lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nc(Nc2cc(NCCN)nnc2C(N)=O)ccc1F
InChIKey: LMIJWMKERJOIOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.37, ALogP 1.35, HBA 7, HBD 4, PSA 131.84, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8C(=O)O)[C@@H]7NC(C)=O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PLPYVXNPZDPGJJ-XVKLEQHPSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Inhibition of recombinant human hyaluronan binding domain of CD44 binding to immobilized polymeric hyaluronan by surface plasmon resonance assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1535.29
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%10C(=O)O)[C@@H]9NC(C)=O)O[C@@H]8C(=O)O)[C@@H]7NC(C)=O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: GEUBDIOSUZLMAX-ZWFIBOQLSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Inhibition of recombinant human hyaluronan binding domain of CD44 binding to immobilized polymeric hyaluronan by surface plasmon resonance assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 1914.61
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%12C(=O)O)[C@@H]%11NC(C)=O)O[C@@H]%10C(=O)O)[C@@H]9NC(C)=O)O[C@@H]8C(=O)O)[C@@H]7NC(C)=O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZKPVXCKWFSTZIT-OMUUTGNTSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Inhibition of recombinant human hyaluronan binding domain of CD44 binding to immobilized polymeric hyaluronan by surface plasmon resonance assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 2293.92
Compound (SMILES): Nc1cccc2c1CCNC2
InChIKey: ZSHCQIHYOFRGNI-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Inhibition of recombinant human hyaluronan binding domain of CD44 binding to immobilized polymeric hyaluronan by surface plasmon resonance assay
Measurement: IC50 = 6700000 nM (pChEMBL 2.1700000762939453)
Descriptors: MW 148.21, ALogP 0.91, HBA 2, HBD 2, PSA 38.05, QED 0.54
Compound (SMILES): Cc1nc[nH]c1CN1CCc2cccc(N)c2C1
InChIKey: IMWCZDDKZOUUNI-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Inhibition of recombinant human hyaluronan binding domain of CD44 binding to immobilized polymeric hyaluronan by surface plasmon resonance assay
Measurement: IC50 = 3500000 nM (pChEMBL 2.4600000381469727)
Descriptors: MW 242.33, ALogP 1.86, HBA 3, HBD 2, PSA 57.94, QED 0.79
Compound (SMILES): CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: RKILQDBEPHSTGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 442.57, ALogP 4.28, HBA 8, HBD 2, PSA 83.79, QED 0.49
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: RKILQDBEPHSTGP-IYARVYRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.57, ALogP 4.28, HBA 8, HBD 2, PSA 83.79, QED 0.49
Compound (SMILES): CC1(C)CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: ZEWPRVBMQMQROZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.6, ALogP 4.67, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CC1(C)CCCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)C1
InChIKey: DUHXDQPGUINDGD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.6, ALogP 4.67, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nc4)nc32)CC1
InChIKey: GTQSNWXKTIFPBY-UAPYVXQJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 442.57, ALogP 4.28, HBA 8, HBD 2, PSA 83.79, QED 0.49
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nn4)nc32)CC1
InChIKey: SIEQAYSHYKILTK-QAQDUYKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.56, ALogP 3.67, HBA 9, HBD 2, PSA 96.68, QED 0.49
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N)CC5)cn4)nc32)CC1
InChIKey: OPJBZLDDGJGVCQ-UAPYVXQJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.6, ALogP 4.8, HBA 8, HBD 2, PSA 97.78, QED 0.46
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc2)CC1
InChIKey: REZSMOYMCKDNEU-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.65, ALogP 5.4, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
InChIKey: AXXUSLKWELMYSS-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.64, ALogP 4.79, HBA 9, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc2F)CC1
InChIKey: AJFKYSBQAUFOAW-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 502.64, ALogP 5.54, HBA 8, HBD 1, PSA 75, QED 0.36
Compound (SMILES): COc1nc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)ccc1N1CCC(N(C)C)CC1
InChIKey: VFNJLPYDAYDGKC-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 514.68, ALogP 5.41, HBA 9, HBD 1, PSA 84.23, QED 0.37
Compound (SMILES): C[C@@H](O)CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
InChIKey: CQMZJAORBQTGTR-KCZVDYSFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.69, ALogP 4.55, HBA 10, HBD 2, PSA 108.12, QED 0.36
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCN(C(=O)CO)CC5)nn4)nc32)CC1
InChIKey: ICVHMFOFVOYFPB-IYARVYRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.6, ALogP 2.91, HBA 10, HBD 2, PSA 125.19, QED 0.42
Compound (SMILES): CS(=O)(=O)CC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
InChIKey: ZUNNOMIILKKVTF-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 534.69, ALogP 4.53, HBA 10, HBD 1, PSA 118.79, QED 0.38
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC6(CC5)CCS(=O)(=O)C6)nn4)nc32)CC1
InChIKey: NAYBZWXBFYYQSG-MXVIHJGJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 546.7, ALogP 4.67, HBA 10, HBD 1, PSA 118.79, QED 0.39
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC6(CCC(=O)N6)CC5)cn4)nc32)CC1
InChIKey: VCQXPLQAUTUUTC-MXVIHJGJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.65, ALogP 5.12, HBA 8, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COc1nc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)ccc1N1CCC2(CCC(=O)N2)CC1
InChIKey: GLVVTFVSJIVSIH-MXVIHJGJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 540.67, ALogP 5.13, HBA 9, HBD 2, PSA 110.09, QED 0.36
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1
InChIKey: BBUVDDPUURMFOX-SAABIXHNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: UGKRKUQKVQDHJB-GVAUOCQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 628.82, ALogP 1.85, HBA 8, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: UBVAWNXBDTXGKH-NFGXINMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 715.9, ALogP 0.32, HBA 10, HBD 8, PSA 220.18, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: XSDPUQAWFMPLIY-NFGXINMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 714.91, ALogP -0.28, HBA 10, HBD 8, PSA 225.97, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(N)=O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: SFSGPWBXHQUBIN-UXJRMCABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 877.05, ALogP -2.45, HBA 15, HBD 11, PSA 305.12, QED 0.11
Compound (SMILES): COc1ccccc1C(=O)NN
InChIKey: QMGXWNSSMGAHCA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 166.18, ALogP 0.3, HBA 3, HBD 2, PSA 64.35, QED 0.38
Compound (SMILES): c1ccc(-c2ccc(C3=Nn4c(nnc4-c4ccncc4)SC3)cc2)cc1
InChIKey: FOVULJIUJRINLS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.45, ALogP 4.37, HBA 6, HBD 0, PSA 55.96, QED 0.54
Compound (SMILES): c1ccc2c(C3=Nn4c(nnc4-c4ccncc4)SC3)cccc2c1
InChIKey: LHNTVDTYZJJHSC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.42, ALogP 3.85, HBA 6, HBD 0, PSA 55.96, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1
InChIKey: SCAVSOJMFSUENY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.35, ALogP 2.61, HBA 8, HBD 0, PSA 99.1, QED 0.54
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)nc12
InChIKey: NZWBYPUCGPIPHB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.48, ALogP 0.75, HBA 9, HBD 1, PSA 109.14, QED 0.68
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
InChIKey: AJNJTKPSLGJBIX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.44, ALogP 0.83, HBA 9, HBD 1, PSA 115.13, QED 0.7
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12
InChIKey: RMVSGWFTFSXFIS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 388.46, ALogP 0.4, HBA 9, HBD 2, PSA 117.93, QED 0.66
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc12
InChIKey: XUFWIFGAZIFAOQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.4, ALogP 0.08, HBA 9, HBD 3, PSA 134.92, QED 0.56
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc12
InChIKey: CJUMHULYGOVTNU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.48, ALogP 0.79, HBA 9, HBD 2, PSA 117.93, QED 0.66
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIKey: IOHYMAVRQPXNQM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.44, ALogP 1.59, HBA 8, HBD 1, PSA 105.9, QED 0.74
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12
InChIKey: LIVSCLDRZBLHMQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.47, ALogP 1.98, HBA 8, HBD 1, PSA 105.9, QED 0.73
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN)cc3)nc12
InChIKey: JRNRDDIKLSHPOP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.42, ALogP 0.05, HBA 9, HBD 3, PSA 140.71, QED 0.56
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: AKDFFBCMTVZHDB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.35, ALogP 0.46, HBA 8, HBD 2, PSA 128.68, QED 0.72
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NC(CO)C(C)C)cc3)nc12
InChIKey: PNAJPNITYVIHPP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.48, ALogP 1.11, HBA 9, HBD 3, PSA 134.92, QED 0.53
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN4CCOCC4)cc3)nc12
InChIKey: ALGIYGCMWHXAJQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.51, ALogP 0.42, HBA 10, HBD 2, PSA 127.16, QED 0.55
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCC(O)CO)cc3)nc12
InChIKey: LSYQTVVSPRYETN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1 (unknown origin) using casein as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.43, ALogP -0.56, HBA 10, HBD 4, PSA 155.15, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: GAOQGHGKECEBBK-VNRBZUKUSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 689.7
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OGQMVFMKRZZEEH-JVCXTPEFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of beta5 subunit of immunoproteasome (unknown origin) by active-site ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 703.73
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VMVVXXUNBWJIIZ-PTFKGFTKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 717.76
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: RSKYRPMOCHYBBE-JVCXTPEFSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 703.73
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: CFHYMTUYGRCJAV-PTFKGFTKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 717.76
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PKEANJOUYSERAO-XLKSJSKLSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 731.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: QHQFEEVMNRBZGH-NOAHSHBBSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 834.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VMNWBKJOXQEROK-GAKADHCDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 765.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VIWWVEXEYFBYDR-DRCYZRPYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 767.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cccc(-c2ccccc2)n1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: BBHXTNUZGBPZBK-UXQMSJBMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 842.89
Compound (SMILES): CNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PJAVIPGUMNKCGD-HRVVITOKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCCOCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ODIWGDQSSAWSIL-GKWCIWIWSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 583.58
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: WQAVPPWWLLVGFK-VTNASVEKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 580.68, ALogP 0.64, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: YZNLHMBZCSQAFM-CNZDGBQKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.51, ALogP 5.96, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1ccccc1F)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: QXZNNMGLAOGXEY-CNZDGBQKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.61, ALogP 4.79, HBA 4, HBD 2, PSA 99.07, QED 0.56
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: WZOODNFCOKHZIG-FXBOJIBUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.06, ALogP 5.31, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1ccc(Cl)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: KICJOBJZTVOHCM-FXBOJIBUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.06, ALogP 5.31, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: BNIWMFUACZLOPT-YQWIOWDRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 572.53, ALogP 6.52, HBA 4, HBD 2, PSA 99.07, QED 0.39
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: NZNGFBVHAHIICH-SLEJYSNSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 572.53, ALogP 6, HBA 4, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): CC(CN1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: XKKGFXATXJLNRX-KFFHQAPZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 586.56, ALogP 6.57, HBA 4, HBD 2, PSA 99.07, QED 0.37
Compound (SMILES): CC(Cc1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: IYEJXDBLROXAKV-KFFHQAPZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 586.56, ALogP 6.39, HBA 4, HBD 2, PSA 99.07, QED 0.37
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: GTJXZSWECBRXED-YQWIOWDRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: FLBKBGUJIVNPLN-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 571.64, ALogP 6.24, HBA 4, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(C3CC3)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DSJZCCXIYRELAE-RGRSNQPISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 543.71, ALogP 6.09, HBA 4, HBD 2, PSA 99.07, QED 0.42
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: IMOOIXYZIQOPFP-FDPMZEKSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.63, ALogP 5.36, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HUODNIWMUOVJRP-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 521.63, ALogP 5.36, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: XSFDICUHIRJKNV-YQWIOWDRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: LAYAAHDGXMINNI-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 538.09, ALogP 5.87, HBA 4, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): Cc1cccc(C2=N[C@]3(CC[C@@H](C(C)(C)C)CC3)N([C@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)c1
InChIKey: ULGSZNGTYNJRLT-BPSCLZNTSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 517.67, ALogP 5.52, HBA 4, HBD 2, PSA 99.07, QED 0.5
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(Cl)c(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: BYSLNFQJIKFUDA-YQWIOWDRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 572.53, ALogP 6.52, HBA 4, HBD 2, PSA 99.07, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: MNZZTNNRXMEJSU-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 521.63, ALogP 5.36, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: LYFGLCCTTARGAV-YMLOERMTSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 503.64, ALogP 5.22, HBA 4, HBD 2, PSA 99.07, QED 0.54
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(Cl)c2F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: OVQFWCPPWPQJRZ-QIUKKZFLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)ccc2F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: OAFIHEAHPLKWCR-QIUKKZFLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(OC(F)(F)F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: UARURYJDNJXKCJ-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 587.64, ALogP 6.11, HBA 5, HBD 2, PSA 108.3, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: CRQFAPRJNPZKRA-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 571.64, ALogP 6.24, HBA 4, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DVDHHKSQHIFYBY-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 587.64, ALogP 6.11, HBA 5, HBD 2, PSA 108.3, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2Cl)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: ZPEAKZQNWSSGFO-FDPMZEKSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 538.09, ALogP 5.87, HBA 4, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): C[C@H](c1ccc(C(=O)NCc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: PNKQRDZEXXNSKU-OQRJMNFJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 582.54, ALogP 5.76, HBA 6, HBD 2, PSA 116.23, QED 0.38
Compound (SMILES): C[C@H](c1ccc(C(=O)Nc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: PFOUJNFXNRYXCU-FYOXXRTDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.51, ALogP 6.08, HBA 6, HBD 2, PSA 116.23, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: XNOZTIIHBPWVBB-FLWSHOJRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 588.53, ALogP 5.49, HBA 5, HBD 3, PSA 119.3, QED 0.4
Compound (SMILES): C[C@H](c1ccc(C(=O)NC[C@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: XNOZTIIHBPWVBB-CTGQGWNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 588.53, ALogP 5.49, HBA 5, HBD 3, PSA 119.3, QED 0.4
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)C1CC1
InChIKey: LDKRBOJSAIJCMR-ZSADTWRWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 608.57, ALogP 6.15, HBA 6, HBD 2, PSA 116.23, QED 0.33
Compound (SMILES): CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: GUJUTYDTGYGUNR-OSOUPTDBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 596.56, ALogP 6.15, HBA 6, HBD 2, PSA 116.23, QED 0.34
Compound (SMILES): CCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: SGDOKPUSXQWQSV-XAPASHSMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 610.59, ALogP 6.54, HBA 6, HBD 2, PSA 116.23, QED 0.3
Compound (SMILES): CCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: FZPPAVQOCMHNEY-CZWFEPJWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 624.62, ALogP 6.93, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CCCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HFXHLNFJXQIPEB-YVNJXZLRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 638.64, ALogP 7.32, HBA 6, HBD 2, PSA 116.23, QED 0.23
Compound (SMILES): CC(C)C[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: LEUFFUTXGPDLGG-CZWFEPJWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 624.62, ALogP 6.79, HBA 6, HBD 2, PSA 116.23, QED 0.29
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: IAQIMCJCSHASIS-YVNJXZLRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 638.64, ALogP 7.18, HBA 6, HBD 2, PSA 116.23, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN(C)C)c2)n1
InChIKey: MHHOXOROYCKYPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 540.07, ALogP 4.32, HBA 9, HBD 2, PSA 95.09, QED 0.39
Compound (SMILES): CCN(CC)CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: NJQUPDARRLBPKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 568.12, ALogP 5.1, HBA 9, HBD 2, PSA 95.09, QED 0.31
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCC3)c2)n1
InChIKey: MGXZPQRGFPHJNB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 566.11, ALogP 4.85, HBA 9, HBD 2, PSA 95.09, QED 0.36
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCCC3)c2)n1
InChIKey: SQVQPFVHUAQBBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 2177 nM (pChEMBL 5.659999847412109)
Descriptors: MW 580.13, ALogP 5.24, HBA 9, HBD 2, PSA 95.09, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCOCC3)c2)n1
InChIKey: BBGCUUIMCGYMNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.11, ALogP 4.09, HBA 10, HBD 2, PSA 104.32, QED 0.36
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(C)CC3)c2)n1
InChIKey: ILYBFMOXMXGGJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 4706 nM (pChEMBL 5.329999923706055)
Descriptors: MW 595.15, ALogP 4, HBA 10, HBD 2, PSA 98.33, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3Cl)c2)CC1
InChIKey: YSRRCEKEYXILID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 653.18, ALogP 4.53, HBA 11, HBD 2, PSA 124.63, QED 0.3
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1
InChIKey: BKFLJXMODULWTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 2419 nM (pChEMBL 5.619999885559082)
Descriptors: MW 625.17, ALogP 3.36, HBA 11, HBD 3, PSA 118.56, QED 0.28
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)c2)n1
InChIKey: UZLAZBPSXWZCAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 849.37, ALogP 3.91, HBA 16, HBD 2, PSA 194.67, QED 0.14
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XIYBNXSKWUTRCW-LUHWTZLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase H274Y mutant using MU-NANA as substrate after 1 hr
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/C)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: AIBCSEZIBMKBSI-SOIKFHLCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) wild-type neuraminidase using MU-NANA as substrate after 1 hr
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 340.42, ALogP 0.38, HBA 4, HBD 4, PSA 126.04, QED 0.39