lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(Cl)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
InChIKey: QUGIIMCIKDTDIW-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 511.06, ALogP 4.87, HBA 7, HBD 3, PSA 102.07, QED 0.32
Compound (SMILES): CCCOc1nc(Cl)nc(Nc2[nH]nc3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)n1
InChIKey: IEIRZSBAYODXCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.98, ALogP 4.1, HBA 7, HBD 3, PSA 120.95, QED 0.46
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nc(N)nc(Cl)n3)c2CN1C(=O)NC1CC1c1ccccc1
InChIKey: HCWDWDOSGSYGIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439.91, ALogP 2.89, HBA 7, HBD 4, PSA 137.74, QED 0.49
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nc(Cl)nc(Cl)n3)c2CN1C(=O)NC1CC1c1ccccc1
InChIKey: HIJDDKBPFPKONO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.34, ALogP 3.96, HBA 6, HBD 3, PSA 111.72, QED 0.54
Compound (SMILES): COc1nc(Cl)nc(Nc2[nH]nc3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)n1
InChIKey: UIMWGOGFKWLVBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.92, ALogP 3.32, HBA 7, HBD 3, PSA 120.95, QED 0.54
Compound (SMILES): CSc1nc(Nc2[nH]nc3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)cc(C(F)(F)F)n1
InChIKey: SKYMHXKCNFNZHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 503.55, ALogP 5, HBA 6, HBD 3, PSA 98.83, QED 0.33
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nc(Cl)nc4ccccc34)c2CN1C(=O)NC1CC1c1ccccc1
InChIKey: OJCCWUWPMWSEBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 473.97, ALogP 5.07, HBA 5, HBD 3, PSA 98.83, QED 0.36
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nc(Cl)nc(N4CCC[C@H]4C(N)=O)n3)c2CN1C(=O)NC1C[C@@H]1c1ccccc1
InChIKey: WIOQQOCSMKRLGA-AQYZNVCMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 537.03, ALogP 2.76, HBA 8, HBD 4, PSA 158.05, QED 0.37
Compound (SMILES): COc1nc(Nc2[nH]nc3c2CN(C(=O)NC2C[C@@H]2c2ccccc2)C3(C)C)nc(OC)n1
InChIKey: QGPCGIJRHLKXAP-AFYYWNPRSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.5, ALogP 2.67, HBA 8, HBD 3, PSA 130.18, QED 0.52
Compound (SMILES): CN(C)c1nc(Cl)nc(Nc2[nH]nc3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)n1
InChIKey: MNWLRVMLIKUAOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.97, ALogP 3.37, HBA 7, HBD 3, PSA 114.96, QED 0.53
Compound (SMILES): COc1nc(Nc2[nH]nc3c2CN(C(=O)NC2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1
InChIKey: HFNJKUOZOOZOFD-PZEDNMLSSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 519.61, ALogP 2.62, HBA 9, HBD 4, PSA 144.42, QED 0.37
Compound (SMILES): CNC(=O)[C@@H]1CCCN1c1nc(Nc2[nH]nc3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(OC)n1
InChIKey: VXZYDTWAWCETNV-KVZIAJEVSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 546.64, ALogP 2.38, HBA 9, HBD 4, PSA 153.29, QED 0.35
Compound (SMILES): COc1nc(Nc2n[nH]c3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(N2CC2C)n1
InChIKey: QGNGCNDQWTYKEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 475.56, ALogP 2.87, HBA 8, HBD 3, PSA 123.96, QED 0.47
Compound (SMILES): COc1nc(Nc2n[nH]c3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(N2CCCC2)n1
InChIKey: SVSZIXFDZFDSAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 489.58, ALogP 3.26, HBA 8, HBD 3, PSA 124.19, QED 0.48
Compound (SMILES): COc1nc(Nc2[nH]nc3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1
InChIKey: ADLXAUUKZGQFIO-VJFUWPCTSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.61, ALogP 2.12, HBA 9, HBD 4, PSA 167.28, QED 0.36
Compound (SMILES): CN(C)c1nc(Nc2[nH]nc3c2CN(C(=O)NC2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1
InChIKey: UVWCIQDKSYVODO-WDOSNPKHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 545.65, ALogP 2.17, HBA 9, HBD 4, PSA 161.29, QED 0.35
Compound (SMILES): CN(C)c1nc(Nc2[nH]nc3c2CN(C(=O)NC2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1
InChIKey: FEKJWXDXAUYDQV-IVAAQHKWSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 532.65, ALogP 2.68, HBA 9, HBD 4, PSA 138.43, QED 0.36
Compound (SMILES): Cc1cc(C)nc(Nc2[nH]nc3c2CN(C(=O)NC2C[C@@H]2c2ccccc2)C3(C)C)n1
InChIKey: HLSIURZZWQUMHC-PYUWXLGESA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 417.52, ALogP 3.88, HBA 5, HBD 3, PSA 98.83, QED 0.6
Compound (SMILES): CC1(C)c2[nH]nc(Nc3cc(C(F)(F)F)ccn3)c2CN1C(=O)NC1C[C@@H]1c1ccccc1
InChIKey: HNIOZYZFLKHSQS-LDCVWXEPSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.47, ALogP 4.88, HBA 4, HBD 3, PSA 85.94, QED 0.52
Compound (SMILES): Cc1cc(C(F)(F)F)cc(Nc2n[nH]c3c2CN(C(=O)NC2C[C@@H]2c2ccccc2)C3(C)C)n1
InChIKey: VWDJSAGLACHSEA-PYUWXLGESA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.5, ALogP 5.19, HBA 4, HBD 3, PSA 85.94, QED 0.49
Compound (SMILES): CC1(C)c2n[nH]c(Nc3cccc(C(F)(F)F)n3)c2CN1C(=O)NC1C[C@@H]1c1ccccc1
InChIKey: LFMULEUNOKNNHA-IURRXHLWSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.47, ALogP 4.88, HBA 4, HBD 3, PSA 85.94, QED 0.52
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nccc(C(F)(F)F)n3)c2CN1C(=O)NC1C[C@@H]1c1ccccc1
InChIKey: WALQJTWGHLZIMZ-AFYYWNPRSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 457.46, ALogP 4.28, HBA 5, HBD 3, PSA 98.83, QED 0.54
Compound (SMILES): [C-]#[N+]c1ccnc(Nc2[nH]nc3c2CN(C(=O)NC2C[C@@H]2c2ccccc2)C3(C)C)c1
InChIKey: HDXOHJOFGROCNN-PYUWXLGESA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 413.49, ALogP 4.42, HBA 4, HBD 3, PSA 90.3, QED 0.55
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ccnc(C(F)(F)F)n3)c2CN1C(=O)NC1C[C@@H]1c1ccccc1
InChIKey: OLUNGVPQMWVIAU-AFYYWNPRSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.46, ALogP 4.28, HBA 5, HBD 3, PSA 98.83, QED 0.54
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2ccsc2n1
InChIKey: CAQYOJZRKHKRAM-FUHWJXTLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ccnc(C#N)n3)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: FIVIYOSAGCZAPX-GOEBONIOSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 414.47, ALogP 3.13, HBA 6, HBD 3, PSA 122.62, QED 0.6
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)cc(N2CCOCC2)n1
InChIKey: LZYLKBZRSREOLS-AZUAARDMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.6, ALogP 3.4, HBA 7, HBD 3, PSA 111.3, QED 0.5
Compound (SMILES): Cc1cc2c(Nc3[nH]nc4c3CN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)C4(C)C)ncnc2s1
InChIKey: OHMRYINLXYRLCO-MAUKXSAKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): Cn1cnc2c(Nc3[nH]nc4c3CN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)C4(C)C)ncnc21
InChIKey: SJLMSAAEHPDWFJ-GOEBONIOSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 443.52, ALogP 3.15, HBA 7, HBD 3, PSA 116.65, QED 0.45
Compound (SMILES): CCOc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIKey: FNSRQNBJNIRWKC-WMLDXEAASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.51, ALogP 3.8, HBA 6, HBD 3, PSA 108.06, QED 0.53
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)cc(N(C)C)n1
InChIKey: AJNCSFNCSWSEDA-FUHWJXTLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.56, ALogP 3.63, HBA 6, HBD 3, PSA 102.07, QED 0.55
Compound (SMILES): Cc1nccc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIKey: SAUIVDWBYBYEAD-DOTOQJQBSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 403.49, ALogP 3.57, HBA 5, HBD 3, PSA 98.83, QED 0.62
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nc(C#N)nc4ccccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: OWCHJPWPKZQTNR-FXAWDEMLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.53, ALogP 4.28, HBA 6, HBD 3, PSA 122.62, QED 0.41
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: DAIDEVNNUBHVBO-QAPCUYQASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ncnc4sccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AUEJJEQMGQCKCW-DOTOQJQBSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.55, ALogP 4.47, HBA 6, HBD 3, PSA 98.83, QED 0.43
Compound (SMILES): COc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIKey: TYKQDKJFCWOZTG-XJKSGUPXSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 437.48, ALogP 3.41, HBA 6, HBD 3, PSA 108.06, QED 0.56
Compound (SMILES): Cc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIKey: YBYOVILHKRZTMP-WMLDXEAASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 421.48, ALogP 3.71, HBA 5, HBD 3, PSA 98.83, QED 0.6
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nc(C(F)(F)F)nc4ccsc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: KVRSZGOQCJDJIC-XJKSGUPXSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 513.55, ALogP 5.49, HBA 6, HBD 3, PSA 98.83, QED 0.34
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)c2ccsc2n1
InChIKey: CAQYOJZRKHKRAM-AEFFLSMTSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ncncc3F)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: BRQLCBZGVRLZMJ-CJNGLKHVSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 3.4, HBA 5, HBD 3, PSA 98.83, QED 0.62
Compound (SMILES): Cc1csc2c(Nc3[nH]nc4c3CN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)C4(C)C)ncnc12
InChIKey: ANIFSVBBSHDEEE-WBVHZDCISA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ncnc4ccsc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: OAZGQVQGZOYMDV-WMLDXEAASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.55, ALogP 4.47, HBA 6, HBD 3, PSA 98.83, QED 0.43
Compound (SMILES): CCc1cc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)ncn1
InChIKey: UPIGRALRICWUDQ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 448.58, ALogP 3.57, HBA 6, HBD 3, PSA 102.07, QED 0.51
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ccnc(C(F)(F)F)n2)C1(C)C)c1ccccc1
InChIKey: HBKYOOBCLNADIO-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 488.52, ALogP 4.03, HBA 6, HBD 3, PSA 102.07, QED 0.48
Compound (SMILES): Cc1ncnc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F
InChIKey: HFFQRHOHAQBIAM-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.54, ALogP 3.45, HBA 6, HBD 3, PSA 102.07, QED 0.53
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ncnc3c2ncn3C)C1(C)C)c1ccccc1
InChIKey: FFZVTVDOHCMWOO-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 474.57, ALogP 2.89, HBA 8, HBD 3, PSA 119.89, QED 0.39
Compound (SMILES): CCOc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIKey: IVWNMEFWLPAEER-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 482.56, ALogP 3.54, HBA 7, HBD 3, PSA 111.3, QED 0.45
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ccnc(C#N)n2)C1(C)C)c1ccccc1
InChIKey: DSCHESZZDGUKHJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.53, ALogP 2.88, HBA 7, HBD 3, PSA 125.86, QED 0.53
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ncnc3sccc23)C1(C)C)c1ccccc1
InChIKey: SYQDJZPXBBVSOO-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 476.61, ALogP 4.22, HBA 7, HBD 3, PSA 102.07, QED 0.39
Compound (SMILES): Cc1cc2c(Nc3[nH]nc4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)ncnc2s1
InChIKey: IWCAZRMWXXJYDQ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2nc(C#N)nc3ccccc23)C1(C)C)c1ccccc1
InChIKey: UXFHZERPURDCBT-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.59, ALogP 4.03, HBA 7, HBD 3, PSA 125.86, QED 0.37
Compound (SMILES): Cc1nccc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIKey: HEYDCDKYVGFDOG-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 434.55, ALogP 3.31, HBA 6, HBD 3, PSA 102.07, QED 0.55
Compound (SMILES): COc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIKey: YQBNVEKCLSMWHT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.54, ALogP 3.15, HBA 7, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ncncc2F)C1(C)C)c1ccccc1
InChIKey: JHFXLYUQPIYHCP-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 438.51, ALogP 3.15, HBA 6, HBD 3, PSA 102.07, QED 0.55
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2ncnc3ccsc23)C1(C)C)c1ccccc1
InChIKey: ZQEASDKTOHDZAN-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 477.59, ALogP 4.65, HBA 8, HBD 2, PSA 99.27, QED 0.42
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(OCc5ccccc5)c4)ccc31)C1CCC(C2)N1
InChIKey: ZYQOPXGTZPRFLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 458.58, ALogP 4.94, HBA 5, HBD 1, PSA 60.33, QED 0.46
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccncc5)c4)ccc31)C1CCC(C2)N1
InChIKey: ZSXPAIDBZNOFOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 429.55, ALogP 4.42, HBA 5, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cc(C(F)(F)F)c5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIKey: YAECVNZVMYLQPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 459.49, ALogP 4.86, HBA 4, HBD 2, PSA 66.89, QED 0.45
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cc(F)c5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIKey: BEXCKJYGXSFUQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 409.49, ALogP 3.98, HBA 4, HBD 2, PSA 66.89, QED 0.53
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(-c5cc[nH]n5)c4)ccc31)C1CCC(C2)N1
InChIKey: PPRBSDCAAZRDHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 418.52, ALogP 3.75, HBA 5, HBD 2, PSA 79.78, QED 0.53
Compound (SMILES): Cc1cc2ccccc2n1S(=O)(=O)c1ccc2c(c1)c1c(n2C)CC2CCC1N2
InChIKey: LWGPDTZLECGYJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 405.52, ALogP 4.03, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): [C-]#[N+]c1ccc2ccn(S(=O)(=O)c3ccc4c(c3)c3c(n4C)CC4CCC3N4)c2c1
InChIKey: HJRDIYKLIUAXLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 416.51, ALogP 4.27, HBA 5, HBD 1, PSA 60.39, QED 0.5
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4c5c(c6ccccc64)CCC5)ccc31)C1CCC(C2)N1
InChIKey: DQXHAHAYSRQIFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.56, ALogP 4.21, HBA 5, HBD 1, PSA 56.03, QED 0.52
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4cc(F)c5ccccc54)ccc31)C1CCC(C2)N1
InChIKey: ZQLSMXSBVUVKMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 409.49, ALogP 3.86, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cncc5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: YIZXRNQFEZFWPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 403.51, ALogP 3.91, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc5ccncc45)ccc31)C1CCC(C2)N1
InChIKey: BTMMENVDRRTWFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.51, ALogP 3.91, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccnc5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: HOAWKKYLOUGPPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 403.51, ALogP 3.91, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(OCc5ccncc5)c4)ccc31)C1CCC(C2)N1
InChIKey: OEKHVQCDLPMPIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.57, ALogP 4.33, HBA 6, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CN1C2CCC1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2
InChIKey: OBYIQVADFNDRMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 405.52, ALogP 4.18, HBA 4, HBD 1, PSA 58.1, QED 0.54
Compound (SMILES): CC(C)N1C2CCC1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2
InChIKey: HXIHBVYUUJNPJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 433.58, ALogP 4.96, HBA 4, HBD 1, PSA 58.1, QED 0.5
Compound (SMILES): COCCN1C2CCC1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2
InChIKey: BXAFTHRBIYMCOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 449.58, ALogP 4.2, HBA 5, HBD 1, PSA 67.33, QED 0.5
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1Cc1ccccc1
InChIKey: OMCAIHMTNQLTFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 481.62, ALogP 5.75, HBA 4, HBD 1, PSA 58.1, QED 0.36
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1CCO
InChIKey: AGWMWURSZACDEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.55, ALogP 3.55, HBA 5, HBD 2, PSA 78.33, QED 0.51
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4csc5ccccc45)cc(F)c31)C1CCC(C2)N1
InChIKey: JLVIWUPZBQHIEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 426.54, ALogP 4.71, HBA 5, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)c2cn(C)c3ccccc23)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: MBLXBNBLRGWUNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 419.55, ALogP 4.16, HBA 5, HBD 1, PSA 56.03, QED 0.53
Compound (SMILES): Cc1cc(S(=O)(=O)c2csc3ccccc23)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: DGOIEPCGZNYRHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 422.58, ALogP 4.88, HBA 5, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(C#N)c31)C1CCC(C2)N1
InChIKey: RHVNCMJYFRGNIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 377.47, ALogP 3.23, HBA 5, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(O)c31)C1CCC(C2)N1
InChIKey: FCUJWWNPRKGBPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 368.46, ALogP 3.07, HBA 5, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COc1cc(S(=O)(=O)c2cncc(Cl)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: JXISXNGUCBDDNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.92, ALogP 3.42, HBA 6, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): COc1cc(S(=O)(=O)c2ccc3[nH]ccc3c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: OOGGORAJSDBXIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 421.52, ALogP 3.85, HBA 5, HBD 2, PSA 76.12, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(O)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: CNJVPMHSADONCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 398.48, ALogP 3.07, HBA 6, HBD 2, PSA 80.56, QED 0.71
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(OCc3ccccc3)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: XKTOKRVNJRLCMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 488.61, ALogP 4.95, HBA 6, HBD 1, PSA 69.56, QED 0.42
Compound (SMILES): COc1cc(S(=O)(=O)n2ncc3ccccc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: YOABHWWCAUSSEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 422.51, ALogP 3.12, HBA 7, HBD 1, PSA 78.15, QED 0.55
Compound (SMILES): [C-]#[N+]c1cn(S(=O)(=O)c2cc(OC)c3c(c2)c2c(n3C)CC3CCC2N3)c2ccccc12
InChIKey: YFZAJWSQJHSIOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 446.53, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.48
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)C1CCC(C2)N1
InChIKey: KGVYAYXGQMFKGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.46, ALogP 4.26, HBA 5, HBD 1, PSA 60.33, QED 0.67