lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: AFOGJAQGTIJRSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.36, ALogP 3.72, HBA 4, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): COc1ccc2sc(NC(=O)CC(C)C)nc2c1
InChIKey: JFJCXZVYYHCHFP-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.35, ALogP 3.29, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCCCC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIKey: ZWQSKLZHURAMLP-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.42, ALogP 3.29, HBA 5, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O
InChIKey: LLPOHAFEXLIOCN-JLHYYAGUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.32, ALogP 2.5, HBA 6, HBD 1, PSA 122.76, QED 0.28
Compound (SMILES): Cc1ccc(Cn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
InChIKey: GAWQZABYLQWSJD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.55, ALogP 4.42, HBA 7, HBD 1, PSA 90.87, QED 0.45
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)nc(OC)n1
InChIKey: ATQHCZASBYZGEI-QXMHVHEDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 458.47, ALogP 3.24, HBA 8, HBD 2, PSA 119.51, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HIBZGDJLNANDFP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.3, ALogP 4.78, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1
InChIKey: YCUZPFFSTYJEFS-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.53, ALogP 2.4, HBA 7, HBD 1, PSA 110.08, QED 0.63
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CC3COCCO3)C(=O)C3CC3)cc2c1
InChIKey: HPLSDZDHRCCDEF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.45, ALogP 2.49, HBA 6, HBD 1, PSA 81.12, QED 0.79
Compound (SMILES): CN1C(=O)C(Cc2ccsc2)C(=O)N(C)C1=O
InChIKey: JESIRJGIXICFGL-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  29200 nM (pChEMBL 4.534999847412109)
Descriptors: MW 252.29, ALogP 0.96, HBA 4, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): Sc1nnc(COc2ccc3ccccc3c2)o1
InChIKey: UVLSZYZSGRAHRS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.3, ALogP 3.09, HBA 5, HBD 1, PSA 48.15, QED 0.73
Compound (SMILES): CCNC1=NN=C(c2c[nH]c3ccccc23)CS1
InChIKey: RTVWFRWPDMGZSQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 258.35, ALogP 2.58, HBA 4, HBD 2, PSA 52.54, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3ccnc3C)n2)cc1
InChIKey: OBCXBWGTRMDLAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.3, ALogP 3.67, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIKey: RYOXGENASFHQRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.76, ALogP 3.93, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2C)cc1
InChIKey: TUQIZSWJEQBXKY-KGENOOAVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.44, ALogP 3.56, HBA 4, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): CC1(O)CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AXKCRIJNCDDLJP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.77, ALogP 3.21, HBA 5, HBD 1, PSA 96.04, QED 0.67
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCC4COc5ccccc5O4)C3)ccc21
InChIKey: OJZOOFSTPKMRFZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.53, ALogP 1.49, HBA 8, HBD 1, PSA 120.08, QED 0.58
Compound (SMILES): CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccccn1
InChIKey: ZULFRKZYEQZTBD-UHFFFAOYSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.48, ALogP 4.45, HBA 5, HBD 0, PSA 43.82, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2snnc2-c2ccccc2)cc1
InChIKey: KJSFFWRATWFBOL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 339.38, ALogP 3.24, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)n2N)cc1
InChIKey: VVRDVFKJMDCXEO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 39260 nM (pChEMBL 4.409999847412109)
Descriptors: MW 537.07, ALogP 3.23, HBA 9, HBD 2, PSA 132.44, QED 0.33
Compound (SMILES): N#C/C(=C(\O)c1cc(Cl)sc1Cl)c1nc2ccccc2[nH]1
InChIKey: GEHYBUOKRHWPOE-XYOKQWHBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.2, ALogP 4.88, HBA 4, HBD 2, PSA 72.7, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1nnc(SCC(=O)NCc2ccco2)o1
InChIKey: DGFNGSMGHPFNGO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.45, ALogP 3.45, HBA 6, HBD 2, PSA 96.95, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CN3CCN(C)CC3)cc12.Cl
InChIKey: OXZMWWTWKWBGFX-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 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 465.59, ALogP 3.41, HBA 7, HBD 1, PSA 67.17, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: JIMLOXBHGGUDPE-XDHOZWIPSA-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 = 1828 nM (pChEMBL 5.739999771118164)
Descriptors: MW 477.31, ALogP 5.27, HBA 4, HBD 2, PSA 99.42, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cn3cccnc3n2)c1
InChIKey: FJRCXUMMSKPWPU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.36, ALogP 1.65, HBA 5, HBD 0, PSA 67.57, QED 0.74
Compound (SMILES): CC1=CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1.O=C(O)CCC(=O)O
InChIKey: LWPOFSWBIHYPJM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.77, ALogP 2.5, HBA 6, HBD 1, PSA 80.12, QED 0.85
Compound (SMILES): Fc1cccc(F)c1/C=C/c1ccc2ccccc2n1
InChIKey: WSACSADFZCIBQG-ZHACJKMWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.28, ALogP 4.68, HBA 1, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): N#CC(C#N)=C1C(=O)N(CCN2CCOCC2)c2ccccc21
InChIKey: ZPUDPCHAPLTBGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.34, ALogP 1.17, HBA 5, HBD 0, PSA 80.36, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1cccs1
InChIKey: ODKFYEBYGOSHQC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.38, ALogP 3.8, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: UGWQDCMYZRDWNH-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.49, ALogP 3.65, HBA 6, HBD 1, PSA 105.92, QED 0.58
Compound (SMILES): Cc1cccc(OCCCCc2c(C)n[nH]c2C)c1
InChIKey: QFGHANDYKKUADO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCN(c5ccccc5)CC4)ncnc3c2c1
InChIKey: SYOWPIWWSKIYGB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.4, ALogP 3.58, HBA 4, HBD 1, PSA 48.05, QED 0.6
Compound (SMILES): O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1ccccn1
InChIKey: SCLTWTGGSMDTAB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.68, ALogP 3.59, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: TVUZUPRVECIGSD-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.46, ALogP 2.25, HBA 6, HBD 2, PSA 107.88, QED 0.61
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1OCc1ccc(Cl)cc1
InChIKey: FZBHGQAHNSPNBI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.73, ALogP 3, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccc(F)cc1Cl
InChIKey: AOLLHGYQIPWYEK-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 343.75, ALogP 3.51, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIKey: KUXCNYSBVCVBQI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.54, ALogP 4.27, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): O=C1C(C2=NC(C(=O)O)C3C(=O)N(c4ccccc4)C(=O)C23)=C(O)c2ccccc21
InChIKey: OUOKVJSVEGTKTA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.36, ALogP 1.87, HBA 6, HBD 2, PSA 124.34, QED 0.76
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1nccs1
InChIKey: XDGIAQCJEYAUFU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.29, ALogP 1.89, HBA 6, HBD 1, PSA 69.68, QED 0.92
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NCCC4=CCCCC4)CC3)ccc2N1
InChIKey: KIEHPCOILOVGHH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.59, ALogP 2.98, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc1
InChIKey: UDUOQIBXCLKBGF-AUWJEWJLSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.92, ALogP 5.05, HBA 6, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)NC(=O)Nc1ccc3c(c1)OCCO3)C2=O
InChIKey: LFNVAVJHMCQXIY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.43, ALogP 1.61, HBA 6, HBD 3, PSA 126.07, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1
InChIKey: GOYXMRWLLJEHAV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.45, ALogP 4.48, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CCl
InChIKey: WDPUQPVIFCAYLD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5346 nM (pChEMBL 5.269999980926514)
Descriptors: MW 322.71, ALogP 1.36, HBA 9, HBD 0, PSA 100.86, QED 0.52
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccccc3)C(=O)c3cccc(F)c3)c(Cl)nc12
InChIKey: LCRVKPDVVANRRX-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.9, ALogP 6.18, HBA 2, HBD 0, PSA 33.2, QED 0.36
Compound (SMILES): COc1cccc(C(=O)NN=C(S)NC2CCCCC2)c1
InChIKey: JUQMUSXYQBAIAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.42, ALogP 2.55, HBA 3, HBD 3, PSA 62.72, QED 0.35
Compound (SMILES): Oc1cc(CSc2nnc(-c3ccco3)o2)c2ccccc2n1
InChIKey: AEHKYWNJLSGFDM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.35, ALogP 3.88, HBA 7, HBD 1, PSA 85.18, QED 0.57
Compound (SMILES): C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1cccc(Br)c1
InChIKey: AKTUAUSOLDDVTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.38, ALogP 4.85, HBA 6, HBD 0, PSA 47.78, QED 0.29
Compound (SMILES): CC1(c2ccc(OCC#N)cc2)C=C(c2ccc(OCC#N)cc2)n2nc(C(F)(F)F)nc2N1
InChIKey: AKWKHHRATGQWBD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.42, ALogP 4.33, HBA 8, HBD 1, PSA 108.78, QED 0.58
Compound (SMILES): COc1ccc(CCNCC(O)Cn2c3ccccc3c3ccccc32)cc1OC
InChIKey: JDEYWFJUEBINPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.51, ALogP 4, HBA 5, HBD 2, PSA 55.65, QED 0.41
Compound (SMILES): C=CCn1c(S)nnc1-c1csc2ccccc12
InChIKey: SZKCWDGVAHFHQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.39, ALogP 3.63, HBA 5, HBD 1, PSA 30.71, QED 0.58
Compound (SMILES): O=C(CCSc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1
InChIKey: CRBJWYBWYYKQBO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.39, ALogP 2.92, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc(O)cc1O
InChIKey: CMDWBBUODKESQD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.37, ALogP 2.68, HBA 8, HBD 2, PSA 101.13, QED 0.54
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NCc2ccco2)n1CC(C)C
InChIKey: XIIKUMZDXSPEEJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.47, ALogP 3.5, HBA 7, HBD 1, PSA 86.09, QED 0.61
Compound (SMILES): Sc1nnc(Cc2cccs2)n1-c1cccc2ccccc12
InChIKey: CIAWZFRNTQMRGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.45, ALogP 4.36, HBA 5, HBD 1, PSA 30.71, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(C(=O)N3CCCC3)cc2)cs1
InChIKey: PWKRWLDLIVJEEO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.37, ALogP 3.35, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
InChIKey: BLFXIQOXFXUXCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human 12-LOX assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.37, ALogP 5.18, HBA 3, HBD 0, PSA 17.82, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cccnc1
InChIKey: FSCXVFQUEGRJLW-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.69, ALogP 3.63, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): NNC(=O)c1cc(O)c(O)c(O)c1
InChIKey: FBCVSPDPLQWYJV-UHFFFAOYSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 184.15, ALogP -0.59, HBA 5, HBD 5, PSA 115.81, QED 0.17
Compound (SMILES): CCSc1nnc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)s1
InChIKey: QBGVPYUGNGPTQZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.51, ALogP 3.45, HBA 7, HBD 1, PSA 88.33, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1OC
InChIKey: RSTPUMSZYMPYCJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP 3.89, HBA 6, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): O=C(Cn1cn[n+](CC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: SAJPULNKRMQMHD-UHFFFAOYSA-M
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 21374 nM (pChEMBL 4.670000076293945)
Descriptors: MW 420.23, ALogP 3.15, HBA 6, HBD 0, PSA 98.98, QED 0.25
Compound (SMILES): Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIKey: FRYPONBSMRNSKF-SNAWJCMRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NCc2cn3ccccc3n2)cc1
InChIKey: UBACLDOMLDNRFR-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.31, ALogP 2.27, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccccc1
InChIKey: SBZUPWOCVDOWPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.3, ALogP 3.34, HBA 5, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccccc2C(=O)O)o1)c1c(C)n[nH]c1O
InChIKey: CAWIUJLJCIJYAF-UHFFFAOYSA-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 394.39, ALogP 3.3, HBA 6, HBD 5, PSA 148.26, QED 0.35
Compound (SMILES): Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VIYLMQDAPVRMRG-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.95, ALogP 5.93, HBA 4, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccc(Br)o2)cc1C
InChIKey: JHPZFNSQFYWHNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.17, ALogP 3.7, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3
InChIKey: ZBFQWDHRWPXTRT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.4, ALogP 3.56, HBA 6, HBD 1, PSA 87.58, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cncc(Br)c1
InChIKey: DJUZSLUQWIGRGM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.32, ALogP 2.81, HBA 5, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC(C)C3)n2)cc1C
InChIKey: FJFRNNAMVQHDJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 3.56, HBA 7, HBD 2, PSA 110.21, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3cc(N4C(=O)c5ccccc5C4=O)ccc3[nH]2)o1
InChIKey: GDZNNEUTRKXOIN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.34, ALogP 3.93, HBA 4, HBD 1, PSA 79.2, QED 0.56
Compound (SMILES): O=C(O)/C=C/c1cnn(-c2ccccc2)c1
InChIKey: KCURVTCIOHHDNT-VOTSOKGWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 214.22, ALogP 1.97, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1
InChIKey: BMLBNEIPBWFPTD-VAWYXSNFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.32, ALogP 4.37, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): Cc1cccc(-n2nc3c4c(ccc3c2O)C(=O)c2ccccc2C4=O)c1
InChIKey: WPZXWOYUXOWULI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.37, ALogP 3.81, HBA 5, HBD 1, PSA 72.19, QED 0.5
Compound (SMILES): Cc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1C
InChIKey: ZRDIMGZPSNNFQF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.95, ALogP 4.46, HBA 3, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): COc1cc(C(=O)NNc2nc3cc4c(cc3s2)OCO4)cc(OC)c1OC
InChIKey: ZYHRZFGKGMNSFL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.42, ALogP 2.81, HBA 9, HBD 2, PSA 100.17, QED 0.61
Compound (SMILES): COc1ccc(-c2c[n+]3c4n2CCCCC4=C(c2ccc(Br)cc2)C3)cc1.[Br-]
InChIKey: VAAGLKROVOGAHO-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.35, ALogP 5.32, HBA 2, HBD 0, PSA 18.04, QED 0.52
Compound (SMILES): N#C/C(=C/c1ccc(-c2ccccc2)o1)c1nc(-c2cccs2)cs1
InChIKey: GWMFKNFHWXZYIZ-PTNGSMBKSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 360.46, ALogP 6.2, HBA 5, HBD 0, PSA 49.82, QED 0.41
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(N=C(N)NC(Nc4ccccc4)=N3)c3cc(C)cc1c32
InChIKey: TXAFNRORXUSFMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.49, ALogP 3.08, HBA 6, HBD 3, PSA 95.11, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nc1C
InChIKey: XJJADHBSSFLUTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.48, ALogP 2.13, HBA 7, HBD 1, PSA 105.67, QED 0.75
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(C)cc2)C3=O)CC1
InChIKey: QKOSUWUCBDBFTG-STZFKDTASA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 38895 nM (pChEMBL 4.409999847412109)
Descriptors: MW 378.47, ALogP 3.45, HBA 5, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): Clc1ccc(Cl)c(-c2nn3c(COc4ccccc4)nnc3s2)c1
InChIKey: DXJXXVHVCIHABU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 377.26, ALogP 4.74, HBA 6, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): Cc1nc(-c2ccc(-n3nncc3-c3ccco3)cc2)cs1
InChIKey: FXAPHPVFKOTDSV-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.37, ALogP 3.96, HBA 6, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SMUCSNXJXDLQMA-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.48, ALogP 4.48, HBA 5, HBD 0, PSA 62.72, QED 0.48
Compound (SMILES): O=C(c1ccccc1F)N1C(=O)c2cccc3cccc1c23
InChIKey: YFGLDEBYPZIUBO-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.28, ALogP 3.78, HBA 2, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(SCc3cn4ccsc4n3)nc3ccccc3c2=O)cc1
InChIKey: ZJZLRPAGGRICSC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.52, ALogP 4.7, HBA 7, HBD 0, PSA 52.19, QED 0.32
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: HURKUWSFLUKOMW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.44, ALogP 0.8, HBA 8, HBD 1, PSA 110.08, QED 0.63
Compound (SMILES): NC(N)=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIKey: ZZBPDCYKAHMBHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 1.57, HBA 5, HBD 2, PSA 109.73, QED 0.59