lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc(-c2cc(F)c3nnc(C(F)(F)c4ccc5ncccc5c4)n3c2)s1
InChIKey: NKYMWVLKAPEFNR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 411.41, ALogP 4.99, HBA 6, HBD 0, PSA 55.97, QED 0.42
Compound (SMILES): Fc1cc(-c2cscn2)cn2c(C(F)(F)c3ccc4ncccc4c3)nnc12
InChIKey: SSQPOXFZVULSCX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.38, ALogP 4.68, HBA 6, HBD 0, PSA 55.97, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(F)c3nnc(C(F)(F)c4ccc5ncccc5c4)n3c2)cn1
InChIKey: AZUNFKVFWFSGIH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.36, ALogP 3.96, HBA 6, HBD 0, PSA 60.9, QED 0.46
Compound (SMILES): Fc1cc(-c2cnn(C3CC3)c2)cn2c(C(F)(F)c3ccc4ncccc4c3)nnc12
InChIKey: AIFBTSOHUKCCPN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.4, ALogP 4.76, HBA 6, HBD 0, PSA 60.9, QED 0.42
Compound (SMILES): Cn1cc(-c2cc(F)c3nnc(Cc4ccc5ncccc5c4)n3c2)cn1
InChIKey: RSYQUPWEDGBZLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.38, ALogP 3.41, HBA 6, HBD 0, PSA 60.9, QED 0.5
Compound (SMILES): COc1cnc2ccc(Cc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1
InChIKey: QMMOLPPSCMSZOG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.41, ALogP 3.42, HBA 7, HBD 0, PSA 70.13, QED 0.47
Compound (SMILES): Cn1cc(-c2cc(F)c3nnc(Cc4ccc5ncc(O)cc5c4)n3c2)cn1
InChIKey: QWXKGCDEWNJQJC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 374.38, ALogP 3.11, HBA 7, HBD 1, PSA 81.13, QED 0.52
Compound (SMILES): Cn1cc(-c2cc(F)c3nnc(Cc4ccc5nccnc5c4)n3c2)cn1
InChIKey: OOPMTQUFLBFANM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 359.37, ALogP 2.8, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccc(Cc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2s1
InChIKey: RYEFJCNUDASWPH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.46, ALogP 3.43, HBA 8, HBD 1, PSA 90, QED 0.48
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIKey: IQDYBIOBYSQBQY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 236.23, ALogP 0.59, HBA 3, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc(NC(=O)/C=C\C(=O)O)cc(C(N)=O)c1
InChIKey: ZUAZETGGBTXNJO-IHWYPQMZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.24, ALogP 0.37, HBA 4, HBD 3, PSA 118.72, QED 0.66
Compound (SMILES): Cc1ccc(C(N)=O)cc1NC(=O)/C=C\C(=O)O
InChIKey: IZYWDHWSSJLIAL-PLNGDYQASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.24, ALogP 0.67, HBA 3, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): COc1ccc(C(N)=O)cc1NC(=O)/C=C\C(=O)O
InChIKey: BHTWOIYWJWZADO-PLNGDYQASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.24, ALogP 0.37, HBA 4, HBD 3, PSA 118.72, QED 0.66
Compound (SMILES): NC(=O)c1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIKey: PDXYZWLCNNSKBX-WAYWQWQTSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): C/C(=C/C(=O)O)C(=O)Nc1cccc(C(N)=O)c1
InChIKey: LIPKKIQXIGUIAW-ALCCZGGFSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.24, ALogP 0.75, HBA 3, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): C/C(=C/C(=O)Nc1cccc(C(N)=O)c1)C(=O)O
InChIKey: CTKOBEGVTXMWHC-ALCCZGGFSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.24, ALogP 0.75, HBA 3, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): COC(CC(=O)O)C(=O)Nc1cccc(C(N)=O)c1
InChIKey: SAHIBECKQDNWLQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 266.25, ALogP 0.21, HBA 4, HBD 3, PSA 118.72, QED 0.68
Compound (SMILES): CC(C)(CC(=O)Nc1cccc(C(N)=O)c1)C(=O)O
InChIKey: FFWRNUAXDISSJF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD8 catalytic domain (1611 to 1801 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.28, ALogP 1.22, HBA 3, HBD 3, PSA 109.49, QED 0.74
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2CC2C(=O)O)c1
InChIKey: RHPADPRZKCJXCF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD8 catalytic domain (1611 to 1801 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.24, ALogP 0.44, HBA 3, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2=C(C(=O)O)CCC2)c1
InChIKey: FDQXEDMRIBACLZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD8 catalytic domain (1611 to 1801 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 274.28, ALogP 1.29, HBA 3, HBD 3, PSA 109.49, QED 0.77
Compound (SMILES): CC1=C(C)C(=O)N(c2cccc(C(N)=O)c2)C1=O
InChIKey: DWVKVUXOQWIDLK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.25, ALogP 1, HBA 3, HBD 1, PSA 80.47, QED 0.79
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCCC(=O)O)c1
InChIKey: HPBCPSNBTRKOJM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 250.25, ALogP 0.98, HBA 3, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CNC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIKey: FYQRBLGGKLIYRQ-WAYWQWQTSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.25, ALogP 0.03, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): CNC(=O)/C=C/C(=O)Nc1cccc(C(N)=O)c1
InChIKey: FYQRBLGGKLIYRQ-AATRIKPKSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 247.25, ALogP 0.03, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC2)c1
InChIKey: DDKHNAWVXVRNGN-SREVYHEPSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 287.32, ALogP 0.9, HBA 3, HBD 2, PSA 92.5, QED 0.81
Compound (SMILES): CCN(CC)C(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIKey: GXRXZUZPHAEMRS-HJWRWDBZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.34, ALogP 1.15, HBA 3, HBD 2, PSA 92.5, QED 0.77
Compound (SMILES): COC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIKey: KXULAXICDCSUDZ-WAYWQWQTSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 248.24, ALogP 0.45, HBA 4, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): CC(=O)CCC(=O)Nc1cccc(C(N)=O)c1
InChIKey: LIBUWWGWCQPXRH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 234.25, ALogP 1.09, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CC(=O)CCCC(=O)Nc1cccc(C(N)=O)c1
InChIKey: HLJHJJBBTANZJT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 248.28, ALogP 1.48, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2CCC(=O)C2)c1
InChIKey: NOUHDIGVTNVJLV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 246.27, ALogP 1.09, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(NC(=O)NCP(=O)(O)O)c(C(=O)O)s2)cc1
InChIKey: UAQTTWNSQDVXIG-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 386.32, ALogP 2.38, HBA 5, HBD 5, PSA 145.19, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@H](C(=O)O)c3ccc(O)cc3)c(C(=O)O)s2)cc1
InChIKey: QDJPZXKTPYTUQX-KRWDZBQOSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 442.45, ALogP 3.77, HBA 6, HBD 5, PSA 145.19, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@H](C(=O)O)c3ccc(OC)cc3)c(C(=O)O)s2)cc1
InChIKey: FXOPHYMTZNLCBI-SFHVURJKSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 456.48, ALogP 4.08, HBA 6, HBD 4, PSA 134.19, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@H](C(=O)O)c3ccc(Cl)cc3)c(C(=O)O)s2)cc1
InChIKey: YLTXPWPNUWMZRP-KRWDZBQOSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 460.9, ALogP 4.72, HBA 5, HBD 4, PSA 124.96, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@@H](CCc3ccccc3)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: FBRRJOBGJRBLDR-KRWDZBQOSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 454.5, ALogP 4.33, HBA 5, HBD 4, PSA 124.96, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@H](C(=O)O)C(C)C)c(C(=O)O)s2)cc1
InChIKey: TXGPIYBFGTWXPV-AWEZNQCLSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 392.43, ALogP 3.35, HBA 5, HBD 4, PSA 124.96, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@@H](CO)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: AATJAWNCNGXGCV-NSHDSACASA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 380.38, ALogP 1.69, HBA 6, HBD 5, PSA 145.19, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: GFMWPELIMBBMFB-NSHDSACASA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 407.4, ALogP 1.57, HBA 6, HBD 5, PSA 168.05, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: ONGKCSSYAOSNJT-IBGZPJMESA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.51, ALogP 4.42, HBA 5, HBD 5, PSA 140.75, QED 0.25
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: MGGJNGLZBDSWAA-NSHDSACASA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.42, ALogP 2.56, HBA 6, HBD 5, PSA 162.26, QED 0.41
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QJVVWDMOTQLOFS-INIZCTEOSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 426.45, ALogP 3.64, HBA 5, HBD 5, PSA 135.96, QED 0.39
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NACACQUUNGYMIF-INIZCTEOSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.45, ALogP 3.93, HBA 4, HBD 4, PSA 115.73, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C(=O)O)s2)c(C)c1
InChIKey: RYFBJWONIPULLC-SFHVURJKSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 454.5, ALogP 4.25, HBA 5, HBD 4, PSA 124.96, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCC1C(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)=C(C(=O)O)SC21
InChIKey: GQBBINCLLKVUPP-FDYSRKEFSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 468.53, ALogP 3.34, HBA 5, HBD 4, PSA 124.96, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1
InChIKey: GJULNOSFCCOKHH-SFHVURJKSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 396.47, ALogP 4.24, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): O=C(Nc1cc(-c2cccc(-c3ccccc3)c2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MFGKWRFPCVQFPI-QFIPXVFZSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 486.55, ALogP 5.6, HBA 4, HBD 4, PSA 115.73, QED 0.26
Compound (SMILES): O=C(Nc1cc(-c2cccc(-c3ccc(CO)cc3)c2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QQXCZIGTHLEUAQ-QHCPKHFHSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 516.58, ALogP 5.09, HBA 5, HBD 5, PSA 135.96, QED 0.21
Compound (SMILES): O=C(Nc1cc(-c2ccc(-c3ccccc3)cc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UNWFIVOFBXHJBY-QFIPXVFZSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 486.55, ALogP 5.6, HBA 4, HBD 4, PSA 115.73, QED 0.26
Compound (SMILES): O=C(Nc1cc(-c2ccc(-c3ccc(CO)cc3)cc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DMGQGBRBUVQOFT-QHCPKHFHSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 516.58, ALogP 5.09, HBA 5, HBD 5, PSA 135.96, QED 0.21
Compound (SMILES): O=C(Nc1cc(-c2ccc(-c3ccc(C(O)c4ccccc4[N+](=O)[O-])cc3)cc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XSOMANPBJVKCHV-CEBUJLNPSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 637.67, ALogP 6.59, HBA 7, HBD 5, PSA 179.1, QED 0.08
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)SCCNC(C)=O)c(C(=O)O)s2)cc1
InChIKey: LWQPAGFHLYPLGL-NRFANRHFSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 541.65, ALogP 4.25, HBA 7, HBD 4, PSA 133.83, QED 0.27
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O.[Br-]
InChIKey: ANTDPPIJLQNELK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for 30 mins by FRET based HTRF assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.62, ALogP 3.53, HBA 6, HBD 1, PSA 81.92, QED 0.25
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Br)ccc2c1=O.[Br-]
InChIKey: FWDNRBMZAJXAAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for 30 mins by FRET based HTRF assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 594.53, ALogP 4.15, HBA 6, HBD 1, PSA 81.92, QED 0.22
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O.[Br-]
InChIKey: LIVKTVDWASQYBY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for 30 mins by FRET based HTRF assay
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 568.07, ALogP 4.18, HBA 6, HBD 1, PSA 81.92, QED 0.23
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O.[Br-]
InChIKey: JBXNSUQULFZCSQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for 30 mins by FRET based HTRF assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 561.68, ALogP 4.31, HBA 6, HBD 1, PSA 81.92, QED 0.2
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Br)ccc2c1=O.[Br-]
InChIKey: JZQPSVQKVNRBQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for 30 mins by FRET based HTRF assay
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 622.58, ALogP 4.93, HBA 6, HBD 1, PSA 81.92, QED 0.18
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O.[Br-]
InChIKey: UBIGTPLMPUPFPJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for 30 mins by FRET based HTRF assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 596.12, ALogP 4.96, HBA 6, HBD 1, PSA 81.92, QED 0.18
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCNC(=O)c1cn(Cc2ccccc2)c2ccc(F)cc2c1=O.[Br-]
InChIKey: HZLVRTMQRFVWJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for 30 mins by FRET based HTRF assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 561.68, ALogP 4.31, HBA 6, HBD 1, PSA 81.92, QED 0.2
Compound (SMILES): CCCCCCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: WWFWXCONORSQAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for 30 mins by FRET based HTRF assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 329.49, ALogP 4.33, HBA 3, HBD 1, PSA 41.03, QED 0.73
Compound (SMILES): CC[C@@H]1SC2(CCNCC2)N(CCCCCCCCOc2ccc3cc(Cn4cc(C(=O)O)c(=O)c5cccc(F)c54)ccc3c2)C1=O
InChIKey: WYMRBWZIWVHPHT-XIFFEERXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Kd = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 673.85, ALogP 7.19, HBA 7, HBD 2, PSA 100.87, QED 0.14
Compound (SMILES): O=C1Cc2cc(Cc3ccccc3)ccc2C(=O)N1O
InChIKey: ZJCFPVKFAYBDGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.28, ALogP 2.19, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Cc1ccc(Cc2ccc3c(c2)CC(=O)N(O)C3=O)cc1
InChIKey: YYMSKTLAUBTLEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 281.31, ALogP 2.5, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(F)cc3)ccc2C(=O)N1O
InChIKey: YKPACIUDZAYGDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.27, ALogP 2.33, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(Cl)cc3)ccc2C(=O)N1O
InChIKey: PSTMPEQPXUWBFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 301.73, ALogP 2.84, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): O=C1Cc2cc(Cc3ccc(Br)cc3)ccc2C(=O)N1O
InChIKey: YSDFBAAATRVXEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.18, ALogP 2.95, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C1Cc2cc(Cc3ccc(C(F)(F)F)cc3)ccc2C(=O)N1O
InChIKey: UBHLPWPNFMBLAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.28, ALogP 3.21, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(F)cc3F)ccc2C(=O)N1O
InChIKey: RZPAXWYQFKRWJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.26, ALogP 2.47, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(C4CC4)cc3)ccc2C(=O)N1O
InChIKey: QWDXFBWNQGYOAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.35, ALogP 3.07, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccccc4)cc3)ccc2C(=O)N1O
InChIKey: FMWWGWLFONHVSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.38, ALogP 3.86, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4cccs4)cc3)ccc2C(=O)N1O
InChIKey: NKZFSAJZQUZCNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.41, ALogP 3.92, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O
InChIKey: NIHIMJQUTAHBQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 361.37, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: LDZDWFHYMVVXGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.39, ALogP 3.73, HBA 4, HBD 1, PSA 81.4, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: WFHYZGGDTNGHJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 373.41, ALogP 3.87, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: SNIUCNZTNKUGJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.47, ALogP 3.26, HBA 5, HBD 1, PSA 91.75, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: GUEVYQFBVKIPJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.46, ALogP 2.51, HBA 5, HBD 2, PSA 117.77, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: ZQLRXYMHSMKQGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.41, ALogP 2.96, HBA 4, HBD 2, PSA 100.7, QED 0.53
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4F)cc3)ccc2C(=O)N1O
InChIKey: CVVARHLYYGVUHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.36, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)ccc2C(=O)N1O
InChIKey: DQGUXVBONUSNHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 479.38, ALogP 5.9, HBA 3, HBD 1, PSA 57.61, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1F
InChIKey: UOKHEOBABIBETG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.4, ALogP 4.01, HBA 4, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.O=C1Cc2cc(Cc3ccc(-c4ccncc4)cc3)ccc2C(=O)N1O
InChIKey: VRJSVVMRORQALQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.37, ALogP 3.25, HBA 4, HBD 1, PSA 70.5, QED 0.58
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3C[C@H]2C)cc1NC(C)=O
InChIKey: WCESRWVTCVMYMU-GFCCVEGCSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.46, ALogP 2.8, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(C)=O
InChIKey: VOLHFSWZCSFABX-CYBMUJFWSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.49, ALogP 3.19, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=S)NCC(=O)O
InChIKey: UKDSSZLSAYKMKY-CYBMUJFWSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.58, ALogP 2.6, HBA 6, HBD 3, PSA 117.2, QED 0.52
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)NCC(=O)O
InChIKey: WMUPLNKGZUYFRQ-CYBMUJFWSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.51, ALogP 2.44, HBA 6, HBD 3, PSA 134.27, QED 0.57
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)COC(C)=O
InChIKey: ATZDFFVQPCJAEU-CQSZACIVSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.52, ALogP 2.74, HBA 7, HBD 1, PSA 111.24, QED 0.63