lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1
InChIKey: NWFWXGSWSAQHDQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.47, ALogP 4.42, HBA 4, HBD 1, PSA 63.47, QED 0.57
Compound (SMILES): CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCCCC1
InChIKey: RSWOYYJLLJHDID-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.94, HBA 5, HBD 1, PSA 67.23, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC
InChIKey: AQTIYCHYBRWPPP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.85, ALogP 3.68, HBA 5, HBD 0, PSA 51.13, QED 0.76
Compound (SMILES): Cc1nn(C(=O)c2cc3sccc3[nH]2)c(C)c1C
InChIKey: HBQNHWVUGSIOTB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.33, ALogP 3.04, HBA 4, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): COc1cc(OC)c2c(C)c(Cl)c(=O)oc2c1
InChIKey: GJNSAJDHVCGBMI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.67, ALogP 2.77, HBA 4, HBD 0, PSA 48.67, QED 0.77
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1
InChIKey: XSTDPHXGYBXJLS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.4, ALogP 4.74, HBA 6, HBD 1, PSA 82.85, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1
InChIKey: ALGZJIRUIRPIBH-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.45, ALogP 3.68, HBA 6, HBD 2, PSA 73.19, QED 0.71
Compound (SMILES): CCCOc1ccc(CSCCN=C(S)Nc2ccccc2)cc1
InChIKey: HLNDVSRRVIOSDC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.55, ALogP 5.11, HBA 3, HBD 2, PSA 33.62, QED 0.28
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2ccccc2oc1=O
InChIKey: ALAZKHHIMOUNCX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.36, ALogP 1.25, HBA 5, HBD 1, PSA 71.78, QED 0.66
Compound (SMILES): CN1CCSc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: FRWDUPKKYSQCFI-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.37, ALogP 3.62, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(Cl)cc1
InChIKey: GARHAARZTBYLAL-SSZFMOIBSA-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 326.83, ALogP 5.38, HBA 3, HBD 0, PSA 40.17, QED 0.71
Compound (SMILES): COC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O
InChIKey: LTALDERGPAZTDC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.26, ALogP 1.83, HBA 5, HBD 1, PSA 76.74, QED 0.66
Compound (SMILES): O=C(Nn1cc(C(=O)Nc2ccc(F)cc2F)c2ccccc2c1=O)c1cnccn1
InChIKey: OCVPIESORLCXCP-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.36, ALogP 2.71, HBA 6, HBD 2, PSA 105.98, QED 0.53
Compound (SMILES): CC1CCc2nc(NC(=O)C3COc4ccccc4O3)sc2C1
InChIKey: IKVLLRBPVWMMBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.41, ALogP 3.05, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C#N)cc2c1
InChIKey: DXCXCALBJCVYME-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.52, ALogP 2.7, HBA 7, HBD 0, PSA 95.76, QED 0.61
Compound (SMILES): CCN1CCN(c2c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)CC1
InChIKey: BCUBLTGIFRNYBY-UNOMPAQXSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.62, ALogP 2.7, HBA 9, HBD 0, PSA 85.72, QED 0.47
Compound (SMILES): CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc1
InChIKey: CFJKPSPNYKZMNU-MXWIWYRXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.43, ALogP 4.97, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(C)c4)C3=O)cc2)CC1
InChIKey: CFZVDKIKDGHATA-JBASAIQMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 540.73, ALogP 5.04, HBA 5, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): c1coc(CNc2nc3sc4c(c3c3ncnn23)CCCC4)c1
InChIKey: BHZQDIWPVGIXOR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.4, ALogP 3.42, HBA 7, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): Cl.Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O
InChIKey: QWPTUXYDCKCCOH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.49, ALogP 1.6, HBA 5, HBD 1, PSA 73.12, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(O)n2c(C#N)c(C#N)nc2n1
InChIKey: YCHYELKXHLWOPF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 241.25, ALogP 1.48, HBA 6, HBD 1, PSA 98, QED 0.75
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)Nc3ccc(Cl)cn3)o2)cc1
InChIKey: VXPNLKWYIGPBGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.81, ALogP 4.56, HBA 5, HBD 1, PSA 73.59, QED 0.66
Compound (SMILES): C=CCN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: JJFITTKCFGEHJI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.79, ALogP 3.33, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: HPRZFUAROFYYPE-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 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 385.76, ALogP 4.35, HBA 5, HBD 2, PSA 114.48, QED 0.5
Compound (SMILES): Nc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: CLSSRJKZGCCBKL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.16, ALogP 3.25, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIKey: AYRBYASXVNWJMF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 490.99, ALogP 5.25, HBA 6, HBD 1, PSA 77.75, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(Br)o1
InChIKey: OHFVLUBHWQGIAF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.25, ALogP 5.08, HBA 5, HBD 1, PSA 81.68, QED 0.45
Compound (SMILES): O=c1oc(Nc2ccc(F)cc2)nc2ccccc12
InChIKey: ZJRYLLUSHLIXLF-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.24, ALogP 3.07, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2
InChIKey: ZSSUVBRNIFWDQX-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 437.46, ALogP 3.81, HBA 7, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): CN1CCc2nc(SCC(=O)Nc3cccc(F)c3)c(C#N)c(-c3cccs3)c2C1
InChIKey: KQHZOEMDUSISFN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.55, ALogP 4.54, HBA 6, HBD 1, PSA 69.02, QED 0.59
Compound (SMILES): CCN=C(S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccco1
InChIKey: FRMFVZJJAMXHDB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.51, ALogP 4.73, HBA 2, HBD 2, PSA 44.53, QED 0.38
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)OCc1cccc(F)c1
InChIKey: SSXZPNGBXXEABB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.3, ALogP 2.35, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: KIZGUZNDUXESAE-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 355.78, ALogP 4.03, HBA 4, HBD 1, PSA 96.03, QED 0.38
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2cccc(-c3ccc(O)cc3)c2)CC1
InChIKey: GULAIMWOEJOSAX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.49, ALogP 4.42, HBA 4, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): Cc1snc(SCC(=O)c2ccc(Cl)cc2)c1C#N
InChIKey: LSDZMSKELSKFDK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.82, ALogP 3.95, HBA 5, HBD 0, PSA 53.75, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)NCCSCc1ccc(Cl)cc1
InChIKey: FFVZZIATZBPJJZ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.86, ALogP 3.93, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1
InChIKey: NWGDPOFKYBSRFM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.48, ALogP 3.25, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1
InChIKey: GQMCJLIOCLNLLS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.35, ALogP 2.53, HBA 5, HBD 3, PSA 110.29, QED 0.56
Compound (SMILES): COc1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: BCGNRQQCLBFTFI-ZROIWOOFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.31, ALogP 1.95, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CC(C)CCN=C(S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: UUZCHEBZXJRIDR-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.35, ALogP 3.34, HBA 3, HBD 2, PSA 67.53, QED 0.28
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1
InChIKey: AQTMIFPBYXUMBN-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.37, ALogP 4.36, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: FYJKEJZGNQVNLC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 307.35, ALogP 4.2, HBA 3, HBD 2, PSA 58.56, QED 0.76
Compound (SMILES): CC(=O)c1c(S)nc(-c2ccccc2)nc1N1CCN(C)CC1
InChIKey: RDYCBSJCRLVAHI-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 328.44, ALogP 2.39, HBA 6, HBD 1, PSA 49.33, QED 0.53
Compound (SMILES): Cc1cc(C2=NN=C(Nc3ccccc3)SC2)c(C)n1C
InChIKey: VPKQZDQIXQRTNN-UHFFFAOYSA-N
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.42, ALogP 3.56, HBA 5, HBD 1, PSA 41.68, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(Cc3ccc(N)cc3)nc2c1.Cl
InChIKey: HZQYRPAOALICFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.31, ALogP 3.04, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2ccc([N+](=O)[O-])c(O)c12
InChIKey: TXSIWBDMPGEZMX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.68, ALogP 3.73, HBA 5, HBD 1, PSA 93.58, QED 0.57
Compound (SMILES): Cl.O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1
InChIKey: MOMYNTLFJILYDI-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.28, ALogP 2.37, HBA 6, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): CCOC(=O)c1ccoc1CSCc1ccc(C(=O)OC)o1
InChIKey: GUIKXOLCACFUBW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.35, ALogP 3.27, HBA 7, HBD 0, PSA 78.88, QED 0.72
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(OCC)c1
InChIKey: UZFUKAFBHUUPDB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.42, ALogP 2.7, HBA 7, HBD 2, PSA 118.08, QED 0.84
Compound (SMILES): CN(C(=S)SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1)C1CCCCC1
InChIKey: HJWRBRYEHDMZIB-VKAVYKQESA-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 386.55, ALogP 4.64, HBA 5, HBD 2, PSA 75.94, QED 0.45
Compound (SMILES): Cc1ccc(C2=Nc3c(c(=O)[nH]c(=O)n3-c3ccc(F)cc3)C(C(F)(F)F)(C(F)(F)F)N2)cc1
InChIKey: UVWNKIZDVOMCKS-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 486.35, ALogP 3.97, HBA 5, HBD 2, PSA 79.25, QED 0.54
Compound (SMILES): CCCCN(Cc1cc2ccccc2nc1O)C(=O)c1ccccn1
InChIKey: HXEITUCGWRCNCS-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 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 335.41, ALogP 3.78, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2ccccc2)c1
InChIKey: DKHUVPFSHILVQW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 261.71, ALogP 3.66, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(N)cc(N)n1
InChIKey: YQDQWQNGHJURHC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.53, ALogP 3.28, HBA 9, HBD 3, PSA 133.22, QED 0.3
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccc2c(c1)OCO2
InChIKey: VRTZCBRSBUCIKR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.35, ALogP 2.94, HBA 6, HBD 2, PSA 98.88, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: AQIZMZUKERFYOV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.5, ALogP 5.34, HBA 3, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3)c2ncn1Cc1ccco1
InChIKey: XVFWCJGBIXHIPN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 407.43, ALogP 3.98, HBA 7, HBD 0, PSA 78.74, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c(OC)c1
InChIKey: AYWXKYXYRGUMLT-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 399.48, ALogP 2.9, HBA 8, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: SSZOIAVMSLBHAT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498.59, ALogP 4.77, HBA 9, HBD 1, PSA 102.33, QED 0.28
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NCc4ccco4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: QSXFZPHCBLVPRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.47, ALogP 3.82, HBA 5, HBD 1, PSA 81.31, QED 0.72
Compound (SMILES): C=C(C)Cn1c(S)nnc1-c1cccs1
InChIKey: XPMCJTVMOPHXLA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 237.35, ALogP 2.87, HBA 5, HBD 1, PSA 30.71, QED 0.66
Compound (SMILES): Cc1ccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)cc1
InChIKey: YLRIIEKOEYGRFS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.34, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccccc2)nc2ccccc12
InChIKey: LDEHPRNCJJXOFE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.41, ALogP 3.95, HBA 5, HBD 0, PSA 52.08, QED 0.4
Compound (SMILES): Oc1nc(-c2ccco2)nc2sc3c(c12)CCCC3
InChIKey: JCOZCJBKRYCGGJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.33, ALogP 3.54, HBA 5, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccccc1)CC(C(Cl)Cl)=N2
InChIKey: POCZRLSDYXJPKB-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 317.22, ALogP 5.4, HBA 2, HBD 0, PSA 24.72, QED 0.66
Compound (SMILES): CCc1cc(C(=O)Cc2nc3ccccc3[nH]2)c(O)cc1O
InChIKey: NOAMWSDXXUFTRI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 2.96, HBA 4, HBD 3, PSA 86.21, QED 0.65
Compound (SMILES): COC(=O)c1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c(C)c(C)sc3nc12
InChIKey: BOLFGSXQNINCCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.43, ALogP 3.39, HBA 8, HBD 1, PSA 97.97, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(Cl)cc2)nc1-c1cccs1
InChIKey: VTYLAPPZMSIUIZ-UHFFFAOYSA-N
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.85, ALogP 4.9, HBA 5, HBD 2, PSA 62.22, QED 0.69
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nc(O)c3ccccc3n2)c1C
InChIKey: ZOQYZCVUNQCAOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.46, ALogP 3.38, HBA 7, HBD 1, PSA 77.24, QED 0.39
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1
InChIKey: IQPWJPPZXNWEIA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.38, ALogP 2.43, HBA 8, HBD 1, PSA 98.48, QED 0.61
Compound (SMILES): O=C(OCc1csc(-c2ccccc2)n1)c1ccccc1O
InChIKey: AZWZWJWKZKCJKA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.36, ALogP 3.87, HBA 5, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): CC(C)n1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: DAEFPNAAMHBGJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.42, ALogP 4.11, HBA 4, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: MLOHWVOLTHAXEV-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 2.18, HBA 4, HBD 3, PSA 79.46, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1)C(F)F
InChIKey: AFYSBOFSBZXDRD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.94, ALogP 3.86, HBA 4, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)cnn2c1O
InChIKey: NJPVMBJLVSOTIU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.24, ALogP 3.28, HBA 6, HBD 1, PSA 76.72, QED 0.69
Compound (SMILES): CN(C)CCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: PZUMUFDOVFAONE-MDZDMXLPSA-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 = 45290 nM (pChEMBL 4.340000152587891)
Descriptors: MW 296.37, ALogP 3.08, HBA 5, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)c1c(O)c2c(n(Cc3ccccc3)c1=O)CCCC2
InChIKey: NIVRSVVKSYHBRU-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 3.13, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccccc1Cl
InChIKey: LZFXQKFIHPRDJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.91, ALogP 3.78, HBA 6, HBD 0, PSA 76.15, QED 0.42
Compound (SMILES): Cc1ccc(N)cc1-n1c(C)ccc1C
InChIKey: RKORJKONKLIMLO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.28, ALogP 2.98, HBA 2, HBD 1, PSA 30.95, QED 0.7
Compound (SMILES): COc1ccc(C(=O)C(CCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1.Cl
InChIKey: UMLVDRIVTGTJNH-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 496.69, ALogP 5.56, HBA 6, HBD 2, PSA 76.66, QED 0.35
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: YJLAGRNZXPNFEG-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 426.9, ALogP 3.37, HBA 5, HBD 2, PSA 77.67, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1csnn1
InChIKey: RDWJFFDGBRRSPI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.78, ALogP 2.32, HBA 5, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): COCCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIKey: WETZZPZVAAOMLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.35, ALogP 3.35, HBA 3, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
InChIKey: MEVRLBIBNMVYDC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.87, ALogP 3.77, HBA 5, HBD 0, PSA 42.66, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(=O)cc(O)n2C)cc1
InChIKey: KBLDFCXMAHXNPR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.36, ALogP 1.53, HBA 6, HBD 2, PSA 84.22, QED 0.66
Compound (SMILES): COC(=O)c1sc2nc(C)nc(SCC(=O)N3CCC(C(=O)O)CC3)c2c1C
InChIKey: IITGIJXNMDDSEQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.52, ALogP 2.51, HBA 8, HBD 1, PSA 109.69, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cc(C(C)C)on2)c(OC)cc1Cl
InChIKey: NQKWRELILZFNQJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.76, ALogP 3.72, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): O=C(CSc1ccccn1)c1ccc(F)cc1
InChIKey: UFEDGNOFTXHLIN-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 247.29, ALogP 3.2, HBA 3, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: BKTVAGCHZGSVFM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.37, ALogP 3.64, HBA 4, HBD 1, PSA 72.3, QED 0.87
Compound (SMILES): O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCCCC1
InChIKey: BLENAHNQPVGUKL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.81, ALogP 1.91, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccco1
InChIKey: HEDBGTSQVYBAMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.47, ALogP 3.18, HBA 8, HBD 2, PSA 114.94, QED 0.41
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3cc4ccccc4o3)cc12
InChIKey: AQJOZSBVEFLZGH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.41, ALogP 3.68, HBA 6, HBD 2, PSA 93.82, QED 0.52
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RTWGBVPRSMQHNZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.54, ALogP 2.88, HBA 5, HBD 1, PSA 103.86, QED 0.65