lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: JSGZGDDJOKLCEY-PFFMIVSTSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1477.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)C1)C1CCCCC1
InChIKey: HZGOIKMHTUCXAI-KWEJKZBISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1557.82
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
InChIKey: RPYLESOPIPCLOC-IJLYYPGQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1505.75
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: BCYVAJKIAWNFPS-WBVBMDTLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1265.44
Compound (SMILES): Fc1cc(-c2ccccc2)cn2c(Cc3ccc4ncccc4c3)nnc12
InChIKey: CUMHDHNJUGEJAV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.39, ALogP 4.67, HBA 4, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): Fc1cc(-c2ccccn2)cn2c(C(F)(F)c3ccc4ncccc4c3)nnc12
InChIKey: FNHHDCYFEVVVAX-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.36, ALogP 4.62, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): Cc1cc(-c2cc(F)c3nnc(C(F)(F)c4ccc5ncccc5c4)n3c2)on1
InChIKey: HVXVFLLQOKRETK-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.34, ALogP 4.52, HBA 6, HBD 0, PSA 69.11, QED 0.45
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 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 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 recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.4, ALogP 4.76, HBA 6, HBD 0, PSA 60.9, QED 0.42
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIKey: IQDYBIOBYSQBQY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 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 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 236.23, ALogP 0.59, HBA 3, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1ccc(C(N)=O)cc1NC(=O)/C=C\C(=O)O
InChIKey: BHTWOIYWJWZADO-PLNGDYQASA-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 264.24, ALogP 0.37, HBA 4, HBD 3, PSA 118.72, QED 0.66
Compound (SMILES): C/C(=C/C(=O)O)C(=O)Nc1cccc(C(N)=O)c1
InChIKey: LIPKKIQXIGUIAW-ALCCZGGFSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 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 0.75, 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 PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 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 = 2300 nM (pChEMBL 5.639999866485596)
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: 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 = 7300 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 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 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 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 0.44, 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 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 = 2900 nM (pChEMBL 5.539999961853027)
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 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 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 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 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 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 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 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 = 18700 nM (pChEMBL 4.730000019073486)
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 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 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 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 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 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 = 1600 nM (pChEMBL 5.800000190734863)
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 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 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: 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 = 1100 nM (pChEMBL 5.960000038146973)
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 PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 246.27, ALogP 1.09, HBA 3, HBD 2, PSA 89.26, QED 0.84
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: Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
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: Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
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: Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Kd = 72.44 nM (pChEMBL 7.139999866485596)
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: Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
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: Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
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: Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
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: Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 561.68, ALogP 4.31, HBA 6, HBD 1, PSA 81.92, QED 0.2
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: 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 = 60.26 nM (pChEMBL 7.21999979019165)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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 internal cleavage using HTS-1 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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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 RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 = 2000 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 = 1500 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 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 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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.52, ALogP 2.74, HBA 7, HBD 1, PSA 111.24, QED 0.63
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)COCC(=O)O
InChIKey: SJFSUWJIKIBVTD-AWEZNQCLSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.52, ALogP 2.27, HBA 7, HBD 2, PSA 131.47, QED 0.56
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)/C=C/C(=O)O
InChIKey: RGWCTWGYEBDCNH-VNDWYCCKSA-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 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.51, ALogP 2.81, HBA 6, HBD 2, PSA 122.24, QED 0.61
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)CCC(=O)O
InChIKey: JCBVIKZBKZLYFN-AWEZNQCLSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.52, ALogP 3.04, HBA 6, HBD 2, PSA 122.24, QED 0.62
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2CC(=O)O)cc1NC(C)=O
InChIKey: CIGIYKWNOXFSDY-UHFFFAOYSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.46, ALogP 1.77, HBA 6, HBD 3, PSA 131.03, QED 0.56
Compound (SMILES): COc1cnc2ccc(C(F)(F)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIKey: WTKKFHIXNHMTGS-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.37, ALogP 4.53, HBA 7, HBD 0, PSA 78.34, QED 0.42
Compound (SMILES): COc1cnc2ccc(C(F)(F)c3nnc4c(F)cc(-c5cscn5)cn34)cc2c1
InChIKey: PKBNSFDYLATYAR-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.41, ALogP 4.69, HBA 7, HBD 0, PSA 65.2, QED 0.42
Compound (SMILES): COc1cnc2ccc(C(F)(F)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1
InChIKey: IWKHVILIVVOFFJ-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.39, ALogP 3.97, HBA 7, HBD 0, PSA 70.13, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(F)c3nnc([C@](C)(F)c4ccc5ncccc5c4)n3c2)sn1
InChIKey: FVLLNQSZSCOJJU-OAQYLSRUSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.45, ALogP 5.08, HBA 6, HBD 0, PSA 55.97, QED 0.42
Compound (SMILES): COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)ns5)cn34)cc2c1
InChIKey: WCZSECOAKCEWGT-JOCHJYFZSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.48, ALogP 5.09, HBA 7, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIKey: WIXYFSZDBHGKBE-JOCHJYFZSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.41, ALogP 4.62, HBA 7, HBD 0, PSA 78.34, QED 0.42
Compound (SMILES): COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1
InChIKey: GSBJPJUWSGZNCL-JOCHJYFZSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.42, ALogP 4.06, HBA 7, HBD 0, PSA 70.13, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(F)c3nnc([C@@H](C)c4ccc5ncccc5c4)n3c2)sn1
InChIKey: PGYRRMODSKSGTC-ZDUSSCGKSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.46, ALogP 5, HBA 6, HBD 0, PSA 55.97, QED 0.44
Compound (SMILES): COc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cc(C)ns5)cn34)cc2c1
InChIKey: JBBFCPDEWSTXGG-ZDUSSCGKSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.49, ALogP 5.01, HBA 7, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cn(C)cn5)cn34)cc2c1
InChIKey: DFJHJPHCKSSQKP-ZDUSSCGKSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 402.43, ALogP 3.98, HBA 7, HBD 0, PSA 70.13, QED 0.45
Compound (SMILES): COc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1
InChIKey: MTDAUBPAAGOYLK-ZDUSSCGKSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.43, ALogP 3.98, HBA 7, HBD 0, PSA 70.13, QED 0.45
Compound (SMILES): COc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIKey: KAOXBGBUARKCMM-ZDUSSCGKSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.42, ALogP 4.54, HBA 7, HBD 0, PSA 78.34, QED 0.44
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIKey: SCRRRLBPWUHHER-HNNXBMFYSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 447.47, ALogP 4.56, HBA 8, HBD 0, PSA 87.57, QED 0.34
Compound (SMILES): CC[C@@H](c1ccc2ncc(OC)cc2c1)c1nnc2c(F)cc(-c3cc(C)no3)cn12
InChIKey: HDXFRCJMFMUEJJ-SFHVURJKSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.44, ALogP 4.93, HBA 7, HBD 0, PSA 78.34, QED 0.4
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: MAIBBTQWLYABNH-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 0.919 nM (pChEMBL 9.039999961853027)
Descriptors: MW 333.31, ALogP -1.59, HBA 12, HBD 3, PSA 162.91, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: KCFSAWYFAYDKQD-QMWPFBOUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.76, ALogP -0.94, HBA 12, HBD 3, PSA 162.91, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: XLNLUOHNKKMJIG-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 347.34, ALogP -1.13, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: PCCBWJONNFIZJH-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 8.59 nM (pChEMBL 8.069999694824219)
Descriptors: MW 381.78, ALogP -0.48, HBA 12, HBD 3, PSA 148.92, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: DEVAFUMPTPLYOY-BQVMBELUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 373.38, ALogP -0.6, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IRRXNCFETDOCCQ-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 407.82, ALogP 0.05, HBA 12, HBD 3, PSA 148.92, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: VBEDZGFOGYYFAA-VAKQMTRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.47, ALogP 0.43, HBA 12, HBD 3, PSA 148.92, QED 0.52
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: UQOODWFWVKWKPZ-TXWJGDGWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.91, ALogP 1.08, HBA 12, HBD 3, PSA 148.92, QED 0.47
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OZWIQLJRUYENLH-BHETVNITSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.4, ALogP -0.63, HBA 13, HBD 3, PSA 158.15, QED 0.5
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HAPGDXOGTRCUFO-GEVFMYGYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 437.85, ALogP 0.03, HBA 13, HBD 3, PSA 158.15, QED 0.46
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: SLEKQRJDUVSCPY-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 0.432 nM (pChEMBL 9.369999885559082)
Descriptors: MW 461.85, ALogP 1.36, HBA 12, HBD 3, PSA 148.92, QED 0.4
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HLHAFTISHRHDPF-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 496.29, ALogP 2.01, HBA 12, HBD 3, PSA 148.92, QED 0.35