lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c2nonc12
InChIKey: DVUUFKVQAGWFAF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: LXR
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 475.75, ALogP 3.99, HBA 6, HBD 2, PSA 105.32, QED 0.55
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
InChIKey: DDNUPCQCTVYXNK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome aminopeptidase using L-Leu-p-nitroanilide as substrate by Dixon method
Measurement: Ki = 2786 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.13, ALogP 0.5, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1cccnc1)C2=O
InChIKey: UKJDFLKTWNUVIG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.44, ALogP 2.58, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LFLAMOGMIYXBDS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.6, ALogP 3.13, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): c1ccc(-c2cc(NCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: SGXGHCIPPADGCD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 331.46, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2
InChIKey: NUCLMBZORIKRLO-FYJGNVAPSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): c1nc2nc[nH]c(SSc3[nH]cnc4ncnc3-4)c-2n1
InChIKey: ULNKLXSTZWVSJH-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 302.35, ALogP 1.72, HBA 8, HBD 2, PSA 108.92, QED 0.43
Compound (SMILES): CCOc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: RNYQKAKPXGJWAW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.46, ALogP 1.92, HBA 7, HBD 3, PSA 130.76, QED 0.48
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C)CC1
InChIKey: ODQDIFCIBWZDMI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.83, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Oc1nc(N2CCOCC2)cc2ccccc12
InChIKey: ZNPFINJPPZRGJT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.78, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(C(F)(F)F)cc1
InChIKey: YBISEFJDLUIDLR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: NYZNRIUQDUFAGX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.67, ALogP 3.42, HBA 5, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN(C)C)cc3)c2c1
InChIKey: OHUYUZQKKZNYPY-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 433.57, ALogP 6.19, HBA 5, HBD 0, PSA 30.93, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OC(F)F)cc1
InChIKey: WPWVKRXNRXHFQK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.44, ALogP 2.57, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): CN(C)c1ccc2nc3ccc(=O)cc-3sc2c1
InChIKey: ALJHHTHBYJROOG-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 256.33, ALogP 2.83, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: GKNXJUJJBXPUBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 452.92, ALogP 2.46, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): O=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccccc1
InChIKey: OBNCXZIUMMLFJY-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 11941 nM (pChEMBL 4.922999858856201)
Descriptors: MW 339.39, ALogP 5.18, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1Cl
InChIKey: KYIFXDFKSZAPFG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 335.79, ALogP 3.93, HBA 5, HBD 3, PSA 78.79, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: IWNUVVDFGSDHGN-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 362.48, ALogP 3.08, HBA 5, HBD 0, PSA 59.38, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: LAMPPZAYRXOJOM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 426.44, ALogP 5.4, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1cc(C(=S)NCc2ccc(O)cc2)ccc1O
InChIKey: PVUCDJGDMYKQAV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.57, HBA 4, HBD 3, PSA 61.72, QED 0.76
Compound (SMILES): CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](OC4CCC(N(C)C)C(C)O4)[C@@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@H](O2)[C@H]3C)O1
InChIKey: XGECDDPXIKFBTE-ZVNFYDRVSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 > 12.98 nM (pChEMBL 7.88700008392334)
Descriptors: MW 912.21, ALogP 4.78, HBA 15, HBD 7, PSA 217.3, QED 0.14
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1/N=C1\C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: RYRJMJWTFAZUTK-FCDQGJHFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  4025 nM (pChEMBL 5.394999980926514)
Descriptors: MW 452.51, ALogP 3.82, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CCl.[Cl-]
InChIKey: MHHYEFPLIFHKPQ-UHFFFAOYSA-M
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 319, ALogP 6.74, HBA 0, HBD 0, PSA 0, QED 0.13
Compound (SMILES): CN(C)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.[I-]
InChIKey: JVOYGKMQZMEFBW-LBQDPBSMSA-M
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 390.55, ALogP 3.94, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COc1cc2cc(C(=O)N3CC(COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC
InChIKey: SXQWVORVQPQIJG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  39.6 nM (pChEMBL 7.4019999504089355)
Descriptors: MW 476.51, ALogP 2.62, HBA 8, HBD 2, PSA 127.39, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccccc2)CC1
InChIKey: KMARMZLDSPVBTN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 444.54, ALogP 1.98, HBA 7, HBD 1, PSA 74.88, QED 0.44
Compound (SMILES): COc1cc(NCCCCCCN)c2ncccc2c1OC
InChIKey: DWYYPHBWAAFIRH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 3.18, HBA 5, HBD 2, PSA 69.4, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12
InChIKey: ASNZTVAKQDBAGG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 317.14, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): COc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OTXSJKFJDSAKGO-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1
InChIKey: WOTJDNIZCHQGLT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 553.46, ALogP 2.75, HBA 8, HBD 1, PSA 84.11, QED 0.34
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  38137 nM (pChEMBL 4.419000148773193)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c2nonc12
InChIKey: DVUUFKVQAGWFAF-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  41635 nM (pChEMBL 4.38100004196167)
Descriptors: MW 475.75, ALogP 3.99, HBA 6, HBD 2, PSA 105.32, QED 0.55
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LFLAMOGMIYXBDS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.6, ALogP 3.13, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): c1ccc(-c2cc(NCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: SGXGHCIPPADGCD-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4860 nM (pChEMBL 5.313000202178955)
Descriptors: MW 331.46, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1nc2nc[nH]c(SSc3[nH]cnc4ncnc3-4)c-2n1
InChIKey: ULNKLXSTZWVSJH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 302.35, ALogP 1.72, HBA 8, HBD 2, PSA 108.92, QED 0.43
Compound (SMILES): Oc1nc(N2CCOCC2)cc2ccccc12
InChIKey: ZNPFINJPPZRGJT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 230.27, ALogP 1.78, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(C(F)(F)F)cc1
InChIKey: YBISEFJDLUIDLR-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: NYZNRIUQDUFAGX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.67, ALogP 3.42, HBA 5, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN(C)C)cc3)c2c1
InChIKey: OHUYUZQKKZNYPY-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Cherry Pick2 compound set. (Class of assay: confirmatory) 
Measurement: EC50  5431 nM (pChEMBL 5.264999866485596)
Descriptors: MW 433.57, ALogP 6.19, HBA 5, HBD 0, PSA 30.93, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OC(F)F)cc1
InChIKey: WPWVKRXNRXHFQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.44, ALogP 2.57, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): CN(C)c1ccc2nc3ccc(=O)cc-3sc2c1
InChIKey: ALJHHTHBYJROOG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 256.33, ALogP 2.83, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: GKNXJUJJBXPUBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 452.92, ALogP 2.46, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): O=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccccc1
InChIKey: OBNCXZIUMMLFJY-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  36079 nM (pChEMBL 4.442999839782715)
Descriptors: MW 339.39, ALogP 5.18, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: IWNUVVDFGSDHGN-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 362.48, ALogP 3.08, HBA 5, HBD 0, PSA 59.38, QED 0.7
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1/N=C1\C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: RYRJMJWTFAZUTK-FCDQGJHFSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 452.51, ALogP 3.82, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CCl.[Cl-]
InChIKey: MHHYEFPLIFHKPQ-UHFFFAOYSA-M
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5148 nM (pChEMBL 5.289999961853027)
Descriptors: MW 319, ALogP 6.74, HBA 0, HBD 0, PSA 0, QED 0.13
Compound (SMILES): CN(C)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.[I-]
InChIKey: JVOYGKMQZMEFBW-LBQDPBSMSA-M
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  82900 nM (pChEMBL 4.080999851226807)
Descriptors: MW 390.55, ALogP 3.94, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccccc2)CC1
InChIKey: KMARMZLDSPVBTN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 444.54, ALogP 1.98, HBA 7, HBD 1, PSA 74.88, QED 0.44
Compound (SMILES): COc1cc(NCCCCCCN)c2ncccc2c1OC
InChIKey: DWYYPHBWAAFIRH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  434 nM (pChEMBL 6.36299991607666)
Descriptors: MW 303.41, ALogP 3.18, HBA 5, HBD 2, PSA 69.4, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71535 nM (pChEMBL 4.144999980926514)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): COc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OTXSJKFJDSAKGO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1
InChIKey: WOTJDNIZCHQGLT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 553.46, ALogP 2.75, HBA 8, HBD 1, PSA 84.11, QED 0.34
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c2nonc12
InChIKey: DVUUFKVQAGWFAF-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  9470 nM (pChEMBL 5.02400016784668)
Descriptors: MW 475.75, ALogP 3.99, HBA 6, HBD 2, PSA 105.32, QED 0.55
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LFLAMOGMIYXBDS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.6, ALogP 3.13, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): c1ccc(-c2cc(NCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: SGXGHCIPPADGCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 331.46, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Oc1nc(N2CCOCC2)cc2ccccc12
InChIKey: ZNPFINJPPZRGJT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 230.27, ALogP 1.78, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OC(F)F)cc1
InChIKey: WPWVKRXNRXHFQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.44, ALogP 2.57, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: GKNXJUJJBXPUBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 452.92, ALogP 2.46, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: IWNUVVDFGSDHGN-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of phosphomannose isomerase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.48, ALogP 3.08, HBA 5, HBD 0, PSA 59.38, QED 0.7
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using ARLIED-NEpYTAREG substrate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1/N=C1\C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: RYRJMJWTFAZUTK-FCDQGJHFSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 452.51, ALogP 3.82, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.[I-]
InChIKey: JVOYGKMQZMEFBW-LBQDPBSMSA-M
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.55, ALogP 3.94, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COc1cc(NCCCCCCN)c2ncccc2c1OC
InChIKey: DWYYPHBWAAFIRH-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 303.41, ALogP 3.18, HBA 5, HBD 2, PSA 69.4, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9823 nM (pChEMBL 5.010000228881836)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2359]
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1
InChIKey: WOTJDNIZCHQGLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) using DAMGO by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 553.46, ALogP 2.75, HBA 8, HBD 1, PSA 84.11, QED 0.34
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  10200 nM (pChEMBL 4.991000175476074)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LFLAMOGMIYXBDS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.6, ALogP 3.13, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): c1ccc(-c2cc(NCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: SGXGHCIPPADGCD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 331.46, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Oc1nc(N2CCOCC2)cc2ccccc12
InChIKey: ZNPFINJPPZRGJT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 230.27, ALogP 1.78, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OC(F)F)cc1
InChIKey: WPWVKRXNRXHFQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.44, ALogP 2.57, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59