lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)Nc1ccc2[nH]ncc2c1)c1ccccc1
InChIKey: ZXVDMWFGCWOTEP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.36, ALogP 2.69, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIKey: YKUXZIIWJSABPN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.49, ALogP 3.79, HBA 6, HBD 1, PSA 97.41, QED 0.52
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: RHUWBINLYPJMNB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.39, ALogP 3.42, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): COc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccco1
InChIKey: UZDNCETXSLHMON-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 3.8, HBA 4, HBD 0, PSA 44.37, QED 0.68
Compound (SMILES): Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O
InChIKey: CERAMFLZAAUZAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.45, ALogP 3.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): N#CCC(=N)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ACRCBHGQGICMJH-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 246.29, ALogP 1.84, HBA 3, HBD 1, PSA 54.12, QED 0.64
Compound (SMILES): C=CCn1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21
InChIKey: QCMIHSGQCVIPKY-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.54, ALogP 5.32, HBA 7, HBD 2, PSA 113.12, QED 0.28
Compound (SMILES): COc1ccc(C(N)CCc2ccc(C)o2)cc1.Cl
InChIKey: LTIMGHGBVGIOFZ-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 245.32, ALogP 3.23, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCCO4)s1
InChIKey: BAHVTSFWVQQWLN-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.5, ALogP 3.46, HBA 8, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl
InChIKey: VGSAKAXHLKUBTF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.42, ALogP 1.1, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NCc3ccco3)CC2)n1
InChIKey: PJJWZTGEEYMYTJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.39, ALogP 2.22, HBA 5, HBD 1, PSA 71.26, QED 0.94
Compound (SMILES): CCOC(=O)Cc1ccc(NCc2ccc(Cl)cc2)cc1.Cl
InChIKey: FYUQVBSSUQQPOF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.79, ALogP 4.06, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CSCCC(NC(=O)C1CCCCC1)c1nc2ccccc2[nH]1
InChIKey: QCFABUCGHMDLHD-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.49, ALogP 4.05, HBA 3, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CC1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: UFLHDBCVXZGJMP-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.5, ALogP 2.99, HBA 5, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: SRVATEPENVALCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 3.14, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JFZRXJSPFDMTIE-NTEUORMPSA-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 362.88, ALogP 3.46, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)C1
InChIKey: ULOWNBLXQZAVGV-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 365.47, ALogP 4.01, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): CCN(CC(=O)NC(=O)NCc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: IJKIIIGETUCPNF-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 393.45, ALogP 2.18, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(c1cnccn1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: JWGUDDMHZNCSGD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 410.52, ALogP 3.86, HBA 5, HBD 1, PSA 88.33, QED 0.78
Compound (SMILES): COCCn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O
InChIKey: FGUMUZKTCACZCX-UHFFFAOYSA-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 = 5466 nM (pChEMBL 5.260000228881836)
Descriptors: MW 290.32, ALogP 0.38, HBA 6, HBD 3, PSA 102.14, QED 0.71
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIKey: UPNQBCUWBKQRGE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.35, ALogP 3.6, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc2c(c1)OCO2
InChIKey: IEVRHKNXSLFPRZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.44, ALogP 3.22, HBA 6, HBD 1, PSA 84.25, QED 0.7
Compound (SMILES): CCC(=O)Nc1nnc(-c2ccc(Cl)s2)o1
InChIKey: XJXXDDWIJBBAAP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 257.7, ALogP 2.8, HBA 5, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cc2ccsc2)cc1
InChIKey: ZZSPSWNGTOXIBQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.33, ALogP 3.13, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2)nc1)c1ccncc1
InChIKey: ILPUQDASKXKQDR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.34, ALogP 2.98, HBA 4, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1F)C(=Cc1sc(N2CCOCC2)nc1-c1ccccc1)C(=O)Nc1ccccc1F
InChIKey: RZKIQSAFDPZKKZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 546.6, ALogP 5.59, HBA 6, HBD 2, PSA 83.56, QED 0.18
Compound (SMILES): O=C(NCc1ccccn1)C(=O)NN=C1CCCCCCC1
InChIKey: WKTDOXAYLRNLJQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.38, ALogP 1.91, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): O=C1OC(c2ccccc2)=N/C1=C\C=C\c1ccccc1[N+](=O)[O-]
InChIKey: VEUIMDACLPJDDY-RCTBWUFCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.3, ALogP 3.5, HBA 5, HBD 0, PSA 81.8, QED 0.37
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIKey: CAYHWTMJZDSYLP-JJFYIABZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.54, ALogP 3.43, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): Cc1ccc(NNC(=O)C2CCC2)cc1C
InChIKey: NTTDSDVSBFFWKA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.3, ALogP 2.55, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CCCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIKey: JMNMDKNQWLSFEX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 353.44, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc2c(c1)OCCO2
InChIKey: XHASPIQPOSWHTQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.42, ALogP 3.51, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): Cc1c(C(=O)c2ccc(F)cc2)c2ccccn2c1CCc1ccccn1
InChIKey: PQNVIVZGEIULFM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.42, ALogP 4.8, HBA 3, HBD 0, PSA 34.37, QED 0.48
Compound (SMILES): CCOS(=O)(=O)[O-].CC[n+]1c(/C=C/Nc2ccccc2)oc2ccc(OC)cc21
InChIKey: QTCWNETWXOJNIB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 295.36, ALogP 3.83, HBA 3, HBD 1, PSA 38.28, QED 0.73
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LWARZHCBOZLZEI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.42, ALogP 1.72, HBA 4, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(OCC2CCCO2)cc1
InChIKey: IIWNGLGBKYAGTD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.36, ALogP 5.93, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1
InChIKey: RSOSGPICXVTFHE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 3.66, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: FHPMCQOMXCVOKG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.57, ALogP 3.41, HBA 4, HBD 1, PSA 39.15, QED 0.76
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCC(=O)NN)cc2O)cc1OC
InChIKey: XTLHILMSAMXERQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 384.39, ALogP 1.84, HBA 7, HBD 4, PSA 131.72, QED 0.28
Compound (SMILES): CCN(CCn1cccn1)Cc1nc(-c2ccc(F)c(OC)c2)oc1C
InChIKey: NLVHKPCDJBLIFU-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 358.42, ALogP 3.52, HBA 6, HBD 0, PSA 56.32, QED 0.62
Compound (SMILES): COC(=O)C1(O)CC(C(C)C)=NN1C(=O)c1ccc(Cl)cc1
InChIKey: UQLPJCJMLCXHQP-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 324.76, ALogP 2.06, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cc4ccccc4o3)ccc2n1C
InChIKey: ZJVZRHBVSDKYIE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.38, ALogP 4.16, HBA 3, HBD 1, PSA 47.17, QED 0.62
Compound (SMILES): O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: ZOVYCKLIBFQJHS-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 477.52, ALogP 4.25, HBA 6, HBD 0, PSA 83.95, QED 0.39
Compound (SMILES): COc1ccc2cc(C#N)c(Nc3cccc(F)c3)nc2c1
InChIKey: BIECTEVBDIYSPM-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 293.3, ALogP 4, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCC(C)C)cc12
InChIKey: QNZHITKEQLAKNG-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 425.58, ALogP 3.18, HBA 5, HBD 2, PSA 77.57, QED 0.68
Compound (SMILES): CCCn1c(C)cc(C(=O)COC(=O)c2nccnc2N)c1C
InChIKey: VITFIQHCXHLGPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 1.93, HBA 7, HBD 1, PSA 100.1, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1C
InChIKey: KSBKGTKWFUQFHH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.41, ALogP 1.6, HBA 6, HBD 1, PSA 97.93, QED 0.8
Compound (SMILES): COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccccc2)n2nnnc2N1
InChIKey: VFDULVPMJZSIHN-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.39, ALogP 2.31, HBA 8, HBD 1, PSA 99, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)c3ccccc23)cc1
InChIKey: XPZGOAGTACUABZ-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 492.58, ALogP 3.61, HBA 7, HBD 0, PSA 76.26, QED 0.38
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1cc2ccccc2cc1O
InChIKey: XFCCKOHKVLGFGL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.42, ALogP 5, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): Cc1ccccc1OCC(=O)NCCC1=CCCCC1
InChIKey: YSLGNUBOLKYCJY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.38, ALogP 3.38, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COc1cc(NC(=O)COC(=O)/C=C/c2ccccc2Cl)cc(OC)c1
InChIKey: USMFYGVQQHCJMK-BQYQJAHWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.81, ALogP 3.55, HBA 5, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3Br)sc2n1
InChIKey: BVTZDQPWBFQIJB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.28, ALogP 4.51, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccccc1
InChIKey: RYZASTLRWDIWHR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 2.42, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccsc1
InChIKey: GKWSBQQUIXFONZ-KPKJPENVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.22, ALogP 3.18, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2CCOCC2)n1
InChIKey: UFNBHNWNVMMUCR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 271.24, ALogP 2.12, HBA 4, HBD 0, PSA 49.15, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nc2cc(C(=O)N3CCCC3)ccc2c(=O)n1Cc1ccccc1
InChIKey: YYNWKMNVQAIPEI-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 451.55, ALogP 3.34, HBA 7, HBD 0, PSA 81.5, QED 0.31
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1
InChIKey: NTFSRAZSEJROKC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.39, ALogP 3.36, HBA 6, HBD 1, PSA 77.5, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(c2ncccn2)CC1
InChIKey: MWBWBHRTQPZSQJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.32, ALogP 1.43, HBA 5, HBD 0, PSA 62.47, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)/C(C#N)=C/c2cc3ccc(C)cc3nc2N2CCOCC2)cc1
InChIKey: OOGBUBDEGXEWRY-CJLVFECKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.52, ALogP 4.49, HBA 5, HBD 1, PSA 78.25, QED 0.48
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc1
InChIKey: NTUFEBBTJBFFBV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.48, ALogP 4.68, HBA 4, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): c1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: BSDZLWKEACOABU-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 222.25, ALogP 3.42, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(F)cc1
InChIKey: ZWTDWIMWUJLLOB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.76, ALogP 3.22, HBA 4, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): Oc1nc(-c2cccnc2)nc2sc(-c3ccccc3)cc12
InChIKey: WSOJFBCHEQPUNS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.36, ALogP 4.13, HBA 5, HBD 1, PSA 58.9, QED 0.6
Compound (SMILES): N=c1c2c(ncn1Cc1ccco1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIKey: YIGBSQVLQFJCDF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.46, ALogP 5.44, HBA 5, HBD 1, PSA 64.04, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)no2)cc1OC
InChIKey: PIKYGPSHLJUJCU-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.41, ALogP 3.64, HBA 8, HBD 1, PSA 101.28, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc(OC)c(OC)c(OC)c1)NCC2
InChIKey: UGOVBXCSQHMXPG-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 = 596.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.42, ALogP 2.96, HBA 6, HBD 1, PSA 58.18, QED 0.86
Compound (SMILES): CC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N1CCc2ccccc21
InChIKey: GLCZABYFEMMPFG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.56, ALogP 5.28, HBA 5, HBD 0, PSA 58.98, QED 0.4
Compound (SMILES): COc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2)cc(OC)c1OC
InChIKey: GCFPJKWCGPBCLC-MDZDMXLPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.47, ALogP 2.06, HBA 6, HBD 3, PSA 97.92, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2
InChIKey: OKNYPLINMPVUFV-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 368.4, ALogP 3.79, HBA 5, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIKey: VPFCDUVXTZBVDX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.85, ALogP 3.7, HBA 6, HBD 2, PSA 131.3, QED 0.45
Compound (SMILES): c1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1
InChIKey: QWYBMIQGHJNHDW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.4, ALogP 1.94, HBA 6, HBD 0, PSA 49.56, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: CCFWMLBIZUVFHI-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 350.4, ALogP 3.42, HBA 5, HBD 1, PSA 74.66, QED 0.79
Compound (SMILES): Cc1ccc(NC(S)=NN=C(S)NC2CCCCC2)cc1
InChIKey: WKJAXTXVFWURFQ-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 322.5, ALogP 3.82, HBA 2, HBD 4, PSA 48.78, QED 0.3
Compound (SMILES): Cc1cc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c2ccccc2n1
InChIKey: BDDPXUZRHMQXHU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.45, ALogP 4.33, HBA 6, HBD 0, PSA 75.4, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1
InChIKey: OBQBIFFCSQJXEK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.47, ALogP 4.35, HBA 6, HBD 1, PSA 115.61, QED 0.29
Compound (SMILES): O=Cc1ccc(Oc2ncccn2)cc1
InChIKey: CGSRJSIAGKSMHU-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 200.2, ALogP 2.08, HBA 4, HBD 0, PSA 52.08, QED 0.71
Compound (SMILES): CSc1sc(C(=O)NN)c2c1C1(CCC2)SCCS1
InChIKey: QZWYADYTGKLZQS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.54, ALogP 3.04, HBA 6, HBD 2, PSA 55.12, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)no1
InChIKey: UQJOWWRFGXPRSO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.5, ALogP 3.42, HBA 5, HBD 1, PSA 92.51, QED 0.61
Compound (SMILES): CCSc1nnc(-c2cccs2)o1
InChIKey: UUHWQIJNRVYPJA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 212.3, ALogP 2.91, HBA 5, HBD 0, PSA 38.92, QED 0.73
Compound (SMILES): CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: QGTSYVOLLFJHAH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.67, ALogP 2.01, HBA 8, HBD 0, PSA 91.64, QED 0.55
Compound (SMILES): C=C(C)CN=C(S)Nc1cccc2cnccc12
InChIKey: XDMZXVDNAGXBPE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 257.36, ALogP 3.51, HBA 2, HBD 2, PSA 37.28, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(OC)c1
InChIKey: KLNRXAWZZKEUIQ-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 306.32, ALogP 1.54, HBA 5, HBD 2, PSA 88.1, QED 0.83
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(OC(=S)N2CCOCC2)cc1
InChIKey: KEWCGDMCMSRWDQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.87, ALogP 3.59, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1
InChIKey: SEGUFPBABSHEBQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.58, ALogP 3.71, HBA 5, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1Cl
InChIKey: HGVQUWMFSXHGNI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.91, ALogP 2.91, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: MPUWVYOSMLOBGW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  149.3 nM (pChEMBL 6.826000213623047)
Descriptors: MW 336.39, ALogP 2.83, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CC(Cc1ccccc1)N/C=C1/CC(=O)NC1=O
InChIKey: AWIISZGNLGRGGZ-XFXZXTDPSA-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 244.29, ALogP 1.14, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(c1nc2ccc(Cl)cn2c1CNCC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCCCCCC1
InChIKey: AMLGHOZZKQRBSX-HSALFYBXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.02, ALogP 5.09, HBA 4, HBD 1, PSA 49.64, QED 0.5
Compound (SMILES): Nc1ccc2oc(-c3ccc4[nH]cnc4c3)nc2c1
InChIKey: ZGDMZBQVYDRREE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.26, ALogP 2.95, HBA 4, HBD 2, PSA 80.73, QED 0.51