lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: ZYCLZXHOEKNHLJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.32, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NCc3ccco3)sc2c1
InChIKey: NWXQIELSUGDZSB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.79, ALogP 4.09, HBA 4, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1-c1nnc(-c2c(C)nn(-c3ccccc3)c2C)o1
InChIKey: WOASUTLIZIBWDW-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 410.48, ALogP 5.01, HBA 7, HBD 0, PSA 74.56, QED 0.42
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccoc1
InChIKey: AXELCUBJYLVWRY-QPEQYQDCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.27, ALogP 2.08, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: JJBLFAACWGEQIZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.8, ALogP 3.35, HBA 4, HBD 1, PSA 65.79, QED 0.83
Compound (SMILES): CCOP(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCCCC1
InChIKey: AIVPWARKSDFLRL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 430.87, ALogP 5.25, HBA 5, HBD 0, PSA 55.57, QED 0.5
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cc(Cl)ccc2O)no1
InChIKey: FLDYRACAQOXRSL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.71, ALogP 3.41, HBA 4, HBD 2, PSA 75.36, QED 0.84
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1C
InChIKey: PMCHOCOODJSDKZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.48, ALogP 4.04, HBA 5, HBD 0, PSA 55.15, QED 0.66
Compound (SMILES): Cc1oc(-c2cccs2)nc1C[S+]([O-])CC(=O)NC1CCCCCC1
InChIKey: UNURDBACRLWYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.54, ALogP 3.8, HBA 5, HBD 1, PSA 78.19, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)o2)cc1
InChIKey: VNPAVLDSIONFMU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 18120.82 nM (pChEMBL 4.739999771118164)
Descriptors: MW 280.3, ALogP 2.26, HBA 4, HBD 1, PSA 84.58, QED 0.93
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: CCVFBVUSZWJXRO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.83, ALogP 3.43, HBA 4, HBD 1, PSA 73.05, QED 0.67
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCCO3)cc1
InChIKey: QNVUWMQGTZRSDZ-XBXARRHUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.33, ALogP 3.44, HBA 4, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): COCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCOC)cc2)cc1
InChIKey: OXWJAGUCBGEUKV-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 428.53, ALogP 1.2, HBA 6, HBD 2, PSA 110.8, QED 0.52
Compound (SMILES): Cn1ccnc1SCc1cn2ccccc2n1
InChIKey: RBAVNKCVEGKJKO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.32, ALogP 2.36, HBA 5, HBD 0, PSA 35.12, QED 0.66
Compound (SMILES): CCC(c1nnnn1CCc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: TXIWRHHYCIURDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.53, ALogP 3.2, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2C)cc1
InChIKey: PGMCMTZAIWUISP-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 528.59, ALogP 5.57, HBA 7, HBD 2, PSA 123.42, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccn1)c1nnc(-c2cccnc2)s1
InChIKey: DAQOIMYXHSFBCV-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 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): CCCCCOc1ccc(N2C(=O)C3C4C=CC(C3C2=O)N(C)C4=O)cc1
InChIKey: RSXRKAGCCDDONS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.43, ALogP 2.39, HBA 4, HBD 0, PSA 66.92, QED 0.44
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c([N+](=O)[O-])n1
InChIKey: FFZFLLNDQJABIS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.45, ALogP 4.09, HBA 7, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ccc(/C(C#N)=C\c2ccc(N3CCOCC3)o2)cc1
InChIKey: MNGQDDDZOQOAOL-VBKFSLOCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 3.49, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1cccc2cc(S(=O)(=O)O)ccc12
InChIKey: HXQOWRHOMDDCSS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.48, ALogP 3.87, HBA 4, HBD 2, PSA 69.97, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\CCCc3c2nc2ccc(C)cc2c3C(=O)O)cc1O
InChIKey: YFSJORYFTRLFCD-RVDMUPIBSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  79280 nM (pChEMBL 4.10099983215332)
Descriptors: MW 375.42, ALogP 4.83, HBA 4, HBD 2, PSA 79.65, QED 0.69
Compound (SMILES): COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1
InChIKey: JIAJYZUPYDLBQK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.49, ALogP 3.05, HBA 7, HBD 0, PSA 110.06, QED 0.33
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccc(C)cc5)c4)cc3n2)s1
InChIKey: WYMIHXGXGZPTOO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 510.55, ALogP 5.84, HBA 7, HBD 1, PSA 77.11, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)cc1
InChIKey: JOUZIJXDZGXIBF-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  2480 nM (pChEMBL 5.605999946594238)
Descriptors: MW 387.48, ALogP 4.56, HBA 3, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)C2)c1C
InChIKey: IASAUWNYRCHHKB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.53, ALogP 3.46, HBA 7, HBD 1, PSA 86.33, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: JZYMFMJJBMGPQE-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  830.89 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.31, ALogP 3.43, HBA 5, HBD 1, PSA 98.27, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3o2)CC1
InChIKey: ZEATUOPVULLYNA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.47, ALogP 3.28, HBA 6, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1
InChIKey: MRAAINIKTLQAMC-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase measured after 15 mins at pH 8 by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 329.81, ALogP 4.01, HBA 5, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): COC(=O)c1c(N)sc(Cc2ccccc2)c1C
InChIKey: PTBWTJQJRHYZMJ-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 261.35, ALogP 3.02, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): CC(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1
InChIKey: JENKGRCPWNRCGO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.41, ALogP 0.88, HBA 7, HBD 2, PSA 93.21, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)n1
InChIKey: PSKYWJQCESOWPF-JXMROGBWSA-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 272.74, ALogP 3.7, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1ccc(SCCNC(=O)c2ccccc2)cc1
InChIKey: NKNAAKQLIBRIIG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 271.38, ALogP 3.52, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2
InChIKey: KIQJJXPEIJJMPE-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 319.38, ALogP 3.57, HBA 5, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Oc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: GSBQFXUIKOBEFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.48, ALogP 4.3, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CCOC(=O)CNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: FPUCYBPHOHZBAQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.36, ALogP 0.85, HBA 7, HBD 1, PSA 95.86, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NCCc2nnc(SCc3nc(O)c4ccccc4n3)n2C)cc1
InChIKey: AXFLTEFECLWZKV-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 450.52, ALogP 2.74, HBA 9, HBD 2, PSA 115.05, QED 0.39
Compound (SMILES): Cc1occc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IPCLDGGLZUZXQJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.46, ALogP 4.14, HBA 3, HBD 0, PSA 36.69, QED 0.7
Compound (SMILES): CC1c2ccccc2N(NC(=O)Cc2ccccc2)C1C
InChIKey: WSUOATOSPAHMLQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.37, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCOCCn1c(COc2ccc(C)cc2)nc2ccccc21
InChIKey: SRHGMXWTLFQNBL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.4, ALogP 3.96, HBA 4, HBD 0, PSA 36.28, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1
InChIKey: DCNCSOWZKKULQE-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 437.5, ALogP 5.19, HBA 6, HBD 1, PSA 102.2, QED 0.33
Compound (SMILES): C=CCOn1c(C)c(C(C)=O)c2c3nonc3ccc21
InChIKey: YJGQXMNSRUEXJF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.28, ALogP 2.3, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)NCC(=O)c1ccccc1
InChIKey: DJWRJDGOSLAKAG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.39, ALogP 2.48, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): NC(=O)c1cc(Br)cc(C2CCCCC2)c1O
InChIKey: UNSUXNUUERMPHL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.18, ALogP 3.3, HBA 2, HBD 2, PSA 63.32, QED 0.88
Compound (SMILES): COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: LNUNRFUIERJJGH-GXDHUFHOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.32, ALogP 2.92, HBA 4, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)NC(C)C
InChIKey: SVPKXVLGWNEAIV-CMDGGOBGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.38, ALogP 2.11, HBA 3, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2)cc1
InChIKey: IFXFLPMMUOUVJY-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 359.41, ALogP 1.41, HBA 5, HBD 3, PSA 88.69, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc(C)c(C)c3c2=O)cc1
InChIKey: BGIRMRDFMSJDLK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.56, ALogP 4.37, HBA 7, HBD 1, PSA 77.13, QED 0.36
Compound (SMILES): Nc1c(C(=O)c2ccccc2)oc2ccccc12
InChIKey: PZLZVWMURFZVHC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.26, ALogP 3.25, HBA 3, HBD 1, PSA 56.23, QED 0.7
Compound (SMILES): O=C(COC(=O)c1cccnc1SCC(=O)NCc1ccccc1)NCc1ccccc1
InChIKey: ULUYBUXGTCJWJC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.53, ALogP 2.96, HBA 6, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1
InChIKey: UBLREESQIZGRQE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 412.45, ALogP 4.93, HBA 5, HBD 1, PSA 69.68, QED 0.51
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccco3)SC2=S)cc1
InChIKey: DGCDZKUPWQBPEB-LCYFTJDESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.39, ALogP 3.99, HBA 4, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): Cc1nc(NC2=NCN(CCc3ccccc3)CN2)nc2ccccc12
InChIKey: LJKNHSHLLQNVSV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.44, ALogP 2.77, HBA 6, HBD 2, PSA 65.44, QED 0.76
Compound (SMILES): Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C(=O)Nc1ccc(F)cc1F
InChIKey: FPSVFEDUVOFUQD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.78, ALogP 4.7, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): COC(=O)c1sccc1NC(=O)/C=C/c1c(Cl)cccc1Cl
InChIKey: WFJSYTNCVIRTKT-AATRIKPKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.23, ALogP 4.49, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCC(C)N1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O
InChIKey: IBGOIZARVOXICO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.4, ALogP 1.85, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3ccccc3)c2c1
InChIKey: CZKSZVBYPCBSHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 2.87, HBA 6, HBD 2, PSA 89.55, QED 0.46
Compound (SMILES): Cc1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1
InChIKey: SMZNGPNGQZVFPT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.44, ALogP 5.03, HBA 4, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=N)N21
InChIKey: BGXOTYGYVVIYAI-PSPCYXPKSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 26581.3 nM (pChEMBL 4.579999923706055)
Descriptors: MW 504.57, ALogP 2.47, HBA 9, HBD 1, PSA 146.39, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c3c(nc4ccccc24)CCC3)c1
InChIKey: NUZOBJNMJBWZRT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 508.64, ALogP 3.84, HBA 6, HBD 1, PSA 91.84, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(C#N)c2ccccc2)cc1
InChIKey: VHHKZDKTYNLHDR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.3, ALogP 3.3, HBA 2, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)C2CC2)c(C)c1
InChIKey: UTZAWSMGYKBBRQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.35, ALogP 2.53, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC1CCN(c2nc(/C=C/c3ccccc3)nc3ccccc23)CC1
InChIKey: XOJOPXCXOHRRHK-VAWYXSNFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 329.45, ALogP 5.04, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CC(=O)NC(CSC(CC(=O)c1ccco1)c1ccc(C)cc1)C(=O)O
InChIKey: BRJQWYCYACSFKM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.45, ALogP 3.22, HBA 5, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CSCCO)n1
InChIKey: KMLLNBGGYONHQM-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 307.38, ALogP 1.43, HBA 8, HBD 3, PSA 106.18, QED 0.66
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)N1CCCCCC1
InChIKey: KOSLGRQVKQNCJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.41, ALogP 2.83, HBA 5, HBD 1, PSA 66.32, QED 0.7
Compound (SMILES): Cc1c(CN(C)C)c2c(n1C)C(=O)c1ccc(Br)cc1-2.Cl
InChIKey: MLJWRVVUIHTYPH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.23, ALogP 3.37, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CN1CCN(C(=S)NC(=O)/C=C/c2cccc3ccccc23)CC1
InChIKey: ZHBZPZUOTQHWOP-MDZDMXLPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.46, ALogP 2.5, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1
InChIKey: XMNYSDBTSFDAPN-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 453.52, ALogP 4.71, HBA 8, HBD 1, PSA 105.76, QED 0.39
Compound (SMILES): COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1OC
InChIKey: GAWLBBIQPOSEMR-PTNGSMBKSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 294.35, ALogP 3.92, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1
InChIKey: QLAREHMBOUBWQC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.3, ALogP 2.68, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1OC
InChIKey: HSTJUTBDQNQWLE-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 422.48, ALogP 3.31, HBA 6, HBD 0, PSA 72.22, QED 0.58
Compound (SMILES): COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: JKAOXJMWSOFEIT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.43, ALogP 2.1, HBA 5, HBD 1, PSA 62.24, QED 0.86
Compound (SMILES): CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12
InChIKey: OQTKGYZKQDDSHB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.29, ALogP 2.39, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1cc(C)[nH]n1)CCS3
InChIKey: FHSXHLCQFHCHKF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.46, ALogP 2.14, HBA 8, HBD 2, PSA 106.83, QED 0.5
Compound (SMILES): Fc1ccc(-c2cc(C(F)(F)F)nc(NCc3cccs3)n2)cc1
InChIKey: HAQQFJKNSHWZRT-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 353.34, ALogP 4.98, HBA 4, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)CNS(=O)(=O)c2cccs2)n1
InChIKey: IIDOKZFWOVVRCW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 317.42, ALogP 1.43, HBA 6, HBD 2, PSA 88.16, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: MMOCOYWQCYZCPT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 325.39, ALogP 3.78, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1
InChIKey: QCBWVGOLRSFDSE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39, ALogP 4.94, HBA 4, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC(=O)NC1CCCCC1
InChIKey: CYQZQFOYVOYHFC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 458.58, ALogP 2.3, HBA 5, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): COc1cc2c(cc1NC(=O)CN(C)Cc1ccc(OC)c(OC)c1)oc1ccccc12
InChIKey: GBAWIQRBUMTHBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.49, ALogP 4.68, HBA 6, HBD 1, PSA 73.17, QED 0.43
Compound (SMILES): CCc1cc(=O)oc2cc(OCC=C(C)C)ccc12
InChIKey: UWVOUDIQIGKCSV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.32, ALogP 3.7, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2ccc(Br)o2)c1
InChIKey: DXZYNYRCAHNTNR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.17, ALogP 3.7, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): CCO/C(O)=C1/C(C)=Nc2ncnn2C1c1cccnc1
InChIKey: SZSOYPSABFZOSP-QBFSEMIESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.31, ALogP 2.17, HBA 7, HBD 1, PSA 85.42, QED 0.87
Compound (SMILES): CC[N+]1(CC)CC2CCC(C)(C1)C2(C)C.[I-]
InChIKey: JTDJLHNEOKUMLQ-UHFFFAOYSA-M
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 12105 nM (pChEMBL 4.920000076293945)
Descriptors: MW 210.38, ALogP 3.3, HBA 0, HBD 0, PSA 0, QED 0.61
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1cccnc1
InChIKey: XCBDSQKBFIOLEB-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 288.37, ALogP 3.07, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CCc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1
InChIKey: UCQATMAWCAUGQE-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 282.3, ALogP 3.75, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): CC(=O)N(c1ccc(C(C)C)cc1)C1C=CS(=O)(=O)C1
InChIKey: NHWMUNAZIJRZRH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.39, ALogP 2.47, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): CCC1NC(=S)N(C2CCCCC2)C1=O
InChIKey: YSTZOLLAIWSMNH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.34, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): N#CCCN(C(=O)COc1ccc(F)cc1Br)c1ccccc1F
InChIKey: JKHOESBIJYUUFU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 9992 nM (pChEMBL 5)
Descriptors: MW 395.2, ALogP 4.05, HBA 3, HBD 0, PSA 53.33, QED 0.74