lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: SRAJBGDGYOOTRL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.52, ALogP 3.79, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(c2ccccc2F)CC1
InChIKey: RBLWZLRBLRLJGY-CMDGGOBGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.84, ALogP 3.49, HBA 4, HBD 0, PSA 40.85, QED 0.65
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C(C)(C)C)on2)cnn1-c1ccccc1
InChIKey: USOVZFLINHPQKW-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.44, ALogP 4.36, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): O=c1c2cccc3c2c(nn1CN1CCOCC1)-c1ccccc1-3
InChIKey: PELFLHJNFVUUPI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.36, ALogP 2.33, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=C1N=C(Nc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIKey: QSZDMLWIDLRYGL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.24, ALogP 2.61, HBA 4, HBD 1, PSA 84.6, QED 0.67
Compound (SMILES): CCN(C(=O)CN1CCCCC1)C1(C)C(=O)c2ccccc2C1=O
InChIKey: GWEISXZPZHWYOU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.41, ALogP 2.16, HBA 4, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CNCC(C)O)c1.O=C(O)C(=O)O
InChIKey: BWUGUWRZBMKTSW-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 421.52, ALogP 1.82, HBA 6, HBD 3, PSA 107.97, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)c2noc3c2CCCCC3)cc1
InChIKey: UBEISKHWTIDIGN-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 300.36, ALogP 2.88, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
InChIKey: VTKSXUMIWGYJKD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.25, ALogP 1.27, HBA 8, HBD 0, PSA 88.12, QED 0.46
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1
InChIKey: ICWPUNAVKYBGBL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.53, ALogP 2.5, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): O=C(COC(=O)c1cnccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ZBLLNJHDRFSLTH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.68, ALogP 2.08, HBA 7, HBD 0, PSA 112.29, QED 0.36
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: YJIBGBFCPQOSDR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.46, ALogP 3.39, HBA 6, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): Br.COc1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: CNUAYIOESJBQRF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 214.27, ALogP 2.5, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): OCCCc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIKey: XATKXXCDPPBZLW-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 332.41, ALogP 3.26, HBA 5, HBD 2, PSA 62.97, QED 0.75
Compound (SMILES): O=Cc1ccc(Oc2ccc(F)cc2)nc1
InChIKey: CXDXKVFZZZMJQB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.2, ALogP 2.83, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1ccc(F)c(F)c1F
InChIKey: FUQITBRZYGKPHI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.35, ALogP 3.51, HBA 4, HBD 3, PSA 79.46, QED 0.67
Compound (SMILES): CC(C)N=C(S)N1CCn2c(nc3ccccc32)C1
InChIKey: UCCQWIGHCGRERR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.39, ALogP 2.55, HBA 3, HBD 1, PSA 33.42, QED 0.49
Compound (SMILES): Cc1cc(C)cc(OCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIKey: MAUHZDNUYZIQDD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.37, ALogP 2.44, HBA 6, HBD 1, PSA 90.93, QED 0.62
Compound (SMILES): Cc1ccc(-n2cc(CNC(C)c3cnn(C)c3C)c(-c3ccc(F)cc3)n2)cc1
InChIKey: MBDOYHYQUXBBFT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 49985 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.51, ALogP 4.88, HBA 5, HBD 1, PSA 47.67, QED 0.5
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)c2cccnc12
InChIKey: CVTLDWJJHFEMJY-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 374.49, ALogP 4.16, HBA 5, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: KMHGQQFBNVJDGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.88, ALogP 4.06, HBA 3, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)O)cc1Cl
InChIKey: FHFFZQVWNMAMDH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccccc1
InChIKey: NKOIZMNRAAQGDI-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 367.2, ALogP 2.52, HBA 5, HBD 0, PSA 81.27, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1
InChIKey: LRQNNDAPQSDOCO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.33, ALogP 4.93, HBA 5, HBD 0, PSA 58.81, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: FEOSMDULBVGBIP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.44, ALogP 3.42, HBA 4, HBD 2, PSA 70.39, QED 0.88
Compound (SMILES): Cc1nc(Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1
InChIKey: GLWNPMWWZHZFAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.32, ALogP 4.16, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): CN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(F)cccc2s1.Cl
InChIKey: BKNKNAAIXWCHSF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 425.49, ALogP 4.14, HBA 6, HBD 0, PSA 66.65, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(c3cc(C)nc4nnnn34)CC2C)c1
InChIKey: YTYSUZDZMUFJDW-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.4, ALogP 1.85, HBA 7, HBD 0, PSA 62.45, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1ccc2c(c1)OCCO2
InChIKey: IVSLGKMGVUTCIC-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 403.85, ALogP 3.89, HBA 7, HBD 1, PSA 86.48, QED 0.65
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OC
InChIKey: ITDPGNMDEFQEJZ-ATVHPVEESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.52, ALogP 4.12, HBA 6, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): CCCCOCCCNC(=O)c1ccccc1OCC
InChIKey: BMZZPOOCGUBFHW-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 279.38, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2)CC1
InChIKey: GNGTVRFLCKGIDV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.6, ALogP 3.08, HBA 8, HBD 0, PSA 84.22, QED 0.52
Compound (SMILES): CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: HABZPJHNDIWXJQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.57, ALogP 2.81, HBA 6, HBD 2, PSA 107.82, QED 0.32
Compound (SMILES): CC(C)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KSFOLWYVRPFYIJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.39, ALogP 0.05, HBA 7, HBD 2, PSA 87.95, QED 0.79
Compound (SMILES): COc1ccc(C(CC(=O)Nc2nccs2)n2cccc2)cc1
InChIKey: RNYXEDXOIPJGGW-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 327.41, ALogP 3.57, HBA 5, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: PRUNKURVWRUDFZ-ONNFQVAWSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 490.53, ALogP 1.92, HBA 8, HBD 1, PSA 120.47, QED 0.42
Compound (SMILES): O=S(=O)(c1cccs1)n1cccn1
InChIKey: ISGASCAITPUQMX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 214.27, ALogP 1.18, HBA 5, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1
InChIKey: CHOZBHRLLLLESX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.42, ALogP 3.35, HBA 5, HBD 0, PSA 71.62, QED 0.52
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)c(C)c1
InChIKey: QRHHFWGDSVJPNP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.57, ALogP 4.02, HBA 6, HBD 1, PSA 66.81, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)c2csnn2)cc1
InChIKey: DDJAAISQHKRNNF-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 249.29, ALogP 1.48, HBA 5, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2cnc(NC(=O)CCc3ccccc3)nc2C1
InChIKey: PWGHDJINTPWRPJ-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 323.4, ALogP 3.2, HBA 4, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): Cc1c(OCc2c(Cl)cccc2Cl)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: NLEVDYUFEWEWJK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.67, ALogP 6.1, HBA 4, HBD 0, PSA 44.12, QED 0.47
Compound (SMILES): Cc1nc(SCc2ccccc2)c2oc3ccccc3c2n1
InChIKey: AEVPKJRBAJABEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.39, ALogP 4.98, HBA 4, HBD 0, PSA 38.92, QED 0.4
Compound (SMILES): OC(CN1c2ccccc2Sc2ccccc21)Cn1nnc2ccccc21
InChIKey: QRYLEGDMIGVEDT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.47, ALogP 4.1, HBA 6, HBD 1, PSA 54.18, QED 0.58
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: YYFOBWJAOWYVKT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.51, ALogP 2.9, HBA 7, HBD 1, PSA 88.54, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(C)=O)c1C
InChIKey: HNLIJANHQOHCPR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 400.5, ALogP 3.83, HBA 6, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): Cc1n[nH]c(SCC(=O)N2CCCCCC2)c1[N+](=O)[O-]
InChIKey: SMOCXLQUTOULJW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.37, ALogP 2.12, HBA 5, HBD 1, PSA 92.13, QED 0.52
Compound (SMILES): COc1ccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: AYKQKPBFFIQBFJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.33, ALogP 2.54, HBA 7, HBD 1, PSA 103.55, QED 0.68
Compound (SMILES): O=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1Cl
InChIKey: DIXZWKCCXZNUGS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.21, ALogP 3.1, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(COc1ccccc1/C=C\c1nc(O)c([N+](=O)[O-])c(O)n1)Nc1ccccc1
InChIKey: OKNUCUOVJMPZDI-KHPPLWFESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.37, ALogP 2.98, HBA 8, HBD 3, PSA 147.71, QED 0.4
Compound (SMILES): CC(=O)OCCN(Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIKey: VTWLRDXOMZJVPM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.38, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NNC(=O)c1cccnc1
InChIKey: AYHUJWIXFKLPAH-RVDMUPIBSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.5, ALogP 2.13, HBA 6, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): O=C(O)CC1(Cc2nc(-c3cccs3)no2)CCCC1
InChIKey: SBEHUSXLZCJYGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.36, ALogP 3.38, HBA 5, HBD 1, PSA 76.22, QED 0.91
Compound (SMILES): CCc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)on1
InChIKey: BJOFFABXZHCURN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.42, ALogP 2.26, HBA 5, HBD 2, PSA 87.47, QED 0.71
Compound (SMILES): CCOc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3ccccc3C)oc2C)cc1OCC
InChIKey: WISQQGOTGHOFGS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.62, ALogP 4.36, HBA 6, HBD 1, PSA 96.65, QED 0.38
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: PZUQCVFIYQRAES-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.42, ALogP 1.91, HBA 6, HBD 2, PSA 102.42, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2)c1
InChIKey: ZNDSONVEXMWLSF-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 391.46, ALogP 3.51, HBA 7, HBD 2, PSA 92.93, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC2=NN=C(c3cccs3)CS2)cc1
InChIKey: QNBUGFDWUIOARC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.47, ALogP 4.79, HBA 5, HBD 1, PSA 36.75, QED 0.88
Compound (SMILES): CC1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N(C)c3ccccc3)c3ccccc32)CC(C)O1
InChIKey: RKXJQPKBBBZAEX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.59, ALogP 2.71, HBA 6, HBD 0, PSA 88.92, QED 0.54
Compound (SMILES): Nc1n[nH]c(SCC(=O)c2cc(F)ccc2F)n1
InChIKey: ALANMSVFBZSODV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.26, ALogP 1.64, HBA 5, HBD 2, PSA 84.66, QED 0.65
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: XKIZXWVFIJSNHM-CMDGGOBGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 332.36, ALogP 2.41, HBA 5, HBD 0, PSA 89.75, QED 0.36
Compound (SMILES): CCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: ZTJKYUNYHGWBCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 3.37, HBA 4, HBD 1, PSA 65.79, QED 0.86
Compound (SMILES): NC(=O)CCC(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIKey: RLUBMGHBFXTQIU-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 356.34, ALogP 2.39, HBA 3, HBD 1, PSA 80.47, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)C2(C)CCC(=O)N2CCC(C)C)cc1OC
InChIKey: NUBKPVPLXLIUHW-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 376.5, ALogP 2.79, HBA 4, HBD 1, PSA 67.87, QED 0.72
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)OC
InChIKey: RIZKKAUEJNVGIY-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 267.31, ALogP 2.05, HBA 6, HBD 0, PSA 57.53, QED 0.8
Compound (SMILES): NC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: YQRMLLFDKVCVMQ-IERDGZPVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.48, ALogP 3.81, HBA 5, HBD 2, PSA 81.78, QED 0.66
Compound (SMILES): CC(NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIKey: SIKAQJWIVMKATA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.49, ALogP 3.65, HBA 6, HBD 2, PSA 127.64, QED 0.37
Compound (SMILES): O=S(=O)(N1CCOCC1)n1cnc2ccccc21
InChIKey: YNDIXYJZTSFOBL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.31, ALogP 0.46, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): COc1cc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)ccc1O
InChIKey: QPQUMQIGXCPUBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.41, ALogP 4.37, HBA 5, HBD 2, PSA 85.84, QED 0.84
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: YNDFQZDLOMBOBG-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 418.53, ALogP 3.36, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cc1ccc(Cl)c(OCCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: YVHOYVUSQQZOID-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 317.86, ALogP 4.94, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCC3)cc2)CC1
InChIKey: HDMUCGGDWMXQOG-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 410.57, ALogP 1.63, HBA 5, HBD 2, PSA 81.75, QED 0.73
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: VYJUHRAQPIBWNV-GFCCVEGCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.34, ALogP 2.54, HBA 5, HBD 2, PSA 59.95, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(S)=NCc3ccc(Cl)cc3)CC2)cc1
InChIKey: CMXHWOZKOIRVKI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  5080 nM (pChEMBL 5.294000148773193)
Descriptors: MW 390.9, ALogP 3.86, HBA 4, HBD 1, PSA 61.98, QED 0.28
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(OCC3CCCO3)cc2)N2CCOCC2)cc1
InChIKey: PTYZKAHRIUWXDY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.54, ALogP 3.06, HBA 6, HBD 1, PSA 69.26, QED 0.65
Compound (SMILES): Nn1c(SCCOc2ccccc2)nnc1-c1cccnc1
InChIKey: RCUPUSZNZFBXMF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.39, ALogP 2.23, HBA 7, HBD 1, PSA 78.85, QED 0.43
Compound (SMILES): Cc1ccccc1OCCn1c(S)nc2c(N)ncnc21
InChIKey: OFUFTFXDVVWJKX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.38, ALogP 2.08, HBA 7, HBD 2, PSA 78.85, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1
InChIKey: SVDCCPLEGUQABJ-LFIBNONCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.55, ALogP 3.18, HBA 7, HBD 2, PSA 115.56, QED 0.43
Compound (SMILES): CNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: RAEMODQMNYSOPU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 425.55, ALogP 3.82, HBA 5, HBD 2, PSA 66.85, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(O)nc4c3)cc2)cc1OC
InChIKey: NPKXIFHKTPERTH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 496.55, ALogP 3.06, HBA 7, HBD 4, PSA 142.64, QED 0.28
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nc2ccccc2[nH]1
InChIKey: VULSWFRAYZKHRA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 427.49, ALogP 0.93, HBA 9, HBD 2, PSA 113.83, QED 0.46
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccoc1
InChIKey: FZEKARQRBCLVKV-XYOKQWHBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.25, ALogP 1.95, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C(=O)c4c[nH]c5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: OOZMZKSKADJYMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 607.63, ALogP 5.41, HBA 6, HBD 3, PSA 106.77, QED 0.17
Compound (SMILES): CC(C)n1nnnc1SCC(=O)N1CCOCC1
InChIKey: TULBXDSXPSSFKE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.35, ALogP 0.2, HBA 7, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): COc1cccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: GPRKQIWPRJPLNE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.33, ALogP 1.46, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIKey: SIIZCCNDYOGMPM-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 475.57, ALogP 4.49, HBA 8, HBD 1, PSA 102.76, QED 0.22
Compound (SMILES): Cc1c(CNC(=O)c2c([N+](=O)[O-])cnn2C)cnn1C
InChIKey: XYBREHXBDKRBLP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.27, ALogP 0.3, HBA 7, HBD 1, PSA 107.88, QED 0.64
Compound (SMILES): COc1cc(C)c(NC(c2ccccc2)c2ccccc2)cc1OC
InChIKey: SXZNXJOSCLEHKP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.43, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cc(C)on2)c1
InChIKey: KQZRMAVKHADACK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 246.27, ALogP 2.31, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1noc(C)c1[N+](=O)[O-]
InChIKey: BLKGHIXLWHGIKK-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 311.68, ALogP 2.81, HBA 6, HBD 1, PSA 107.5, QED 0.69