lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O
InChIKey: FXIGVVYGSGWTFL-UHECJQLQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent H-Abu-Arg-Pro-Phe-Lys-NH-FAM-NH2 peptide from XIAP BIR3 domain by fluorescence polarization assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 2647.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)NCCOCCOCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O
InChIKey: IBTZHSKSGKBXLL-IHAWRCMTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent H-Abu-Arg-Pro-Phe-Lys-NH-FAM-NH2 peptide from XIAP BIR3 domain by fluorescence polarization assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 2465.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: KOTUIJBXPGUBTH-GDVWXNPYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent H-Abu-Arg-Pro-Phe-Lys-NH-FAM-NH2 peptide from XIAP BIR3 domain by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 942.08, ALogP -4.22, HBA 14, HBD 13, PSA 413.97, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)O
InChIKey: YBJUUCZTCGZJNY-VLJOUNFMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent H-Abu-Arg-Pro-Phe-Lys-NH-FAM-NH2 peptide from XIAP BIR3 domain by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.52, ALogP -0.65, HBA 6, HBD 5, PSA 141.83, QED 0.32
Compound (SMILES): CC(=O)OCC1=CC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LOPWYRAMULJJKP-VGMNWLOBSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.19, ALogP -1.86, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CC(=O)OCC1=C[C@@H](O)[C@H](O)[C@@H](O)C1=O
InChIKey: QNDBYGBRMNCSJX-YEPSODPASA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.19, ALogP -1.86, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CC(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](O)C1=O
InChIKey: QNDBYGBRMNCSJX-XVYDVKMFSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.19, ALogP -1.86, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H]3OC(C)(C)OCC3=CC(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: WXGLEUFDUQHNBL-YCLREWFLSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.36, ALogP 1.16, HBA 7, HBD 0, PSA 72.45, QED 0.75
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@H](O)C(CO)=CC(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: ICUZRIOLQDMNQY-KSSYENDESA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.3, ALogP -0.64, HBA 7, HBD 2, PSA 94.45, QED 0.71
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@H](O)C(COC(C)=O)=CC(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: NZJAYJULJWPIIC-GZBLMMOJSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.33, ALogP -0.07, HBA 8, HBD 1, PSA 100.52, QED 0.72
Compound (SMILES): CO[C@@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIKey: VIYYZYCLMFHOMO-JEZHCXPESA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.22, ALogP -1.2, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): CC(=O)OCC1=C[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)C1=O
InChIKey: XNLQDMMJSVOLLD-KBMXLJTQSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.31, ALogP 0.37, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@H](O)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: AFUYITFFCLEQCI-BGNCJLHMSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.33, ALogP -0.07, HBA 8, HBD 1, PSA 100.52, QED 0.72
Compound (SMILES): CO[C@@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIKey: JEELIVKAMVYZTM-DZQJYWQESA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.36, ALogP 0.58, HBA 8, HBD 0, PSA 89.52, QED 0.67
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@H](OCc3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: LBRRFEIRONDERY-WHCFWRGISA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 420.46, ALogP 2.15, HBA 8, HBD 0, PSA 89.52, QED 0.62
Compound (SMILES): CO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIKey: VIYYZYCLMFHOMO-HGNGGELXSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.22, ALogP -1.2, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): CC(=O)OCC1=C[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)C1=O
InChIKey: XNLQDMMJSVOLLD-BPUTZDHNSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.31, ALogP 0.37, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H](O)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: AFUYITFFCLEQCI-HWKXDMQWSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 330.33, ALogP -0.07, HBA 8, HBD 1, PSA 100.52, QED 0.72
Compound (SMILES): CO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIKey: JEELIVKAMVYZTM-AFHWFKKNSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 344.36, ALogP 0.58, HBA 8, HBD 0, PSA 89.52, QED 0.67
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H](OCc3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: LBRRFEIRONDERY-GLOJMNGXSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.46, ALogP 2.15, HBA 8, HBD 0, PSA 89.52, QED 0.62
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H](OCc3ccc4ccccc4c3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: RDEJKPDUSGBVMR-PRKOWYPUSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 470.52, ALogP 3.31, HBA 8, HBD 0, PSA 89.52, QED 0.57
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H](OCC=C(C)C)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: JQTQYBBCYLETLF-AEEMCCEDSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 96300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 398.45, ALogP 1.92, HBA 8, HBD 0, PSA 89.52, QED 0.47
Compound (SMILES): CCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIKey: NKUCSDHHZOABSL-OFOKGCAXSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 414.5, ALogP 2.53, HBA 8, HBD 0, PSA 89.52, QED 0.4
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H](OC/C=C/c3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: JJMVBBNINKLBBR-XCZAVDOLSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 94200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 446.5, ALogP 2.67, HBA 8, HBD 0, PSA 89.52, QED 0.56
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H](OCc3ccc(-c4ccccc4)cc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: ATKWNCMHMMDZDK-GRPMBEMWSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 496.56, ALogP 3.82, HBA 8, HBD 0, PSA 89.52, QED 0.51
Compound (SMILES): CCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIKey: JTZVQHJRDDOFMJ-OXZBAMKGSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 470.6, ALogP 4.09, HBA 8, HBD 0, PSA 89.52, QED 0.28
Compound (SMILES): CCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIKey: OVELKYFJTHHGDH-WDSOQIARSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 356.46, ALogP 2.31, HBA 6, HBD 2, PSA 93.06, QED 0.41
Compound (SMILES): NC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: DZFFBPVWOUUHPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.44, ALogP 2.48, HBA 6, HBD 2, PSA 94.47, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: JNNQSTULXLHQBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 368.46, ALogP 2.74, HBA 6, HBD 2, PSA 80.48, QED 0.74
Compound (SMILES): CCNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: MWEYUGKSUFPEAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 382.49, ALogP 3.13, HBA 6, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): Nc1ncc(C(=O)Nc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc12
InChIKey: JCLVRHLKXKPHHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.53, ALogP 4.63, HBA 6, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): Nc1ncc(C(=O)NCc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc12
InChIKey: YRJVKIRTSBKFQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.56, ALogP 4.31, HBA 6, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: XLCLFBILYNYYBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 410.54, ALogP 3.91, HBA 6, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: VBGSAFBRLRCZEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 382.49, ALogP 3.08, HBA 6, HBD 1, PSA 71.69, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccccc3)sc12
InChIKey: VKVXEWNGPFYOGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 283.36, ALogP 2.91, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C)cc3)sc12
InChIKey: YGCHDCFSEVMWGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 297.38, ALogP 3.21, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C(C)(C)C)cc3)sc12
InChIKey: YOVOSWQKQOPRCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.46, ALogP 4.2, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(OC(F)(F)F)cc3)sc12
InChIKey: ZYYHYWCLONWJSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.35, ALogP 3.8, HBA 5, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C(C)(C)C#N)cc3)sc12
InChIKey: XISWHQQHCZRLLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.45, ALogP 3.71, HBA 5, HBD 2, PSA 91.8, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: FVVCSMCEMMLEGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.54, ALogP 2.98, HBA 6, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCO)c3s2)cc1
InChIKey: CXVHVGLFXSFLSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.57, ALogP 2.34, HBA 7, HBD 4, PSA 134.41, QED 0.46
Compound (SMILES): COCCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: PYAGKUPDMHSDNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.6, ALogP 3, HBA 7, HBD 3, PSA 123.41, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: NBIYPVUMBLBZST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.64, ALogP 2.91, HBA 7, HBD 3, PSA 117.42, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCN4CCCCC4)c3s2)cc1
InChIKey: LBLDKNCNFRSBBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.71, ALogP 3.84, HBA 7, HBD 3, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCN4CCOCC4)c3s2)cc1
InChIKey: ILYLHLOBPWMKMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.68, ALogP 2.68, HBA 8, HBD 3, PSA 126.65, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCCN4CCOCC4)c3s2)cc1
InChIKey: DDQMAQPUXCDQSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.7, ALogP 3.07, HBA 8, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: CAIGVNVLJGDZSF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 2 uM ATP by DELFIA assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.86, ALogP 4.26, HBA 4, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1
InChIKey: LIPNXDIBECKOMJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.98, ALogP 5.25, HBA 5, HBD 1, PSA 61.61, QED 0.41
Compound (SMILES): O=C1Nc2ccc(N3CCNCC3)cc2Cc2cc(-c3ccc(Cl)cc3)oc21
InChIKey: FUZHDIGYHQYSHU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.87, ALogP 4.17, HBA 4, HBD 2, PSA 57.51, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)C(=O)Nc2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: YWYHWXBABMENQU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.44, ALogP 3.38, HBA 5, HBD 2, PSA 81.3, QED 0.71
Compound (SMILES): Clc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: MEYZYVFRRYUEJP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.91, ALogP 4.77, HBA 5, HBD 1, PSA 46.23, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: HELAOPSUGMMSIW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 407.48, ALogP 3.98, HBA 6, HBD 1, PSA 70.02, QED 0.48
Compound (SMILES): Clc1ccc(-c2cc3c(o2)-c2nncn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: CPKRQGKZSQPZPY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 417.9, ALogP 4.16, HBA 6, HBD 1, PSA 59.12, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)-c2nncn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: MANUYYBKDVBEBT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 408.47, ALogP 3.38, HBA 7, HBD 1, PSA 82.91, QED 0.48
Compound (SMILES): Fc1ccc(-c2cc3c(o2)-c2nncn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: ZCXYZALUIUCPGT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.45, ALogP 3.65, HBA 6, HBD 1, PSA 59.12, QED 0.49
Compound (SMILES): Cc1cnc2n1-c1ccc(N3CCNCC3)cc1Cc1cc(-c3ccc(Cl)cc3)oc1-2
InChIKey: CDAOXEMWBDQTEE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 430.94, ALogP 5.07, HBA 5, HBD 1, PSA 46.23, QED 0.42
Compound (SMILES): Cc1nnc2n1-c1ccc(N3CCNCC3)cc1Cc1cc(-c3ccc(Cl)cc3)oc1-2
InChIKey: FHTHRPFHYIVJLA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 431.93, ALogP 4.47, HBA 6, HBD 1, PSA 59.12, QED 0.45
Compound (SMILES): Clc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2OC3)cc1
InChIKey: RFJBIIHNLZVSQS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.91, ALogP 4.75, HBA 6, HBD 1, PSA 55.46, QED 0.49
Compound (SMILES): O=C1Nc2ccc(N3CCNCC3)cc2OCc2cc(-c3ccc(Cl)cc3)oc21
InChIKey: ULONVLUMOUFCID-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.87, ALogP 4.15, HBA 5, HBD 2, PSA 66.74, QED 0.67
Compound (SMILES): CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cn12
InChIKey: GQJUPNKTYNFBRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha MAPK by surface plasmon resonance method
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 539.71, ALogP 6.81, HBA 7, HBD 2, PSA 89.14, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1
InChIKey: VGEXRDWWPSGZDH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 700.29, ALogP 7.8, HBA 10, HBD 4, PSA 129.6, QED 0.11
Compound (SMILES): CCNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
InChIKey: PHHKWHBPRKFKKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 369.49, ALogP 3.82, HBA 5, HBD 2, PSA 71.32, QED 0.69
Compound (SMILES): CC1CCNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21
InChIKey: WXEZWMNXEPCNCY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.38, ALogP 2.98, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2[C@@H]1C
InChIKey: DUPMGAVJLVBVOW-CHWSQXEVSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.41, ALogP 3.23, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2[C@H]1C
InChIKey: DUPMGAVJLVBVOW-OLZOCXBDSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.41, ALogP 3.23, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2C1
InChIKey: JYQCJFGQQMVKSU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 348.41, ALogP 3.06, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CC(F)(F)CNC3=O
InChIKey: NWFVQQZCPWUVCO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.33, ALogP 2.67, HBA 4, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CC1(CC1)CNC3=O
InChIKey: FCTSFXREUIQMDP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 346.39, ALogP 2.81, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CC1(CCC1)CNC3=O
InChIKey: FKCBINRGZNFDNE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 360.42, ALogP 3.2, HBA 4, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CC1(CCOCC1)CNC3=O
InChIKey: DWCLLHOMFHDNPC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 2.83, HBA 5, HBD 2, PSA 85.25, QED 0.7
Compound (SMILES): CC1CCn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1
InChIKey: XZFONEPQWUYFHH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.38, ALogP 2.81, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21
InChIKey: NDCRHTQLZWHNTR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 320.35, ALogP 2.59, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21
InChIKey: DZZUEPMVAFYJPR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 334.38, ALogP 2.77, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): C[C@@H]1NC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2[C@@H]1C
InChIKey: TUGLLILZLOHMCZ-NWDGAFQWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 334.38, ALogP 2.98, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): C[C@@H]1[C@@H](C)NC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21
InChIKey: TUGLLILZLOHMCZ-VXGBXAGGSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 334.38, ALogP 2.98, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): NCC1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1
InChIKey: MMWVUKRVNHSCOU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 335.37, ALogP 1.36, HBA 5, HBD 3, PSA 102.04, QED 0.67
Compound (SMILES): NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: UUKWKSJYJTXOOA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 243.27, ALogP 0.87, HBA 3, HBD 2, PSA 77.12, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: ADBRSRUAYRUZRI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.84, HBA 3, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: NMSKCMQPIFOSHU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 319.36, ALogP 3.03, HBA 3, HBD 2, PSA 63.13, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: GMVUXANRAYNFHC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 353.81, ALogP 3.68, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: BTCGJYJHCYOBJS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 353.81, ALogP 3.68, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: AREDMWBKBLAWAL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.81, ALogP 3.68, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: LUYLGHWQUPWABZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.39, ALogP 3.04, HBA 4, HBD 2, PSA 72.36, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: UTARVXNWFXWXPH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 362.39, ALogP 2.13, HBA 4, HBD 3, PSA 106.22, QED 0.66
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: FTOWCRNOCYACIS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: LHRDCIRKYUFYOY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(Nc1ncccn1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: BOKOZIKIGXFORP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 1.82, HBA 5, HBD 2, PSA 88.91, QED 0.75
Compound (SMILES): O=C(NCc1cccnc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: LGGWWYULJHBMPH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.1, HBA 4, HBD 2, PSA 76.02, QED 0.77
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]cn2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: LZAHKCVOJMJNFW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.43, ALogP 3.42, HBA 4, HBD 3, PSA 91.81, QED 0.5
Compound (SMILES): O=C(Nc1ncc[nH]1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: VSYFECVWSJTEIL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 309.33, ALogP 1.75, HBA 4, HBD 3, PSA 91.81, QED 0.67
Compound (SMILES): Cn1ccnc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: DSWMSTKGXHDPPR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.36, ALogP 1.76, HBA 5, HBD 2, PSA 80.95, QED 0.75
Compound (SMILES): O=C(Nc1cn[nH]c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: ULNZFQKAFXCYBO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 1.75, HBA 4, HBD 3, PSA 91.81, QED 0.67
Compound (SMILES): Cn1ccc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)n1
InChIKey: BGACUNRYWOIUJH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 323.36, ALogP 1.76, HBA 5, HBD 2, PSA 80.95, QED 0.75
Compound (SMILES): O=C(Nc1cc[nH]n1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: CPDJVFPDCVMFHF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 309.33, ALogP 1.75, HBA 4, HBD 3, PSA 91.81, QED 0.67
Compound (SMILES): Cn1nccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: MTSWWHLNSFSAAG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 1.76, HBA 5, HBD 2, PSA 80.95, QED 0.75
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: MVRDTJDXYOJXNF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.41, ALogP 3.58, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): CC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)cnc21
InChIKey: CHFKZEPYDHGBQK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.46, ALogP 3.35, HBA 6, HBD 2, PSA 93.84, QED 0.55
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: WBSLEWFFUMKPFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 370.41, ALogP 3.58, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: KWQKAUUPWOCABB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 3.64, HBA 5, HBD 2, PSA 76.02, QED 0.56
Compound (SMILES): O=C(Nc1nc2ccccc2o1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: XEMRFXZAJHTFCF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 3.17, HBA 5, HBD 2, PSA 89.16, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: TWQIEMARYWIEFU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.9, HBA 4, HBD 3, PSA 91.81, QED 0.51
Compound (SMILES): COc1cc(CCNc2c([N+](=O)[O-])cc(C(=O)O)cc2S(N)(=O)=O)cc(OC)c1
InChIKey: PXXITMDWKHAAQS-UHFFFAOYSA-N
Target: Intracellular chorismate mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIC1
Assay: Inhibition of Mycobacterium tuberculosis chorismate mutase using chorismate substrate in dose response study by spectrophotometry
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 425.42, ALogP 1.61, HBA 8, HBD 3, PSA 171.09, QED 0.4
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1)(Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1)n1nnc2ccccc21
InChIKey: DELVPFVMXYCLMW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 935.4, ALogP 9.78, HBA 6, HBD 4, PSA 162.84, QED 0.06
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(Br)c(C(F)(F)P(=O)(O)O)c2)cc1
InChIKey: OQWMXKHEQLWTHZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 704.46, ALogP 5.05, HBA 8, HBD 3, PSA 167.22, QED 0.17
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)c(F)c2)cc1
InChIKey: YLMTWYKRXNHYEX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 643.56, ALogP 4.43, HBA 8, HBD 3, PSA 167.22, QED 0.19