lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: ROQBRRPMJTVERD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 277.29, ALogP 1.4, HBA 7, HBD 1, PSA 95.4, QED 0.59
Compound (SMILES): CCNc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: ZCPQOAVPCMNWRI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.35, ALogP 2.25, HBA 7, HBD 1, PSA 81.41, QED 0.62
Compound (SMILES): OCCNc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: HBZSJPZNEMQXCF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 321.34, ALogP 1.22, HBA 8, HBD 2, PSA 101.64, QED 0.57
Compound (SMILES): Cc1ccc(Cl)c2c1[nH]c1nc3nnc(Cc4ccc(O)cc4)n3nc12
InChIKey: SWKSTNAZNYFVLT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 364.8, ALogP 3.41, HBA 6, HBD 2, PSA 91.99, QED 0.5
Compound (SMILES): Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1
InChIKey: NBRHZLRAQNRJSZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.31, ALogP 2.62, HBA 6, HBD 1, PSA 76.2, QED 0.63
Compound (SMILES): Cc1nnc2ncc(-c3ccc(F)cc3)nn12
InChIKey: RPESHMNOVVZIAA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 229.22, ALogP 1.63, HBA 5, HBD 0, PSA 55.97, QED 0.64
Compound (SMILES): COc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1
InChIKey: SNSVJKJUAALDJX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 335.34, ALogP 2.92, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Fc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1
InChIKey: DLCPVOQYMPIPKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.31, ALogP 3.06, HBA 5, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1Cl
InChIKey: WJLLMZPAVIWDNV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.76, ALogP 3.28, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): O=c1ccn(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1
InChIKey: CGSYFLGADGACDT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.3, ALogP 1.54, HBA 7, HBD 0, PSA 77.97, QED 0.57
Compound (SMILES): Fc1ccc(-c2cnc3nnc(COc4cccnc4)n3n2)cc1
InChIKey: UDPWSNFKUBMCKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 322.3, ALogP 2.3, HBA 7, HBD 0, PSA 78.09, QED 0.57
Compound (SMILES): Fc1ccc(-c2cnc3nnc(COc4ccnc5ccsc45)n3n2)cc1
InChIKey: DZWZUPWXIBCAEV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 378.39, ALogP 3.51, HBA 8, HBD 0, PSA 78.09, QED 0.48
Compound (SMILES): Fc1ccc(-c2cnc3nnc(CSc4ncnc5[nH]ncc45)n3n2)cc1
InChIKey: LIZUGKAHGHZZIC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 379.38, ALogP 2.28, HBA 9, HBD 1, PSA 110.43, QED 0.37
Compound (SMILES): CNc1snc(SCc2nnc3ncc(-c4ccc(F)cc4)nn23)c1C(N)=O
InChIKey: NTGDDURYFNVYNC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.47, ALogP 2.21, HBA 10, HBD 2, PSA 123.98, QED 0.46
Compound (SMILES): Fc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1
InChIKey: KKIVWQQSFDGQSG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.36, ALogP 3.46, HBA 6, HBD 0, PSA 68.86, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2)cc1
InChIKey: JJWKCZCBEYPJAJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.36, ALogP 2.53, HBA 7, HBD 1, PSA 108.44, QED 0.53
Compound (SMILES): Cc1ccc(Cl)c2c1NC(=O)/C2=N\NC(=O)[C@@H](C)c1ccc(O)cc1
InChIKey: ROCGAPPSZYVLBK-JTQLQIEISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.8, ALogP 2.93, HBA 4, HBD 3, PSA 90.79, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O
InChIKey: WTAKMFPLRDDHGJ-XNIJJKJLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP -0.79, HBA 10, HBD 4, PSA 144.23, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccncc2)[C@@H](O)[C@H]1O
InChIKey: DVGNXNWESGQUQH-XNIJJKJLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP -0.79, HBA 10, HBD 4, PSA 144.23, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2cccs2)[C@@H](O)[C@H]1O
InChIKey: SWJIQXDGEABTKW-SDBHATRESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 362.42, ALogP -0.12, HBA 10, HBD 4, PSA 131.34, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccco2)[C@@H](O)[C@H]1O
InChIKey: JJWOKZQYDKZTIB-SDBHATRESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.35, ALogP -0.59, HBA 10, HBD 4, PSA 144.48, QED 0.48
Compound (SMILES): C=CCN(Cc1cccc(N)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QTQQUBWHRKRUKU-WVSUBDOOSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.47, ALogP 0.3, HBA 10, HBD 4, PSA 148.57, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JTAHEIJADDRTHP-XNIJJKJLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.53, ALogP 0.68, HBA 11, HBD 4, PSA 157.64, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCCCNC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: UNINIIPJKGGTGN-WVSUBDOOSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 457.49, ALogP -0.07, HBA 11, HBD 5, PSA 169.67, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: DZPNZRVCSYHHRB-WVSUBDOOSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 474.54, ALogP 1.08, HBA 11, HBD 4, PSA 157.64, QED 0.33
Compound (SMILES): CCOC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DMETVMZRZIRJBY-SDBHATRESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 412.47, ALogP -0.1, HBA 11, HBD 4, PSA 157.64, QED 0.43
Compound (SMILES): CC(C)N(CCCNC(=O)OCc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RYZMHHMRBGXDJC-ZDXOVATRSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 499.57, ALogP 1.05, HBA 11, HBD 4, PSA 160.88, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: QQWPAOUSCXGRRF-HAXDFEGKSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.54, ALogP 0.51, HBA 10, HBD 4, PSA 148.41, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: LISRMVGDHJMLKQ-KHTYJDQRSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 444.52, ALogP 0.58, HBA 10, HBD 4, PSA 148.41, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)c2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIKey: WVMXDZOQYTUQOW-AGFSROSKSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 494.58, ALogP 1.73, HBA 10, HBD 4, PSA 148.41, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: BKKHEFHWVXCOJD-HAXDFEGKSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 458.54, ALogP 1.57, HBA 10, HBD 4, PSA 148.41, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCOC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: OJASOWMUIKURAU-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.52, ALogP 1.4, HBA 11, HBD 4, PSA 157.64, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)NCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: LXPZLICTVQWCKP-WVSUBDOOSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 473.56, ALogP 0.65, HBA 10, HBD 5, PSA 160.44, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)NCc2ccco2)[C@@H](O)[C@H]1O
InChIKey: XIGPBQGGVKAIOK-SCFUHWHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 463.52, ALogP 0.24, HBA 11, HBD 5, PSA 173.58, QED 0.28
Compound (SMILES): CCCNC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YFKTZOYURHTAIS-XNIJJKJLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.52, ALogP -0.14, HBA 10, HBD 5, PSA 160.44, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O
InChIKey: JXJWGLKBXSFYNE-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 465.58, ALogP 0.78, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: QXFPNNTUVJVVLF-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 459.53, ALogP 0.97, HBA 10, HBD 5, PSA 160.44, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: ZVEFVGBDFYZLDZ-SCFUHWHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 445.51, ALogP 0.58, HBA 10, HBD 5, PSA 160.44, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: OLDMYPDEEDNWAW-WVSUBDOOSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.56, ALogP 1.36, HBA 10, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: INBWFQMVGLHKHO-WGQQHEPDSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 501.61, ALogP 2.1, HBA 10, HBD 5, PSA 160.44, QED 0.28
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(C(C)(C)C)cc2)[C@@H](O)[C@H]1O
InChIKey: IFQXKTOKXBFACJ-ZDXOVATRSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.67, ALogP 2.73, HBA 10, HBD 5, PSA 146.45, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: JHOPUUXSVMTKFA-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 493.98, ALogP 1.63, HBA 10, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(Br)cc2)[C@@H](O)[C@H]1O
InChIKey: PVNMAKGUHIEHDB-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.43, ALogP 1.74, HBA 10, HBD 5, PSA 160.44, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(I)cc2)[C@@H](O)[C@H]1O
InChIKey: SAXPICDWVMYWFF-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 585.43, ALogP 1.58, HBA 10, HBD 5, PSA 160.44, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIKey: IRTSNZDRPMDCBC-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 527.53, ALogP 1.99, HBA 10, HBD 5, PSA 160.44, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIKey: QTNSZRSPWVSNCG-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 543.53, ALogP 1.87, HBA 11, HBD 5, PSA 169.67, QED 0.25
Compound (SMILES): CCc1ccccc1NC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZUAVYNGHCLODQP-QTQZEZTPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 487.59, ALogP 1.54, HBA 10, HBD 5, PSA 160.44, QED 0.28
Compound (SMILES): CCc1cccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: BLYMIDYJAYYDBZ-QTQZEZTPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.59, ALogP 1.54, HBA 10, HBD 5, PSA 160.44, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H]1O
InChIKey: VERRXSGYRJSGSO-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 495.51, ALogP 1.25, HBA 10, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIKey: JTVNFBAUSZIXOH-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 595.53, ALogP 3.01, HBA 10, HBD 5, PSA 160.44, QED 0.19
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc(F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: RLJYSFMWNSHSPL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 798.43, ALogP 6.95, HBA 8, HBD 2, PSA 93.16, QED 0.13
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc(Cl)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: RELNUIMSHHSYSY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 814.88, ALogP 7.47, HBA 8, HBD 2, PSA 93.16, QED 0.13
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc(Br)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: DGOMTRBHBFEUNG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 859.33, ALogP 7.58, HBA 8, HBD 2, PSA 93.16, QED 0.13
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc(C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: BGXSBQPQELZHHE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 848.44, ALogP 7.83, HBA 8, HBD 2, PSA 93.16, QED 0.12
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NCCCN6CCN(C)CC6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)c1
InChIKey: AMSQXXYYFNYRAR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 794.47, ALogP 7.12, HBA 8, HBD 2, PSA 93.16, QED 0.13
Compound (SMILES): CCc1cccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NCCCN6CCN(C)CC6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)c1
InChIKey: DMWSCNPDXXOOPB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 808.49, ALogP 7.38, HBA 8, HBD 2, PSA 93.16, QED 0.12
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc(C(C)(C)C)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: XFZLTUZBMRXPBL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 836.55, ALogP 8.11, HBA 8, HBD 2, PSA 93.16, QED 0.12
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: IWYTYDQYKZSAOE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 864.43, ALogP 7.71, HBA 9, HBD 2, PSA 102.39, QED 0.12
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NCCCN6CCN(C)CC6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)c1
InChIKey: PKYQQOFXDYYXLL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 810.46, ALogP 6.82, HBA 9, HBD 2, PSA 102.39, QED 0.13
Compound (SMILES): CCOc1cccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NCCCN6CCN(C)CC6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)c1
InChIKey: VBGKQFHKGVVBBW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 824.49, ALogP 7.21, HBA 9, HBD 2, PSA 102.39, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: LPHIWCBAJGQIIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonworksHT assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 540.51, ALogP 5.05, HBA 5, HBD 0, PSA 70.16, QED 0.53
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C3CCN(C(=O)NS(=O)(=O)c4ccc(N(C)C)cc4)CC3)CC2)c1Cl
InChIKey: CYAXTHULEFHIMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonworksHT assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 569.56, ALogP 4.77, HBA 6, HBD 1, PSA 82.19, QED 0.54
Compound (SMILES): O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1
InChIKey: SDPQHMHFTWVGGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiological ion flux assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 512.46, ALogP 3.98, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C3CCN(S(=O)(=O)NC(=O)c4ccccc4)CC3)CC2)c1Cl
InChIKey: DJGWTFPDOGEBKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiological ion flux assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.49, ALogP 4.28, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1Cl
InChIKey: CBWRUNBHLXXKIT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.8, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1cccc(C(=O)NCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: WOCAUAGFAOCBHT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 423.34, ALogP 4.28, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: UEMKNKCKJCNUSX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.47, ALogP 4.54, HBA 5, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): O=C(c1c[nH]c(=O)c2ccccc12)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: CCJZAFYMSHLKFH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.43, ALogP 4.98, HBA 4, HBD 1, PSA 65.64, QED 0.55
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C3CCN(C(=O)c4cccc(S(C)(=O)=O)c4)CC3)CC2)c1Cl
InChIKey: ATPAZLJUTRYFNR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.5, ALogP 4.85, HBA 5, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): O=C(O)COc1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: AEWQIKDEAWAPPV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 507.41, ALogP 4.6, HBA 5, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: RIEFZSRXHBEIFW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.39, ALogP 4.84, HBA 4, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): O=C(O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: CSSKAGWIWQOQME-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiological ion flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.39, ALogP 4.84, HBA 4, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): O=C(c1ccc(-c2noc(=O)[nH]2)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: QAXGZLPJWOSHHV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.41, ALogP 4.48, HBA 6, HBD 1, PSA 91.67, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2nn[nH]n2)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: NQTXEWZDVUMZDO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 501.42, ALogP 4.32, HBA 6, HBD 1, PSA 87.24, QED 0.56
Compound (SMILES): O=C(O)CCCS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: PDJBLXDNFLXACI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 583.53, ALogP 4.78, HBA 6, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): O=C(O)CCNc1ccccc1C(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: VDNHGXHYXNDCOW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.46, ALogP 5.03, HBA 5, HBD 2, PSA 82.11, QED 0.51
Compound (SMILES): O=C(O)CCCCn1nnc(-c2ccc(C(=O)N3CCC(N4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)CC3)cc2)n1
InChIKey: LGNOCEJCJLXMEA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 601.54, ALogP 5.05, HBA 8, HBD 1, PSA 113.68, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)N2CCC(N3CC[C@H](Oc4ccc(Cl)c(C)c4Cl)C[C@@H]3C(=O)O)CC2)cc1
InChIKey: UTVOOLLPUMDSJS-RBBKRZOGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.44, ALogP 5.21, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N2CCC(N3CC[C@@H](Oc4ccc(Cl)c(C)c4Cl)C[C@H]3C(=O)O)CC2)cc1
InChIKey: UTVOOLLPUMDSJS-IRLDBZIGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.44, ALogP 5.21, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)[C@H](C(=O)O)C2)c1
InChIKey: NXHYSNCNFYHMIU-NFBKMPQASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.48, ALogP 3.86, HBA 6, HBD 1, PSA 104.22, QED 0.58
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: MFJWXRIWIGLCGD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiological ion flux assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 512.46, ALogP 4.4, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: FGWSLMPEBIIYTF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 530.45, ALogP 4.54, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: LKFICSFQSQYFJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiological ion flux assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 546.9, ALogP 5.05, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: ZLPRNWIDJZJYMH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 542.49, ALogP 4.41, HBA 6, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: GDRRHBZSXZXDLL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.53, ALogP 4.47, HBA 6, HBD 1, PSA 82.19, QED 0.57
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: IGLADUDHPDHSRD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiological ion flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.49, ALogP 4.71, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1Cl)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: OSUVEVWOPQLILG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.9, ALogP 5.05, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): COc1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: UOWPMQNCLJZBEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiological ion flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.49, ALogP 4.41, HBA 6, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): CN(C)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: GSQPHXFZLYFUQD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.53, ALogP 4.47, HBA 6, HBD 1, PSA 82.19, QED 0.57
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: PHHPFXWDLDXLPN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 526.49, ALogP 4.71, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(Cl)c1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: ZFVQRQOPWCBDOI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.9, ALogP 5.05, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): N#Cc1cccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: NWUBEEIEKUQVJL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.47, ALogP 4.27, HBA 6, HBD 1, PSA 102.74, QED 0.61
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: AQIZHUDMGJRAMJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 580.46, ALogP 5.42, HBA 5, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)cc4Cl)CC3)CC2)cc1
InChIKey: STXMJDYUJFBELE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 526.49, ALogP 4.71, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1
InChIKey: HFWLILWGBZWYRI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.51, ALogP 5.02, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)cc4C)CC3)CC2)cc1
InChIKey: IGXXJZSHANKJAD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiological ion flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.07, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)cc4)CC3)CC2)cc1
InChIKey: RUMOWLXMMCFECC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 492.04, ALogP 4.05, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(F)c(F)c4)CC3)CC2)cc1
InChIKey: GKKYKABOCZBQRA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 493.58, ALogP 3.68, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: ZHFFVKDUHGOLEQ-HMAPJEAMSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 45 mins by orthogonal assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 497.59, ALogP 5.04, HBA 5, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): O=C1Nc2cc(C(=O)NCC3CCCN3)ccc2S/C1=C\c1ccccc1F
InChIKey: XTAPFQXNJJGUEV-ODLFYWEKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 45 mins by orthogonal assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.48, ALogP 3.39, HBA 4, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: YUQQALDDDNMMOJ-PDGQHHTCSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 45 mins by orthogonal assay
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 385.46, ALogP 3.2, HBA 4, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-BKUYFWCQSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 45 mins by orthogonal assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccccc2Cl)c2c(N)ncnc21
InChIKey: OTGQMOPRPFKJKL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 417.9, ALogP 4, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: KWZXRCBCAYLKPI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 417.9, ALogP 4, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): COc1cccc(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)c1
InChIKey: NSTSANFOMJOPFU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 413.48, ALogP 3.36, HBA 6, HBD 1, PSA 86.27, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 5 to 60 mins by LC-MS/MS analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: PXVQGBJMIQCDEX-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.44, ALogP 4.51, HBA 5, HBD 1, PSA 77.04, QED 0.45