lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)CCCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: LBPLTZVLRLIUFZ-WDYNHAJCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 716.51, ALogP 4.94, HBA 5, HBD 5, PSA 133.55, QED 0.13
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)CCCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVLVKAPXYWLSPI-WDYNHAJCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 715.53, ALogP 4.82, HBA 5, HBD 5, PSA 139.34, QED 0.1
Compound (SMILES): O=C(NC(=O)c1ccccc1Cl)Nc1ccc(C(=O)O)cc1Cl
InChIKey: AWDOJDISIPZTPA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 353.16, ALogP 3.65, HBA 3, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): COc1ccc(N)cc1NC(=O)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: SWFNWXSBDKFFOR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.19, ALogP 3.55, HBA 4, HBD 3, PSA 93.45, QED 0.74
Compound (SMILES): CNC(=O)Nc1ccc(Cl)c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KQYHIRPUBLSJIU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.66, ALogP 4.36, HBA 3, HBD 4, PSA 99.33, QED 0.6
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)NC(=O)c1ccccc1Cl
InChIKey: NUVRNODZLBUPKJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.74, ALogP 3.01, HBA 4, HBD 3, PSA 104.73, QED 0.79
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: KPXKDNBIXCZJPW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 383.19, ALogP 3.66, HBA 4, HBD 3, PSA 104.73, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(Cl)c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: SQZAEYSNDQIFLQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.65, ALogP 3.97, HBA 3, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(OC)c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: PGEHQMRAHVLIDD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.23, ALogP 3.32, HBA 4, HBD 3, PSA 96.53, QED 0.74
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
InChIKey: DDXRIGHXEPPAAI-QPEQYQDCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.68, ALogP 4, HBA 5, HBD 3, PSA 120.77, QED 0.26
Compound (SMILES): N#Cc1cc(Cl)c(Cl)cc1COc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: LXOUTLOJCVSJHE-APSNUPSMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 392.19, ALogP 4, HBA 5, HBD 2, PSA 107.62, QED 0.44
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)cc1Cl
InChIKey: KLLAMTNGEPIHSI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.61, ALogP 4.31, HBA 3, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)NC(=O)c1ccccc1F
InChIKey: OFNFJHDQPSWUFT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 332.29, ALogP 2.49, HBA 4, HBD 3, PSA 104.73, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(OC)c1
InChIKey: BMIDVNYBPJOCBG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.23, ALogP 3.32, HBA 4, HBD 3, PSA 96.53, QED 0.74
Compound (SMILES): COc1cc(C(=O)O)c(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIKey: OGQQBJREOAKVPS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.73, ALogP 2.85, HBA 5, HBD 4, PSA 124.96, QED 0.64
Compound (SMILES): N#CCCCOc1ccc(O)cc1/C(O)=C/C(=O)C(=O)O
InChIKey: GLGOVUDBKRUXKW-FLIBITNWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 291.26, ALogP 1.63, HBA 6, HBD 3, PSA 127.85, QED 0.3
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccsc1
InChIKey: YWKAVKPASGNJCY-UTCJRWHESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 198.2, ALogP 1.3, HBA 4, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIKey: PJOVCJSOUOTQQB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.73, ALogP 3.15, HBA 4, HBD 3, PSA 104.73, QED 0.77
Compound (SMILES): COc1cc(C(=O)O)c(O)cc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl
InChIKey: JPQDKFAREPPTSY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.72, ALogP 2.99, HBA 5, HBD 4, PSA 124.96, QED 0.58
Compound (SMILES): COc1cc(CO)ccc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIKey: HBQINHWNGBKUPH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.75, ALogP 2.94, HBA 4, HBD 3, PSA 87.66, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1
InChIKey: VIWASEZLLDVYMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): N#Cc1cccc(Cn2ccc(/C(O)=C/C(=O)C(=O)O)c2)c1
InChIKey: ZPHHXEMLLBFCMJ-AUWJEWJLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.28, ALogP 1.96, HBA 5, HBD 2, PSA 103.32, QED 0.5
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(C(=O)O)cc1Cl
InChIKey: OKSQDPONJDZBIN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.15, ALogP 3.79, HBA 3, HBD 3, PSA 95.5, QED 0.77
Compound (SMILES): COC(=O)c1ccc(NC(=O)NC(=O)c2ccccc2F)c(OC)c1
InChIKey: GLTZMFHKZSZHLQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.31, ALogP 2.58, HBA 5, HBD 2, PSA 93.73, QED 0.83
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)NC(=O)c1ccccc1Br
InChIKey: QRQBZQJNBMQEPS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.19, ALogP 3.12, HBA 4, HBD 3, PSA 104.73, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1cccc1/C(O)=C/C(=O)C(=O)O
InChIKey: JYAQXUBBBANJBQ-ZSOIEALJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.28, ALogP 1.96, HBA 5, HBD 2, PSA 103.32, QED 0.5
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccsc1Sc1cccc(Cl)c1
InChIKey: JMGUUWRBBRDXRZ-XFFZJAGNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.81, ALogP 4.11, HBA 5, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1cccc(O)c1
InChIKey: HODRMSUZSONZDK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 325.15, ALogP 3.66, HBA 3, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): COc1ccc(O)cc1NC(=O)NC(=O)c1ccccc1Cl
InChIKey: PADDSHFPVSZIJT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 320.73, ALogP 3.02, HBA 4, HBD 3, PSA 87.66, QED 0.81
Compound (SMILES): O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(O)c(C(=O)O)cc1Cl
InChIKey: UDJXVWYHIMZPSV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.14, ALogP 3.64, HBA 4, HBD 4, PSA 115.73, QED 0.58
Compound (SMILES): O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(C(=O)O)cc1OCC(F)(F)F
InChIKey: DIYXVTMYNZRLMZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.72, ALogP 4.22, HBA 4, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): Cc1cc(C)c(/C(O)=C/C(=O)C(=O)O)s1
InChIKey: RCHNNDJSZZDCDV-DAXSKMNVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 226.25, ALogP 1.92, HBA 4, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(N2CCCCC2)s1
InChIKey: TXSCYTQQSOCLLA-HJWRWDBZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 281.33, ALogP 2.29, HBA 5, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccccc1Cc1ccc(F)cc1
InChIKey: PTIVWHWNMNZVMT-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 300.29, ALogP 2.97, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)cc1
InChIKey: RSROBXJCWWEKJC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.16, ALogP 3.65, HBA 3, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)c(O)c1
InChIKey: ZLDPDTMFPVHARH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 369.16, ALogP 3.36, HBA 4, HBD 4, PSA 115.73, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c1
InChIKey: BHYKCBYITJXWAR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.18, ALogP 4.19, HBA 3, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl
InChIKey: WCOPZDRZXARDTL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.76, ALogP 3.55, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1sccc1Cc1cccc(F)c1
InChIKey: ZLXLJHXFQJJYTQ-WQLSENKSSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 306.31, ALogP 3.03, HBA 4, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccc2ccccc2c1
InChIKey: GUCIYCLUDLZWEP-BOPFTXTBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.33, ALogP 3.24, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Cc2cc(Br)cc(Br)c2)c1
InChIKey: HYYXWZGTKBKMBL-DHDCSXOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 440.09, ALogP 4.36, HBA 3, HBD 2, PSA 74.6, QED 0.41
Compound (SMILES): COc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: WXHPPJHLXFQRFK-TWGQIWQCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.2, ALogP 1.25, HBA 4, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Cc2ccc(F)cc2)s1
InChIKey: HPCSEPATWSKNCQ-WQLSENKSSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 306.31, ALogP 3.03, HBA 4, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: NCUVDYUSQOEZTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 447.48, ALogP 5.53, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CCCCS(=O)(=O)N1CCCC(Cc2ccc(Cl)cc2)(/C(O)=C/C(=O)C(=O)O)C1
InChIKey: CBKZEGRJLWLMBY-PDGQHHTCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 443.95, ALogP 3.19, HBA 5, HBD 2, PSA 111.98, QED 0.34
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Cc2cccc(Cl)c2)s1
InChIKey: ODMWKDUJNMTXTJ-WQLSENKSSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 322.77, ALogP 3.54, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KJHLVJFPNIRQQD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 381.81, ALogP 3.61, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1c(F)cccc1F
InChIKey: ZGYFBEMBVWGDCJ-QPEQYQDCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 307.25, ALogP 2.37, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): COc1cccc(Cn2cccc2/C(O)=C/C(=O)C(=O)O)c1
InChIKey: IQUGJCIJHWKZNE-ZROIWOOFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 301.3, ALogP 2.1, HBA 5, HBD 2, PSA 88.76, QED 0.48
Compound (SMILES): O=C(O)C(=O)/C=C(O)/C=C/c1cccn1Cc1cccc(F)c1
InChIKey: MMBSHFZVRDZASG-ZWWGVYCGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 315.3, ALogP 2.78, HBA 4, HBD 2, PSA 79.53, QED 0.37
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1OC2(CC2)[C@@H](O)[C@H]1O
InChIKey: OXJRCOJTKWMJQO-VHSKPIJISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 388.17, ALogP 0.4, HBA 7, HBD 3, PSA 106.42, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: FCQRSIRQJDJDTD-VISXPRAWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.13, ALogP -0.13, HBA 7, HBD 3, PSA 106.42, QED 0.61
Compound (SMILES): Cn1cc(C(=O)c2ccc(F)cc2)cc1/C=C/C(O)=C/C(=O)C(=O)O
InChIKey: FVKSCRGJKDEAJT-MOKCJYBKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.31, ALogP 2.5, HBA 5, HBD 2, PSA 96.6, QED 0.28
Compound (SMILES): COc1ccc(Cn2cccc2/C=C/C(O)=C/C(=O)C(=O)O)cc1
InChIKey: SIOSZRHDMIEEFE-XQPUDBDJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.34, ALogP 2.65, HBA 5, HBD 2, PSA 88.76, QED 0.35
Compound (SMILES): O[C@H]1[C@H](n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)OC2(CC2)[C@H]1O
InChIKey: WQDAZQXJSPZNIA-ZRCGQRJVSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 432.45, ALogP 3.76, HBA 7, HBD 3, PSA 92.43, QED 0.45
Compound (SMILES): CC1(C)O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZHGPQFQZUISAOM-ZRCGQRJVSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.48, ALogP 3.87, HBA 7, HBD 3, PSA 92.43, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cccc(Cl)c1Cl
InChIKey: WSTJUPLIBBVJLM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 305.14, ALogP 2.32, HBA 5, HBD 1, PSA 80.15, QED 0.92
Compound (SMILES): O=C(O)C(=O)/C=C(O)/C=C/c1c[nH]c2ccc(Cl)cc12
InChIKey: WXWVGTSQUGQVBB-LIASMFNKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 291.69, ALogP 2.93, HBA 3, HBD 3, PSA 90.39, QED 0.35
Compound (SMILES): Cc1ccccc1Cn1cccc1/C=C/C(O)=C/C(=O)C(=O)O
InChIKey: OFUIVIXOQVMGRY-UVBRKHIMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 311.34, ALogP 2.95, HBA 4, HBD 2, PSA 79.53, QED 0.37
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cnc2cc(Cl)ccc2c1O
InChIKey: ZZDVHKSRGZLWHR-WMZJFQQLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 293.66, ALogP 2.15, HBA 5, HBD 3, PSA 107.72, QED 0.45
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc21
InChIKey: SDZMSNFGAHMREZ-SFGWALBWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.43, ALogP 3.09, HBA 7, HBD 3, PSA 92.43, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccc(F)cc3)ncnc21
InChIKey: HVQZWOMUPXMYBM-SFGWALBWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.42, ALogP 3.23, HBA 7, HBD 3, PSA 92.43, QED 0.48
Compound (SMILES): Cc1ccc(Cn2cccc2/C=C/C(O)=C/C(=O)C(=O)O)cc1
InChIKey: YHSSYKUUZMPGTK-UVBRKHIMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.34, ALogP 2.95, HBA 4, HBD 2, PSA 79.53, QED 0.37
Compound (SMILES): N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccc(Br)cc3)ncnc21
InChIKey: YDPXVGDOMLEYAB-SFGWALBWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.32, ALogP 3.86, HBA 7, HBD 3, PSA 92.43, QED 0.42
Compound (SMILES): CCOc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2OC[C@@H](O)[C@H]2O)cc1
InChIKey: HHOVCENZVRLWJA-ZILOHOTNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.48, ALogP 3.49, HBA 8, HBD 3, PSA 101.66, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cc(Cl)ccc1Cl
InChIKey: TYTJJEITRZSQRD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 305.14, ALogP 2.32, HBA 5, HBD 1, PSA 80.15, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1c(Cl)cccc1Cl
InChIKey: OTXVZGMQNJRLIN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.14, ALogP 2.32, HBA 5, HBD 1, PSA 80.15, QED 0.92
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccc(-c3ccccc3)cc2)c1
InChIKey: VIUKSCATJJIKPR-STZFKDTASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.39, ALogP 4.49, HBA 4, HBD 2, PSA 83.83, QED 0.36
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccco1
InChIKey: XFDZEYUVDBWOOH-PLNGDYQASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 182.13, ALogP 0.83, HBA 4, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): CCOc1cccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2OC[C@@H](O)[C@H]2O)c1
InChIKey: LJPZOGRFIVUFKR-ZILOHOTNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.48, ALogP 3.49, HBA 8, HBD 3, PSA 101.66, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cccc(F)c1F
InChIKey: YIGVCMPHSHVCQW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 272.23, ALogP 1.29, HBA 5, HBD 1, PSA 80.15, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1ccc(F)cc1F
InChIKey: QBQUUVFMUNTIDP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 272.23, ALogP 1.29, HBA 5, HBD 1, PSA 80.15, QED 0.83
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2cccc(Oc3ccccc3)c2)c1
InChIKey: GQRDIEITONHVFL-STZFKDTASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.39, ALogP 4.61, HBA 5, HBD 2, PSA 93.06, QED 0.33
Compound (SMILES): Cc1ccc(/C(O)=C/C(=O)C(=O)O)o1
InChIKey: IFCDFCLRFKOORL-XQRVVYSFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 196.16, ALogP 1.14, HBA 4, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccc4c(c3)OCCO4)ncnc21
InChIKey: DOZXAOAJOARXES-NYQDVAGCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.46, ALogP 2.86, HBA 9, HBD 3, PSA 110.89, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)nn1
InChIKey: LGSWVTSRHBLFNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 304.25, ALogP 2.03, HBA 5, HBD 1, PSA 80.15, QED 0.92
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Cc2cccc(F)c2)s1
InChIKey: LCCODTCVOBBDEM-WQLSENKSSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 306.31, ALogP 3.03, HBA 4, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccsc1Cc1cccc(F)c1
InChIKey: XEOVYDBKBYLXMO-WQLSENKSSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.31, ALogP 3.03, HBA 4, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): C[C@]12CCC3C(CC[C@H]4C=CCC[C@]34C)C1CCC2=O
InChIKey: RJWNCDOWHNLVPF-BOCZYFFZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 272.43, ALogP 4.76, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): Nc1cccc(-c2cn([C@@H]3OC[C@@H](O)[C@H]3O)c3ncnc(Nc4ccc(F)cc4)c23)c1
InChIKey: SHVCADSFQNSIOC-SFGWALBWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.43, ALogP 2.81, HBA 8, HBD 4, PSA 118.45, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(O)nn1
InChIKey: UJIMGLGZWPXNND-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 304.25, ALogP 2.03, HBA 5, HBD 1, PSA 80.15, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cccc2ccccc12
InChIKey: HJXKXDILPXEWJY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.31, ALogP 2.17, HBA 5, HBD 1, PSA 80.15, QED 0.78
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(N2CCCC2)c1
InChIKey: ZINPRDJDBAKCTH-XFXZXTDPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 261.28, ALogP 1.84, HBA 4, HBD 2, PSA 77.84, QED 0.49
Compound (SMILES): CCOc1ccc(-c2cn([C@@H]3OC[C@@H](O)[C@H]3O)c3ncnc(Nc4ccc(C#N)cc4)c23)cc1
InChIKey: IUJNAYWEKJFNKC-QFZWGZQFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.49, ALogP 3.36, HBA 9, HBD 3, PSA 125.45, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)c1ccc(O)nn1
InChIKey: HXEYVOPGUKCHBE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 286.31, ALogP 2.17, HBA 5, HBD 1, PSA 80.15, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1oc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: OAPNYERZTIUBOP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.82, ALogP 4.08, HBA 6, HBD 1, PSA 93.29, QED 0.57
Compound (SMILES): N#Cc1cccc(Cl)c1COc1cc(O)cc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: AIJVCHLNXQRJTA-APSNUPSMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.75, ALogP 3.05, HBA 6, HBD 3, PSA 127.85, QED 0.4
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: YMYWLWHUCDPWRW-ZSOIEALJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.24, ALogP 3.35, HBA 5, HBD 3, PSA 120.77, QED 0.38
Compound (SMILES): N#Cc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3[C@@H]2OC[C@@H](O)[C@H]2O)cc1
InChIKey: GZFKXUDHQZUPOS-KKLQWCBXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.88, ALogP 3.62, HBA 8, HBD 3, PSA 116.22, QED 0.44
Compound (SMILES): Cc1ccc2sc(S(=O)(=O)c3ccc(O)nn3)cc2c1
InChIKey: QSROOXVEHSOUBU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.37, ALogP 2.54, HBA 6, HBD 1, PSA 80.15, QED 0.79
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(O)nn2)sc2ccc(Cl)cc12
InChIKey: JOGGJDKLNQCAQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 340.81, ALogP 3.19, HBA 6, HBD 1, PSA 80.15, QED 0.77
Compound (SMILES): N#CCCCOc1ccccc1/C(O)=C/C(=O)C(=O)O
InChIKey: NNCLCHCMJXOSOG-LUAWRHEFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 275.26, ALogP 1.92, HBA 5, HBD 2, PSA 107.62, QED 0.34
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2cccc3ccccc23)c1
InChIKey: INYFYGPMWIKUPW-UNOMPAQXSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.35, ALogP 3.97, HBA 4, HBD 2, PSA 83.83, QED 0.4
Compound (SMILES): Cc1ccccc1-c1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2ncnc(Nc3ccc4c(c3)OCCO4)c12
InChIKey: MGKHPICWNDKFMR-YBGOQADZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.49, ALogP 3.17, HBA 9, HBD 3, PSA 110.89, QED 0.43
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccsc2C(=O)O)c1
InChIKey: GAGLLSXSZNUFQK-GHXNOFRVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 348.33, ALogP 2.58, HBA 6, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(O)c1
InChIKey: BKMYVWDEXQTAGB-YVMONPNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 208.17, ALogP 0.94, HBA 4, HBD 3, PSA 94.83, QED 0.39
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc(O)cc(OCc2ccccc2)c1
InChIKey: JOSFQGWRSLOEEZ-DHDCSXOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.29, ALogP 2.52, HBA 5, HBD 3, PSA 104.06, QED 0.43
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CCC1C2CC[C@]2(C)OC(=O)CCC12
InChIKey: ZSHUZIXPVHUHIT-FWMAMRLESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 318.41, ALogP 3.7, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CCOc1ccc(-c2cn([C@@H]3OC[C@@H](O)[C@H]3O)c3ncnc(Nc4ccccc4OC)c23)cc1
InChIKey: MIQAOHJLEVIQRH-OPJGWUQDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against human recombinant adenosine kinase using [14C]AMP as radioligand
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.51, ALogP 3.5, HBA 9, HBD 3, PSA 110.89, QED 0.38
Compound (SMILES): Cc1ccc(/C(O)=C/C(=O)C(=O)O)c(C)c1
InChIKey: NHVXQSBJTMQJPI-POHAHGRESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 220.22, ALogP 1.86, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2cc(-c3ccccc3)on2)c1
InChIKey: KPBCMMDTNOQPAY-BOPFTXTBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 365.34, ALogP 3.47, HBA 6, HBD 2, PSA 109.86, QED 0.37
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)[O-])nc1.[Na+]
InChIKey: SELYUKARPPFNBW-MMETXUHKSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against human leukotriene B4 receptor using competing agent [3H]-LTB4 as radioligand in pH 7.2 buffer upon incubation for 1 hr at 37 degree C; (n=4)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1019.24
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(-c3ccccc3N)o2)cc1
InChIKey: ORSLEBNPFFMHND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 293.37, ALogP 4.28, HBA 4, HBD 1, PSA 64.94, QED 0.72