lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2
InChIKey: AJHCBGCAAATPQQ-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 413.47, ALogP 2.66, HBA 6, HBD 1, PSA 90.93, QED 0.59
Compound (SMILES): COc1ccc(C2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1
InChIKey: WLQXIXYLOXQXRX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.59, ALogP 5.11, HBA 7, HBD 2, PSA 96.68, QED 0.54
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NC3CCS(=O)(=O)C3)nc2s1
InChIKey: KAMKLLQUHYPCON-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.59, ALogP 2.06, HBA 9, HBD 1, PSA 111.27, QED 0.42
Compound (SMILES): CCOc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)c1
InChIKey: ILKGJUVLTWONLM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.47, ALogP 5.34, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccn(Cc2ccccc2)c1=O
InChIKey: AJNHWYWAMPQQLH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.34, ALogP 3.2, HBA 5, HBD 1, PSA 94.24, QED 0.55
Compound (SMILES): N#CCC(=O)Nc1ncc(Cc2ccccc2Cl)s1
InChIKey: RKUMDLWOOZXJPN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.76, ALogP 3.24, HBA 4, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3c(Cl)nc4ccccc4c3s2)c1
InChIKey: SXDDMIKWLKMXRF-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 398.87, ALogP 5.37, HBA 5, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(c2ccccn2)N2CCN(CCO)CC2)c1C
InChIKey: VKNHWITZIRFHJP-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.61, ALogP 3.71, HBA 6, HBD 2, PSA 68.7, QED 0.57
Compound (SMILES): COc1ccccc1OC(C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LURXBNYVSCGDQU-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 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 398.46, ALogP 2.54, HBA 6, HBD 0, PSA 60.47, QED 0.75
Compound (SMILES): CCOC(=O)CC1(NC(=O)c2cc(COc3ccc(F)c(F)c3)on2)CCCCC1
InChIKey: WKRXRQSVAZKWCC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.43, ALogP 3.92, HBA 6, HBD 1, PSA 90.66, QED 0.65
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: NCRCQKOJCLNJPQ-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 481.59, ALogP 3.6, HBA 4, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): COc1cccc(-n2c(SCC(=O)OC(C)C)nnc2-c2cccnc2)c1
InChIKey: SJSGHANVWIDKRW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.46, ALogP 3.38, HBA 8, HBD 0, PSA 79.13, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]c(O)nc2c1)c1cccc([N+](=O)[O-])c1
InChIKey: BMOSXQQEXQAGRU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.26, ALogP 2.43, HBA 5, HBD 3, PSA 121.15, QED 0.51
Compound (SMILES): Cc1cc(Oc2ccccc2)nc2ccc(O)cc12
InChIKey: CKYIBQYUWVWFEJ-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 251.28, ALogP 4.04, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): Cc1nc2ncccn2c1-c1csc(Nc2ccccc2)n1
InChIKey: UHNUSIKXYYUMEU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.38, ALogP 3.9, HBA 6, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): O=C(CC(c1ccccc1)C1CCCCC1=O)c1ccco1
InChIKey: OCECNERAWKMEKA-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 296.37, ALogP 4.4, HBA 3, HBD 0, PSA 47.28, QED 0.77
Compound (SMILES): Cc1ccccc1CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O
InChIKey: YYJGWGHKKFYTKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.56, ALogP 4.16, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1
InChIKey: CKNHEHGGFFJNQZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.54, ALogP 3.34, HBA 7, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)c(C)n(C)c1C
InChIKey: YKMVUPVZQHKSDQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.03, ALogP 3.19, HBA 6, HBD 1, PSA 97.71, QED 0.59
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nonc12)NCCc1ccccc1
InChIKey: LYBHAFHRSBZPDV-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 359.41, ALogP 1.75, HBA 6, HBD 1, PSA 102.16, QED 0.69
Compound (SMILES): CC(C)C(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIKey: KDCZJTGZJYAWRL-FLIBITNWSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 425.24, ALogP 2.63, HBA 5, HBD 3, PSA 121.78, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccccc2SC)cc1OC
InChIKey: JIOWXODGGQXTKD-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 289.4, ALogP 4.04, HBA 4, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): CCCN1Cc2cccc(C(=O)NCc3cccs3)c2C1=O
InChIKey: BPFXRHRATARCRW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.41, ALogP 3.04, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1[nH]c(C(=O)O)c(C)c1C(=O)OC(C)C
InChIKey: BUDAPQLSIBPJFI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 225.24, ALogP 1.89, HBA 3, HBD 2, PSA 79.39, QED 0.77
Compound (SMILES): Cc1nc(OCC(=O)c2ccc(Cl)cc2)c(C#N)c2c1COC(C)(C)C2
InChIKey: UIRXQVIBEMDDOS-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 370.84, ALogP 4.03, HBA 5, HBD 0, PSA 72.21, QED 0.76
Compound (SMILES): CC(=O)NCCc1nc2cc(NC(=O)c3cccs3)ccc2n1C
InChIKey: WUZSUHWEYVZIFX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.42, ALogP 2.57, HBA 5, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): CCO/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIKey: LJYCJDJVXUPFFP-GHRIWEEISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.35, ALogP 3.25, HBA 3, HBD 0, PSA 46.61, QED 0.49
Compound (SMILES): CN(Cc1nc2c(s1)CCCC2)C(=O)CCc1nnc(-c2ccccc2)o1
InChIKey: SOBKSGZBXDENQR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.49, ALogP 3.66, HBA 6, HBD 0, PSA 72.12, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1
InChIKey: SQDOKPGHKYQJDD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.55, ALogP 2.75, HBA 8, HBD 1, PSA 106.1, QED 0.55
Compound (SMILES): CCN(CC)CCn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIKey: UXFUFRUAMAGXED-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.88, ALogP 4.28, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): O=c1c2ccccc2nc2n1CCS2(=O)=O
InChIKey: WBGXMZXUXNTNDK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.25, ALogP 0.18, HBA 5, HBD 0, PSA 69.03, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc2c(ccc3ccccc32)c1Nc1ccccc1O
InChIKey: GHLHZCXNEMGUGF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.4, ALogP 5.01, HBA 5, HBD 2, PSA 71.45, QED 0.3
Compound (SMILES): CCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1
InChIKey: HVWLSDCKJPYKLH-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.97, ALogP 6.58, HBA 4, HBD 1, PSA 70.5, QED 0.43
Compound (SMILES): O=C(COc1ccc(/C=C\[N+](=O)[O-])cc1)N1CCOCC1
InChIKey: UKMFYHIIVBBYIA-WAYWQWQTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.29, ALogP 1.17, HBA 5, HBD 0, PSA 81.91, QED 0.6
Compound (SMILES): COC(=O)c1cn(C(=O)c2ccc(OC)cc2)c2ccccc12
InChIKey: SLKRGEZZGZITAI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.32, ALogP 3.13, HBA 5, HBD 0, PSA 57.53, QED 0.7
Compound (SMILES): CC(=O)c1cccc(Nc2nc(-c3cccc(C)c3)nc3ccccc23)c1
InChIKey: DXKJZTRDTLLWSE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.43, ALogP 5.55, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): COc1ccc(-c2c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc3ccccc23)cc1
InChIKey: QZYZYZGGQGJXMN-MVXLQIMRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.62, ALogP 7.43, HBA 2, HBD 0, PSA 29.54, QED 0.28
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC
InChIKey: SJOBDBFQFJTUIT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.52, ALogP 2.7, HBA 8, HBD 0, PSA 90.68, QED 0.51
Compound (SMILES): NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1
InChIKey: MNEUHRLPCBNVQP-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 285.36, ALogP 1.89, HBA 7, HBD 3, PSA 91.99, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC#N
InChIKey: KUJDOPILYAJXIK-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 396.44, ALogP 3.08, HBA 7, HBD 1, PSA 111.64, QED 0.76
Compound (SMILES): O=C(O)CCCNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1
InChIKey: BVTFZQQRVTYKRG-GHRIWEEISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.38, ALogP 2.58, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: SCWQMFSITLQXBE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.84, ALogP 3.7, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): Cn1ncc2c(NNC(=O)Cc3ccccc3)ncnc21
InChIKey: JNQDEYJCINMXHF-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 10534 nM (pChEMBL 4.980000019073486)
Descriptors: MW 282.31, ALogP 1.05, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: WXKWWESRYLDVBU-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 331.8, ALogP 3.82, HBA 3, HBD 2, PSA 53.6, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)OC2=CC(=O)CC(C)(C)C2)cc1
InChIKey: WULVYUZAMHODCN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 258.32, ALogP 3.42, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)n3cccn3)cc12
InChIKey: UPPITRYJLJHVDA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.37, ALogP 3.28, HBA 6, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(OC(C)=O)[C@@]3(C)C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC32)C1(C)C
InChIKey: SUQFMFHTLHMZNM-NJUSJYGQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 570.68, ALogP 5.48, HBA 9, HBD 0, PSA 118.34, QED 0.34
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1cccs1
InChIKey: ARHKFOCZRIYCHN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.42, ALogP 3.68, HBA 4, HBD 1, PSA 69.97, QED 0.87
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)Nc3ncnn32)c1
InChIKey: AMNRSUAQXLGNAK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.37, ALogP 3.43, HBA 5, HBD 1, PSA 51.97, QED 0.81
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ORFIXQALCZPHRA-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 459.4, ALogP 4.11, HBA 6, HBD 0, PSA 66.88, QED 0.43
Compound (SMILES): COC(=O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: XEQMASPGYDXRCR-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  98439 nM (pChEMBL 4.006999969482422)
Descriptors: MW 356.39, ALogP 4.22, HBA 6, HBD 1, PSA 77, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: KLWGOMUHSZTWRR-WGAANODISA-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 706.4, ALogP -1.62, HBA 10, HBD 7, PSA 286.46, QED 0.09
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: NHSDRRAMZAULJE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.47, ALogP 2.61, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): CCN=C(S)NNC(=O)c1ccccc1OC(F)F
InChIKey: DIVJVCBOVDHYNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.31, ALogP 1.83, HBA 3, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc(C(=O)OC)c1
InChIKey: XGXIILFGGBJFKG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.87, ALogP 4.08, HBA 7, HBD 1, PSA 97.83, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2ccccc2O)CC1
InChIKey: QSFBNMBEIQKORM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.78, ALogP 3.28, HBA 5, HBD 1, PSA 69.85, QED 0.69
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc2c(NC(=O)CCC(=O)OC)cccc12
InChIKey: FGPUYYRHXNRCTF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.4, ALogP 2.62, HBA 6, HBD 2, PSA 110.8, QED 0.67
Compound (SMILES): CC1=NNC(=O)C1Cc1ccccc1C
InChIKey: DSJFMJFUMJPSEQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 202.26, ALogP 1.66, HBA 2, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1
InChIKey: ZYKRRWSKRVMRNJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.4, ALogP 4.25, HBA 3, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): CC(C)OC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2
InChIKey: PBPLHLBHXWGWNF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.37, ALogP 1.48, HBA 9, HBD 0, PSA 88.36, QED 0.6
Compound (SMILES): CCOC(=O)CSc1cc(CSc2ccccc2)nc(-c2ccccc2)n1
InChIKey: KILCMVKOWWCSAB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.54, ALogP 5.09, HBA 6, HBD 0, PSA 52.08, QED 0.3
Compound (SMILES): CCCN(C(=O)Cn1c(=O)oc2cc(Cl)ccc21)c1ccc(C(C)C)cc1
InChIKey: FBLRGULFXRIMQA-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 386.88, ALogP 4.81, HBA 4, HBD 0, PSA 55.45, QED 0.61
Compound (SMILES): COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccccc3C)no2)cc1
InChIKey: NUDDUKBTBOWEQU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.57, ALogP 5.52, HBA 8, HBD 0, PSA 78.86, QED 0.28
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: AHQXQIGCHUCFQZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.45, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): N=C(NOC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIKey: VJSJJKQOLNGQMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.22, ALogP 4.29, HBA 3, HBD 2, PSA 62.18, QED 0.4
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1CCCO1
InChIKey: LKEFUCFRUSFSMC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.41, ALogP 3.85, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): O=c1c([N+](=O)[O-])c(NCCN2CCCCCC2)c2ccccc2n1-c1ccccc1
InChIKey: YOMUMKBZIVEOLF-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 406.49, ALogP 4.19, HBA 6, HBD 1, PSA 80.41, QED 0.49
Compound (SMILES): CCC(C)(C)OC
InChIKey: HVZJRWJGKQPSFL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 102.18, ALogP 1.82, HBA 1, HBD 0, PSA 9.23, QED 0.52
Compound (SMILES): CC(C)CN=C(S)NC1CC2CCC(C1)N2Cc1ccccc1
InChIKey: IYUMUAYXHKXLTB-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 331.53, ALogP 3.71, HBA 2, HBD 2, PSA 27.63, QED 0.49
Compound (SMILES): COCCCn1c(SCc2ccccc2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: JEGAYGAAMNGXGG-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 399.52, ALogP 3.86, HBA 7, HBD 1, PSA 69.36, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)N4CCN(C(=O)c5ccco5)CC4)n3)cc2)cc1
InChIKey: RWXMNAXRYXFAAX-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 515.53, ALogP 2.18, HBA 9, HBD 1, PSA 135.69, QED 0.4
Compound (SMILES): CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1
InChIKey: PIJQBUHWCOSEBC-ZFCANOHDSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.39, ALogP 0.46, HBA 6, HBD 2, PSA 139.51, QED 0.69
Compound (SMILES): CSc1cccc(NC(=O)Nc2nc3c(C)cccc3s2)c1
InChIKey: DPHIIOLWWBGYNC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.45, ALogP 4.97, HBA 4, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NC(C)c2ccccc2)cn3C)CC1
InChIKey: JZXUEYIFROIERR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.59, ALogP 3.45, HBA 5, HBD 1, PSA 88.48, QED 0.62
Compound (SMILES): C=CCn1cccc(C(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: YEIWAXMYJGLJDB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.73, ALogP 2.94, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)c1C
InChIKey: YIFGWZASBLEVOG-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 484.65, ALogP 2.95, HBA 7, HBD 1, PSA 82.08, QED 0.72
Compound (SMILES): CN(C(=O)CSc1nc2ccc(NC(=O)COc3ccccc3)cc2s1)c1ccccc1
InChIKey: QBNYVZJJTOCRKA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 463.58, ALogP 5.07, HBA 6, HBD 1, PSA 71.53, QED 0.37
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCCC2c2cccnc2)no1
InChIKey: YYTVFYPLLONJAD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.89, ALogP 4.68, HBA 6, HBD 0, PSA 77.69, QED 0.57
Compound (SMILES): Cc1ccc(NC(S)=NC2CCCC2)cc1C
InChIKey: YLIQIMOIJAEMCF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.39, ALogP 3.94, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(Cl)cc1)n2C
InChIKey: DCWABFZAUQHICT-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6824.37 nM (pChEMBL 5.170000076293945)
Descriptors: MW 434.95, ALogP 2.73, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): CCCCCOC(=O)NCCOC(=O)Nc1ccc(C(=O)OCC)cc1
InChIKey: GEXXZANFQWQMSX-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 366.41, ALogP 3.33, HBA 6, HBD 2, PSA 102.96, QED 0.37
Compound (SMILES): CCn1cc(Cl)c(C(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2O)n1
InChIKey: VFCFBVVKGKWBBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.92, ALogP 5.41, HBA 5, HBD 1, PSA 70.72, QED 0.46
Compound (SMILES): CCn1cc(C(=O)NCc2cccc(F)c2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: RWOOFKAIWFJHPB-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 520.54, ALogP 3.79, HBA 6, HBD 1, PSA 87.79, QED 0.42
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: MEDMTISHPJCRKY-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.47, ALogP 3.42, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC(C)c1ccccc1
InChIKey: YYXJFGVZHAYZCA-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 365.44, ALogP 3.63, HBA 7, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)cc2)c(Sc2ccccc2)c2ccccc21
InChIKey: VIFWMGUBAUKVOY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.48, ALogP 5.65, HBA 3, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): c1ncn(CCOCCOc2ccc3c(c2)CCC3)n1
InChIKey: YRSGXVHTUIVZIX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.34, ALogP 1.86, HBA 5, HBD 0, PSA 49.17, QED 0.72
Compound (SMILES): Clc1ncccc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: QDUJXZPOLFTYRD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.8, ALogP 4.8, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: RLPGOHKHSWOWAK-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 484.53, ALogP 5.79, HBA 6, HBD 1, PSA 89.57, QED 0.46