lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(OC)c(OC)c1)S2
InChIKey: QHLUEYJHHFKGGV-HMAPJEAMSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 455.58, ALogP 3.86, HBA 6, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIKey: BVQSTJFZRIGREY-JWGURIENSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 423.58, ALogP 4.62, HBA 4, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(C)cc1)S2
InChIKey: GXHIGQGWYQGHIN-KQWNVCNZSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 437.61, ALogP 4.93, HBA 4, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)S2
InChIKey: NUCLMBZORIKRLO-BKUYFWCQSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(C)cc1)S2
InChIKey: GAXDNYTWZRXOEK-XKZIYDEJSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 421.57, ALogP 4.29, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C\c1cccc(Cl)c1
InChIKey: DFDIBHUZIHUSAX-STZFKDTASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIKey: NSFXNYRTFOGQJW-BKUYFWCQSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 407.54, ALogP 3.99, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1C)S2
InChIKey: FQKAVFJMJRUZJG-HMAPJEAMSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 421.57, ALogP 4.29, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1OC)S2
InChIKey: BKWZAHOLBACJIV-HMAPJEAMSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 437.57, ALogP 3.99, HBA 5, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2
InChIKey: SNWYWCATTRKMFA-MTJSOVHGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2
InChIKey: WFXQSSYJYIVJOQ-MTJSOVHGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2
InChIKey: MIKXUARWWNWLNR-NDENLUEZSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 443.52, ALogP 4.26, HBA 4, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2
InChIKey: LFXUVASFWMONBG-MTJSOVHGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 443.52, ALogP 4.26, HBA 4, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc3ccccc13)S2
InChIKey: QPZZKOMZVLEYLS-XYGWBWBKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 457.6, ALogP 5.14, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc3ccccc3c1)S2
InChIKey: LPQIKYWPLVZCAS-MYYYXRDXSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.6, ALogP 5.14, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)C(Cc1ccccc1F)S2
InChIKey: GJOKBHBAUQVYFQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 427.55, ALogP 3.7, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-OJSPLJLUSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-WBRURWICSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: FZSWPUOTMIRFQO-HMAPJEAMSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.56, ALogP 4.52, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): CN(C)CCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: BWWZBAPDCWXGKS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.46, ALogP 2.24, HBA 9, HBD 0, PSA 90.44, QED 0.43
Compound (SMILES): c1cnc2ccc(Cn3nnc4ncc(-c5cnn(CCN6CCCC6)c5)nc43)cc2c1
InChIKey: TZEHZNXZLKHMQY-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 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 425.5, ALogP 2.78, HBA 9, HBD 0, PSA 90.44, QED 0.41
Compound (SMILES): O=C1CCCN1CCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: MZJGVMSBISATEQ-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 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.48, ALogP 2.3, HBA 9, HBD 0, PSA 107.51, QED 0.4
Compound (SMILES): c1cnc2ccc(Cn3nnc4ncc(-c5cnn([C@@H]6CCNC6)c5)nc43)cc2c1
InChIKey: APDIXVQXPVLGGS-QGZVFWFLSA-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 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 397.45, ALogP 2.22, HBA 9, HBD 1, PSA 99.23, QED 0.5
Compound (SMILES): c1cnc2ccc(Cn3nnc4ncc(-c5cnn(C6CCNCC6)c5)nc43)cc2c1
InChIKey: IFAQDDNLMPFIAG-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 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 411.47, ALogP 2.61, HBA 9, HBD 1, PSA 99.23, QED 0.49
Compound (SMILES): c1cnc2ccc(Cn3nnc4nccnc43)cc2c1
InChIKey: RLFXAXXSQHSTFS-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 262.28, ALogP 1.82, HBA 6, HBD 0, PSA 69.38, QED 0.55
Compound (SMILES): Cc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: WJNDOCURIXGUPV-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 276.3, ALogP 2.13, HBA 6, HBD 0, PSA 69.38, QED 0.56
Compound (SMILES): Nc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: ROQBRRPMJTVERD-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 = 15 nM (pChEMBL 7.820000171661377)
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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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: 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 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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.31, ALogP 2.62, HBA 6, HBD 1, PSA 76.2, QED 0.63
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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.34, ALogP 2.92, HBA 6, HBD 0, PSA 65.2, QED 0.57
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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 322.3, ALogP 1.54, HBA 7, HBD 0, PSA 77.97, 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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 357.8, ALogP 2.93, HBA 4, HBD 3, PSA 90.79, QED 0.74
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: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
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: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
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: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
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: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
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: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
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: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1908 nM (pChEMBL 5.71999979019165)
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: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
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: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
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: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1624 nM (pChEMBL 5.789999961853027)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
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: 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 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: 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 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: 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 526.49, ALogP 4.28, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: UEMKNKCKJCNUSX-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 = 50.12 nM (pChEMBL 7.300000190734863)
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: 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 = 10 nM (pChEMBL 8)
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: 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 = 5.012 nM (pChEMBL 8.300000190734863)
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: 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 = 251.19 nM (pChEMBL 6.599999904632568)
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: 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 = 251.19 nM (pChEMBL 6.599999904632568)
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: 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 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: 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 = 316.23 nM (pChEMBL 6.5)
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: 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 = 199.53 nM (pChEMBL 6.699999809265137)
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: 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 = 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: 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 = 501.19 nM (pChEMBL 6.300000190734863)
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: 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 = 398.11 nM (pChEMBL 6.400000095367432)
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: 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 = 630.96 nM (pChEMBL 6.199999809265137)
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: 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 = 2511.89 nM (pChEMBL 5.599999904632568)
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: 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 = 398.11 nM (pChEMBL 6.400000095367432)
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: 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 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: 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 = 31.62 nM (pChEMBL 7.5)
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: 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 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: 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 = 39.81 nM (pChEMBL 7.400000095367432)
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: 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 = 50.12 nM (pChEMBL 7.300000190734863)
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: 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 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: 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 = 5.012 nM (pChEMBL 8.300000190734863)
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: 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)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: GSQPHXFZLYFUQD-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 = 31.62 nM (pChEMBL 7.5)
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: 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 = 125.89 nM (pChEMBL 6.900000095367432)
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: 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 = 6.31 nM (pChEMBL 8.199999809265137)
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: 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 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: 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 = 31.62 nM (pChEMBL 7.5)
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: 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 = 25.12 nM (pChEMBL 7.599999904632568)
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: 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 = 0.631 nM (pChEMBL 9.199999809265137)
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: 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 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: 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 = 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: 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 = 630.96 nM (pChEMBL 6.199999809265137)
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 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
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 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
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 = 11200 nM (pChEMBL 4.949999809265137)
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), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: KWZXRCBCAYLKPI-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR assessed as EIF2AK2 phosphorylation
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.9, ALogP 4, HBA 5, HBD 1, PSA 77.04, 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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate after 5 to 60 mins by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
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(F)c2F)c2c(N)ncnc21
InChIKey: JCUSVFKWUQBVHH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells after 2 hrs by Western blotting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.43, ALogP 3.77, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Cc4cc(F)ccc4F)cc3)c12
InChIKey: OYPSWGQEIRWPRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 396.42, ALogP 4.4, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: VNDDOAWIHYNTOI-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 462.58, ALogP 5.74, HBA 5, HBD 1, PSA 72.11, QED 0.37
Compound (SMILES): Nc1ncc(-c2cn[nH]c2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: NXZHFEXEUNSRPZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin)
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 451.56, ALogP 5.07, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1
InChIKey: LIGGMBSSOOVGAE-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.58, ALogP 5.08, HBA 6, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Nc1nccc2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: ZDMNFWRMUCKWCS-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 385.49, ALogP 4.68, HBA 4, HBD 1, PSA 59.22, QED 0.56
Compound (SMILES): Nc1nccc2scc(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12
InChIKey: YDRLBYPQASBCQA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin)
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 421.47, ALogP 4.96, HBA 4, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21
InChIKey: NAVYMHNQQHXBIP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells after 2 hrs by Western blotting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.44, ALogP 3.63, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(F)cc2)c2c(N)ncnc21
InChIKey: GLWXZSGYBQBVEI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells after 2 hrs by Western blotting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.45, ALogP 3.49, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) using [3H]-SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by Topcount reader analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
InChIKey: ROHQGHWNUHVBHY-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 554.7, ALogP 2.71, HBA 10, HBD 5, PSA 149.69, QED 0.24
Compound (SMILES): C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
InChIKey: IBFBTAMLGWTKQS-ZYWWQZICSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 580.73, ALogP 3.26, HBA 10, HBD 5, PSA 149.69, QED 0.16
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CKMLVERJYCAQQK-DWCTZGTLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 630.79, ALogP 4.28, HBA 10, HBD 5, PSA 149.69, QED 0.14
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: GEJILRRXJVSBCM-TWBCTODHSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Competitive inhibition of SUV39H1 (unknown origin) using histone-H3 (1 to 21) as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of SAM
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.45, ALogP -0.98, HBA 11, HBD 5, PSA 168.64, QED 0.35
Compound (SMILES): O=C(c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
InChIKey: OTADGXGGNIAKDM-UHFFFAOYSA-N
Target: Histone H4 (SINGLE PROTEIN), Homo sapiens
UniProt: P62805
Assay: Binding affinity to fluorescein-labeled Histone H4(1-20) by spectrofluorometry
Measurement: Kd = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 552.59, ALogP 7.14, HBA 5, HBD 4, PSA 115.73, QED 0.13
Compound (SMILES): O=C(NN=C1C=CC(=NOS(=O)(=O)c2ccccc2)C=C1)c1cc2ccccc2cc1O
InChIKey: RXNFTGOAZGNBAW-VEAPLJLUSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells using Histone H4(1-20) substrate preincubated for 5 mins measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 447.47, ALogP 3.52, HBA 7, HBD 2, PSA 117.42, QED 0.46
Compound (SMILES): Cn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O
InChIKey: JOBGEKFFHGDIPU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 278.27, ALogP 2.14, HBA 5, HBD 0, PSA 65.1, QED 0.36