lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1ccccc1
InChIKey: BHAXDAUULXCVEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD2 by peptide displacement assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 173.21, ALogP 2.96, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): CC(=O)c1cccc(-c2c(C)noc2C)c1
InChIKey: PQDJCPDVQWLFCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD2 by peptide displacement assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 215.25, ALogP 3.16, HBA 3, HBD 0, PSA 43.1, QED 0.72
Compound (SMILES): CCOc1cccc(-c2c(C)noc2C)c1
InChIKey: WXDQJUHQGQVRKB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD2 by peptide displacement assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 217.27, ALogP 3.36, HBA 3, HBD 0, PSA 35.26, QED 0.79
Compound (SMILES): Cc1noc(C)c1-c1cccc(C(C)O)c1
InChIKey: FXWIWZBTSLATJR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD2 by peptide displacement assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 217.27, ALogP 3.01, HBA 3, HBD 1, PSA 46.26, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(OCC)cc(-c2c(C)noc2C)c1
InChIKey: JIXMVLQGJGPIIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD2 by peptide displacement assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 289.33, ALogP 3.53, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)O)cc(-c2c(C)noc2C)c1
InChIKey: GAMMHRRBGXCHRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD2 by peptide displacement assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.28, ALogP 3.06, HBA 4, HBD 1, PSA 72.56, QED 0.92
Compound (SMILES): CCOc1cc(C(C)=O)cc(-c2c(C)noc2C)c1
InChIKey: MFVHCTKKQRFPQC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD2 by peptide displacement assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 259.3, ALogP 3.56, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(C)O)c1
InChIKey: AONNGYBECNOVTK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD2 by peptide displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.32, ALogP 3.41, HBA 4, HBD 1, PSA 55.49, QED 0.92
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3[N+](=O)[O-])CC2)c(OC)c1OC
InChIKey: JEWIXNITEVWRQP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 516.56, ALogP 1.44, HBA 10, HBD 3, PSA 165.51, QED 0.17
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC
InChIKey: PKBMYKOFRVDWAP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 610.74, ALogP 3.15, HBA 10, HBD 4, PSA 151.47, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42
InChIKey: ZNRTXPPHWVQQNY-FAXFBRHUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP -2.6, HBA 7, HBD 7, PSA 182.88, QED 0.19
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: ZOPNBMMVVZRSGH-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.45, ALogP 6.53, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: BZCALJIHZVNMGJ-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)ethoxy)ethoxy)-[1,1'-biphenyl]-3-yl)-methoxy)phenyl)propanoic acid from N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 incubated for 1 hr by equilibrium BRET assay
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CJRASSAFVIXUOU-GDNBJRDFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.27, ALogP 3.06, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)/C=C(\O)C(=O)O
InChIKey: KOARCYOFRFSLQT-POHAHGRESA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 206.2, ALogP 1.7, HBA 3, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): O=C(Cc1cccc(Br)c1)NS(=O)(=O)c1ccccc1
InChIKey: OSNQWNBNNAMETH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 26330 nM (pChEMBL 4.579999923706055)
Descriptors: MW 354.23, ALogP 2.5, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2cccc(Br)c2)cc1
InChIKey: DXXKYWAAEKIENQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 27890 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.25, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(Cc1cccc(Br)c1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: LBCJLJLRXUEGLC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 20450 nM (pChEMBL 4.690000057220459)
Descriptors: MW 372.21, ALogP 2.64, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(Cc1cccc(Br)c1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: FQYOEBSXPQCDHZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 23460 nM (pChEMBL 4.630000114440918)
Descriptors: MW 388.67, ALogP 3.15, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): O=C(Cc1cccc(Br)c1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: FXAUAGVDMBJSQJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 27380 nM (pChEMBL 4.559999942779541)
Descriptors: MW 433.12, ALogP 3.26, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: OGVKUDUEUSWORS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 539.77, ALogP 3.93, HBA 9, HBD 1, PSA 69.23, QED 0.45
Compound (SMILES): CCN1CCCN(c2nc(NC3CCN(C(C)C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)CC1
InChIKey: IYHZRYFGYDCPKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 553.8, ALogP 4.32, HBA 9, HBD 1, PSA 69.23, QED 0.41
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: FAZCSGKZKWJHTF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 567.82, ALogP 4.71, HBA 9, HBD 1, PSA 69.23, QED 0.39
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C4CCCCC4)CC3)nc2cc1OCCCN1CCCC1
InChIKey: DVCHKKPWEQUYSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 607.89, ALogP 5.63, HBA 9, HBD 1, PSA 69.23, QED 0.33
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(CC4CCCCC4)CC3)nc2cc1OCCCN1CCCC1
InChIKey: VBRFDVRFFMPWPY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 621.92, ALogP 5.88, HBA 9, HBD 1, PSA 69.23, QED 0.29
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(c4ccccc4)CC3)nc2cc1OCCCN1CCCC1
InChIKey: OGFPSLBZTDPHOJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 601.84, ALogP 5.5, HBA 9, HBD 1, PSA 69.23, QED 0.29
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCC1
InChIKey: XUZDGFZXJNROCP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 615.87, ALogP 5.5, HBA 9, HBD 1, PSA 69.23, QED 0.27
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: LNNUARHMSLSGCH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 510.73, ALogP 4.78, HBA 8, HBD 1, PSA 65.99, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: VJMBYBQPXIEJEM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.75, ALogP 5.17, HBA 8, HBD 1, PSA 65.99, QED 0.43
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: BEVLYTXQQMBLNS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.77, ALogP 6.23, HBA 7, HBD 1, PSA 62.75, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCOCCN(C)C
InChIKey: AOUKSAFLYFTXJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.73, ALogP 4.93, HBA 8, HBD 1, PSA 71.98, QED 0.4
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: OUKWLRHRXOPODD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 621.91, ALogP 6.02, HBA 9, HBD 1, PSA 69.23, QED 0.3
Compound (SMILES): COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: XFAXSWXKPQWHDW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 635.94, ALogP 6.27, HBA 9, HBD 1, PSA 69.23, QED 0.27
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: PMHNIDJCQQOZAE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 581.85, ALogP 5.1, HBA 9, HBD 1, PSA 69.23, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: IIMUZXZNXNSSBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 593.86, ALogP 5.24, HBA 9, HBD 1, PSA 69.23, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: JCPFHRAFMALJIB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 538.78, ALogP 5.56, HBA 8, HBD 1, PSA 65.99, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)COc3cc(Cl)ccc32)CC1
InChIKey: DGSHPJLBUMARIJ-KOMQPUFPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 457.98, ALogP 2.07, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCOc3cc(Cl)ccc32)CC1
InChIKey: ZGJAARUZRWEZBP-JCNLHEQBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 444, ALogP 2.54, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CCc3cc(Cl)ccc32)CC1
InChIKey: FOTKDIPZHXYRCS-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 456.01, ALogP 2.62, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCCc3cc(Cl)ccc32)CC1
InChIKey: TXZMCETXZQEIQB-RUCARUNLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 442.03, ALogP 3.1, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: XUKROCVZGZNGSI-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(CCF)n2)cc1
InChIKey: LBRODLJSFLEILM-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.45, ALogP 3.13, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ZPHDWPCDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst3 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1637.91
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCNCC2)CCCCC1
InChIKey: YFQFHHCYQKYDBC-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL51
Assay: Inhibition of human HCN2 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.49, ALogP 2.42, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIKey: CBTLHSMHNIHVBP-QMMMGPOBSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa PAO1 MW1 (pUM15) LasR assessed as inhibition of OdDHL-induced quorum sensing activation after 8 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 229.3, ALogP 0.89, HBA 4, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIKey: DTKPMZLHSRTKNJ-AWEZNQCLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa PAO1 MW1 (pUM15) LasR after 8 hrs by beta-galactosidase reporter gene assay relative to OdDHL
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 313.46, ALogP 3.23, HBA 4, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: YVEPCRMWSAAWMS-RIYZIHGNSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 503.96, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccccc1Br)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: ZUMLKTASSKFUKL-WYMLVPIESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 548.41, ALogP 6.15, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: YXNNODYJPHMGGQ-RIYZIHGNSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 548.41, ALogP 6.15, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: LOKQCBKLWIHJHQ-FMIVXFBMSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 538.4, ALogP 6.69, HBA 3, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: HWBMJMGWPHJILX-KPKJPENVSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 538.4, ALogP 6.69, HBA 3, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): COc1cccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)c1
InChIKey: WXJTUZBQJKNORV-GXDHUFHOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 499.54, ALogP 5.39, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1
InChIKey: JKIIACFVWBANDY-OQLLNIDSSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499.54, ALogP 5.39, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1OC
InChIKey: GOFVWKFVLNCYPN-NTEUORMPSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 529.56, ALogP 5.4, HBA 5, HBD 2, PSA 94.09, QED 0.25
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1
InChIKey: CTHXWTWENWSISP-RVDMUPIBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 483.54, ALogP 5.69, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1
InChIKey: AEMWRIGKOGGMDH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta release
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 389.88, ALogP 3.62, HBA 5, HBD 2, PSA 84.34, QED 0.76
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@@H](O)CN.Cl
InChIKey: WABOPISTAPYJDC-LMOVPXPDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta release
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.97, ALogP 2.65, HBA 6, HBD 4, PSA 113.4, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)CN.Cl
InChIKey: WABOPISTAPYJDC-UNTBIKODSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta release
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.97, ALogP 2.65, HBA 6, HBD 4, PSA 113.4, QED 0.5
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QIXXUKXLULSIND-REMOFRLVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst3 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1614.87
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QIXXUKXLULSIND-TTZRXDBLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst3 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1614.87
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PPMRXEMNCQTEFU-DQMVLKBGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst3 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1648.93
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PPMRXEMNCQTEFU-RPZSHQLJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst3 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1648.93
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PCOKLAQIKLJNCC-TUQJLTHMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst3 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1678.96
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PCOKLAQIKLJNCC-PPQOTRBLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst3 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1678.96
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-VJLATZRLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZWDCQOWLWNRGRH-LWNGEPAASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst3 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1090.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QGPLCSNQORHDTQ-UVDDJNJYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst3 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1120.37
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QGPLCSNQORHDTQ-VQFDOSOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst3 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1120.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: FJUMAPNPNSYMAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 463.49, ALogP 5.37, HBA 8, HBD 2, PSA 120.63, QED 0.39
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: FFLVHWGDEYLFKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 479.56, ALogP 5.73, HBA 8, HBD 2, PSA 111.4, QED 0.34
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c2cc1OC
InChIKey: QPJTXOPHNPRKOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 484.43, ALogP 6.1, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(C)(C)C)c4)c3)c2cc1OC
InChIKey: XLDWUSQMDJOMMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 472.55, ALogP 6.38, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)c1
InChIKey: ILRHFINBZIHVAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 446.46, ALogP 5.09, HBA 7, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)c2cc1OC
InChIKey: SUAVWHXDRSHRAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 450.88, ALogP 5.74, HBA 6, HBD 2, PSA 94.6, QED 0.39
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(C(C)(C)C)cc4)c3)c2cc1OC
InChIKey: BWKRBEKNGFHQLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 472.55, ALogP 6.38, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC
InChIKey: LFWLHYKPWIJSBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 518.88, ALogP 6.76, HBA 6, HBD 2, PSA 94.6, QED 0.29