-c2cn(C3CCc4cc(F)ccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: CBPJZDLIEBEKGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cc(F)cc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GDJGWHBXDHGOBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(ccc(Br)c4F)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: HXLYXVBIWJFTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 593.38, ALogP 5.43, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(C3CCc4ncccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NQFRXFCQVGSWCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 497.48, ALogP 3.93, HBA 8, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CCc4cccnc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SWABPIOJBAZFDP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 497.48, ALogP 3.93, HBA 8, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CC[C@@H]4CCCC[C@H]4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGXFNNLJOOPIOL-YRVHRZEMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 510.64, ALogP 5.37, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CNC(C)=O)NC(C)=O)C(N)=O
InChIKey: CGKZXZVHQUIWAS-UFYCRDLUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 543.69, ALogP -1.5, HBA 7, HBD 7, PSA 200.62, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: LYVMXHPJNVMUKZ-ACRUOGEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 528.72, ALogP 0.55, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: RSQPGYVFVKQVMV-UFYCRDLUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 514.69, ALogP 0.16, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: FQVDLWWQTFLNAS-FHWLQOOXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 500.67, ALogP -0.23, HBA 6, HBD 6, PSA 171.52, QED 0.12
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1csc2ccccc12)NC(C)=O)C(N)=O
InChIKey: ITYAAXUZHLYPAB-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by Dixon plot analysis in presence of beta-NAD
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 618.83, ALogP 1.82, HBA 7, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCc1ccccc1)NC(C)=O)C(N)=O
InChIKey: OZXDDGCCDMUGAC-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 576.76, ALogP 0.99, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
InChIKey: OUJMTYSEKPPLQM-KCHLEUMXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by Dixon plot analysis in presence of beta-NAD
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 612.8, ALogP 1.76, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(N)=O
InChIKey: LQDYKRVCSGDJJM-DTXPUJKBSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 638.84, ALogP 2.27, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CNC(C)=O)C(N)=O
InChIKey: PXAOMJUHRZSTKS-UFYCRDLUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 543.69, ALogP -1.5, HBA 7, HBD 7, PSA 200.62, QED 0.08
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: AKKQLMPWVUMKJQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.53, ALogP 3.59, HBA 6, HBD 2, PSA 87.22, QED 0.78
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cnccn4)c3[C@@H]2C1
InChIKey: VRSPGAKIMFTTJM-RISCZKNCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.38, ALogP 2.43, HBA 5, HBD 2, PSA 96.45, QED 0.88
Compound (SMILES): O=C1CCN2C(=O)c3cccc(NC(=O)Nc4cnccn4)c3C2C1
InChIKey: NLMVAZXUBGKOGT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.34, ALogP 1.98, HBA 5, HBD 2, PSA 104.29, QED 0.87
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1[C@@H]1C[C@H](O)CCN1C2=O
InChIKey: PFDVIMSWMQLRQB-MFKMUULPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.36, ALogP 1.77, HBA 5, HBD 3, PSA 107.45, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)OCCO4)n1
InChIKey: YTFLYBIUUKGWSA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 3.07, HBA 5, HBD 2, PSA 92.79, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)n1
InChIKey: KQAFBGACEQEEQY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.57, ALogP 4.5, HBA 5, HBD 2, PSA 74.33, QED 0.74
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cccc(C)n4)c3[C@@H]2C1
InChIKey: AADURANVKBMRSS-CJNGLKHVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2[C@@H]2C[C@H](O)CCN2C3=O)n1
InChIKey: WRGCIIZAMUATHO-DOMZBBRYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 352.39, ALogP 2.69, HBA 4, HBD 3, PSA 94.56, QED 0.77
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)OCCO4)nc2ccccc12
InChIKey: LJSYPHPOBXVOMW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 3.92, HBA 6, HBD 2, PSA 102.02, QED 0.61
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)nc2ccccc12
InChIKey: ILYPBAUFVJZCHE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.63, ALogP 5.35, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2[C@@H]2C[C@H](OC)CCN2C3=O)nc2ccccc12
InChIKey: MCDDSXAEWCHNQW-KUHUBIRLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.19, HBA 5, HBD 2, PSA 92.79, QED 0.64
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2[C@@H]2C[C@H](O)CCN2C3=O)nc2ccccc12
InChIKey: ITGLTDQKVCYKND-ACJLOTCBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.45, ALogP 3.54, HBA 5, HBD 3, PSA 103.79, QED 0.6
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccc2c1C1CC3(CCN1C2=O)OCCO3
InChIKey: SGLFNEQEJCBMII-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 3.07, HBA 5, HBD 2, PSA 92.79, QED 0.82
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ncccc4C)c3[C@@H]2C1
InChIKey: VZHXSJJDXKRQMN-CJNGLKHVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccc2c1[C@@H]1C[C@H](O)CCN1C2=O
InChIKey: HGUSGBLHYRXWQF-DOMZBBRYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 352.39, ALogP 2.69, HBA 4, HBD 3, PSA 94.56, QED 0.77
Compound (SMILES): Cn1ccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)n1
InChIKey: RWFQRMJMRKWFGI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 3.53, HBA 6, HBD 2, PSA 79.26, QED 0.78
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccn(C)n4)c3[C@@H]2C1
InChIKey: JIJPYLYVOQUHBD-RISCZKNCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 2.37, HBA 5, HBD 2, PSA 88.49, QED 0.88
Compound (SMILES): Cc1cnc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)cn1
InChIKey: YPYJVFNIAPNHKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.56, ALogP 3.9, HBA 6, HBD 2, PSA 87.22, QED 0.76
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cnc(C)cn4)c3[C@@H]2C1
InChIKey: DEDLKMNQMUPQOI-DOMZBBRYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 2.73, HBA 5, HBD 2, PSA 96.45, QED 0.87
Compound (SMILES): Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1
InChIKey: MIQNXKWDQRNHAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 272.34, ALogP 2.68, HBA 6, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-CCHVVGMOSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1Br
InChIKey: CGGMFNQNSCVDBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 307.15, ALogP 3.11, HBA 3, HBD 1, PSA 51.22, QED 0.95
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1I
InChIKey: GZYXKOMOCPXRKT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 354.15, ALogP 2.95, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)c2ccccn2)c1
InChIKey: PAMVKTILGQPDRQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1cc(NC(=O)c2cccc(F)n2)ccc1Cl
InChIKey: UUMNEKCJEIUIFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 280.69, ALogP 3.14, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)c1cccc(F)n1
InChIKey: JMTBFWVNWCMVMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 282.22, ALogP 3.07, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1cc(NC(=O)c2cccc(F)n2)ccc1F
InChIKey: BUOIEXGQMZYJLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 264.23, ALogP 2.62, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): N#Cc1cccc(NC(=O)c2ccccn2)c1
InChIKey: QFROXXYHINJVKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 223.24, ALogP 2.21, HBA 3, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): N#Cc1cc(NC(=O)c2ccccn2)ccc1F
InChIKey: RBKVBLHALJKRDF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 241.22, ALogP 2.34, HBA 3, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): N#Cc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: RQWGRBDKUYGAKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 257.68, ALogP 2.86, HBA 3, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): N#Cc1cc(NC(=O)c2ccccn2)ccc1Br
InChIKey: IWENPVLCRBESMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 302.13, ALogP 2.97, HBA 3, HBD 1, PSA 65.78, QED 0.93
Compound (SMILES): N#Cc1cc(NC(=O)c2ccccn2)ccc1I
InChIKey: OSEQOXSWTTVCRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.13, ALogP 2.81, HBA 3, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)c(OCF)c1)c1ccccn1
InChIKey: SRGKMBLOTCYGBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 280.69, ALogP 3.29, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): [2H]C([2H])(F)Oc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: SRGKMBLOTCYGBS-MGVXTIMCSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 280.69, ALogP 3.29, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): [2H]C([2H])(F)Oc1cccc(NC(=O)c2ccccn2)c1
InChIKey: SXVNXZWIJVJYDK-KNXIQCGSSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 246.24, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cc(C)ccn4)c3[C@@H]2C1
InChIKey: LJJPTZDFLIRAPR-CJNGLKHVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): O=C(Nc1cccc(Br)n1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: AVZKRJVTGGSNJW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 491.44, ALogP 4.96, HBA 5, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Br)cn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: YFBPJXQVRNKDME-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 491.44, ALogP 4.96, HBA 5, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): O=C(O)[C@H](CC1CCC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: ZSERTYLZGRJLOO-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as inhibition of amyloid beta 42 production after 16 to 18 hrs by ELISA
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.83, ALogP 7.33, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1C
InChIKey: BEYPGMAMRURLMJ-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C(F)(F)F)c1
InChIKey: YJEIYMYBIKBHEC-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 568.45, ALogP 5.38, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: QFUBKRXIPAIYHW-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5C(CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1
InChIKey: QZKUUTWEUPOQOZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 567.47, ALogP 6.27, HBA 7, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1
InChIKey: SSGASXGCLWSXML-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F
InChIKey: KBBNHQZMJPGKNW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2C#N)cn1
InChIKey: KCFJHISVJIDCGI-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 509.47, ALogP 4.53, HBA 7, HBD 0, PSA 92.63, QED 0.38
Compound (SMILES): Cc1cn(-c2ncc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: GCWKPLVSTRZKQS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 486.43, ALogP 3.45, HBA 8, HBD 0, PSA 94.62, QED 0.41
Compound (SMILES): COc1nc(-n2cnc(C)c2)ncc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PUPGDBNPENFDOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.46, ALogP 3.46, HBA 9, HBD 0, PSA 103.85, QED 0.37
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIKey: SZFFWAXBYGGKCK-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(N5CC=Cc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: BULVKSWQYNUHHB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 548.6, ALogP 6.49, HBA 8, HBD 0, PSA 78.07, QED 0.25
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(N5CC(=O)Nc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: MFYBSISLMUXOGK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 565.59, ALogP 5.41, HBA 9, HBD 1, PSA 107.17, QED 0.3
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(N5CCCc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: BXBIAORMFZJTAV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 550.62, ALogP 6.41, HBA 8, HBD 0, PSA 78.07, QED 0.25
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(N5CCc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: ZRZMXDFMUVZMFF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.59, ALogP 6.02, HBA 8, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc(OC)c1OC
InChIKey: LQUPIDNZUATULU-FSJBWODESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver purified lactate dehydrogenase-A using pyruvate as substrate assessed as NADH oxidation for 3 mins by fluorimetric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 424.41, ALogP 3.43, HBA 7, HBD 2, PSA 119.59, QED 0.42
Compound (SMILES): CC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@H]2CC[C@@H]1c1ccccc12
InChIKey: MLDXNVWBLNAZSD-OGQCEUPSSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.63, ALogP 5.82, HBA 4, HBD 1, PSA 58.22, QED 0.41
Compound (SMILES): CC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@H]2CCC[C@@H]1c1ccccc12
InChIKey: BGWZTGQTWNIEFA-QPFIFXANSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 473.66, ALogP 6.21, HBA 4, HBD 1, PSA 58.22, QED 0.38
Compound (SMILES): COc1cccc2nc(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@H]4CCC[C@@H]3c3ccccc34)[nH]c12
InChIKey: OZBPEBNJOSXIBE-SKYBXZRDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextromethorphan-O demethylation by LC-MS/MS method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 503.69, ALogP 6.22, HBA 5, HBD 1, PSA 67.45, QED 0.33
Compound (SMILES): CO[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1ccccc12
InChIKey: WJZQMTNKCMFTFN-NDIWIEOSSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 403.57, ALogP 5.27, HBA 3, HBD 1, PSA 41.15, QED 0.56
Compound (SMILES): CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1nccnc12
InChIKey: WRRXVWHNKSBLTK-OWOAZTCBSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 461.61, ALogP 4.61, HBA 6, HBD 1, PSA 84, QED 0.47
Compound (SMILES): CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIKey: FRFNLRPRBZSCOW-JDXGNMNLSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 493.67, ALogP 6.28, HBA 4, HBD 1, PSA 58.22, QED 0.34
Compound (SMILES): COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CC(C)(C)c2cc(F)ccc2[C@@H]1C(C)C
InChIKey: CAFYOFMRFOIFOW-IGYGKHONSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 523.69, ALogP 6.01, HBA 5, HBD 1, PSA 67.45, QED 0.31
Compound (SMILES): CCCC[C@@H]1C[C@@](CCN(C)CCCc2nc3ccccc3[nH]2)(OC(=O)COC)[C@@H](C(C)C)c2ccc(F)cc21
InChIKey: YRBFVPQLCITKOD-JQTYSHOSSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 551.75, ALogP 7, HBA 5, HBD 1, PSA 67.45, QED 0.22
Compound (SMILES): CO[C@@H]1C[C@@](CCN(C)CCCc2nc3ccccc3[nH]2)(OC(=O)C(C)C)[C@@H](C(C)C)c2ccc(F)cc21
InChIKey: HQBVENHUOCSWIS-SXQNJKPJSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 523.69, ALogP 6.43, HBA 5, HBD 1, PSA 67.45, QED 0.29
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: UBAPBKDXKUTATP-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.54, ALogP 1.68, HBA 4, HBD 3, PSA 118.36, QED 0.63
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NS(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WWZPBPZNLUCGFA-CMVNQHTFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 352.43, ALogP 1.78, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CNS(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: OSQQBHPQMWOBCP-XEMAOCGYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.48, ALogP 0.9, HBA 4, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1(NS(=O)(=O)c4ccccc4F)CC1)C(C3)C2
InChIKey: CGPSAYFSIYKTQP-UVBRCKCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.52, ALogP 1.43, HBA 4, HBD 3, PSA 118.36, QED 0.63
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: KUMZZOAQUOJXLT-ZDCYDYEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.51, ALogP 0.26, HBA 5, HBD 4, PSA 138.59, QED 0.48
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)[C@H](CO)NS(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: KUMZZOAQUOJXLT-DELDRVSRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.51, ALogP 0.26, HBA 5, HBD 4, PSA 138.59, QED 0.48
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CCNS(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: JJEACRUMIYCVDM-SYGIBYMCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.51, ALogP 1.29, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: NJPOXQZWEHBUEC-PZVDWXJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 451.56, ALogP 1.93, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1(CNS(=O)(=O)c4ccccc4F)CC1)C(C3)C2
InChIKey: LKHAHWGVPJFLCN-PZVDWXJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.55, ALogP 1.68, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: HSZJCINHDRLUDX-GXFRMTCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.55, ALogP 1.54, HBA 4, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): CC(C)(NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: DDURVLNTFPEBCL-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.99, ALogP 2.19, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: CEXNBYASMCFWLP-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.99, ALogP 2.19, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: STOPKWGTHPWQGU-BLGWEJGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 475.66, ALogP 2.84, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(O)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: HBEAIRAUSWQMSP-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.55, ALogP 1.25, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): CN(C)COc1ccc(S(=O)(=O)NC(C)(C)C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1
InChIKey: NENDNZKZOMMALM-QIGVQZHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.64, ALogP 1.44, HBA 6, HBD 3, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)(NS(=O)(=O)c1cccc(Cl)c1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: DWHGFMNESURZJT-ACPSHBDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.98, ALogP 2.33, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: KTTMQCISTPFFCJ-ACPSHBDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.98, ALogP 2.33, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1OC
InChIKey: RTIIBVFSLZLWAT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine plasma thrombin using S-2238 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.52, ALogP 3.46, HBA 7, HBD 3, PSA 141.75, QED 0.33