lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: CTNXYSIGCPARQK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.58, ALogP 3.98, HBA 7, HBD 4, PSA 120, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccn1
InChIKey: XJXHAKMVUWYEJV-VOTSOKGWSA-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 273.32, ALogP 2.2, HBA 4, HBD 2, PSA 67.16, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCc2ccccn2)cc1
InChIKey: FSBFQFMQMMIEOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.42, ALogP 2.86, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): O=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: PPDFSFGBKDFRBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.43, ALogP 4.45, HBA 6, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): CC(=O)Nc1nc(N)n(-c2ccccc2)n1
InChIKey: LHPUTVJZYYLZDW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 217.23, ALogP 0.81, HBA 5, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIKey: VOFKOSZCZMEBBW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.46, ALogP 4.15, HBA 4, HBD 3, PSA 83.37, QED 0.59
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: AGOOJTUDNDWVFB-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.32, ALogP 1.75, HBA 5, HBD 2, PSA 97.11, QED 0.75
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: UOHHCHMHQVBAMB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.86, ALogP 4.92, HBA 4, HBD 2, PSA 71.34, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Nc2cccs2)no1
InChIKey: XUFJPVMONSDBMX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.26, ALogP 2.69, HBA 4, HBD 2, PSA 67.16, QED 0.82
Compound (SMILES): Cc1csc(SCC(=O)NC(=O)NC2CCCC2)n1
InChIKey: PGNVBNOUOOWXPP-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 299.42, ALogP 2.31, HBA 5, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): Cc1cccc(-n2cc(CN3CCN(C(=O)c4nc[nH]n4)CC3)c(-c3cccc(F)c3)n2)c1
InChIKey: XZVYKXQQXQMZRI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 445.5, ALogP 3.06, HBA 6, HBD 1, PSA 82.94, QED 0.51
Compound (SMILES): Cc1ccc2[nH]c(C3CCCCC3)nc2c1
InChIKey: BTTUILOCKWTBFO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 214.31, ALogP 3.92, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1ccccc1Oc1ccccc1
InChIKey: ZROISBZUFSABQK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 325.39, ALogP 3.46, HBA 5, HBD 2, PSA 67.11, QED 0.75
Compound (SMILES): CC(C)N1CC(=O)C(c2nc(O)c3ccccc3n2)=C1N
InChIKey: TWRRQSLDHCQYKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.32, ALogP 1.26, HBA 6, HBD 2, PSA 92.34, QED 0.86
Compound (SMILES): O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(Br)cc1
InChIKey: DKRCUFUCLBTBDH-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 408.32, ALogP 2.91, HBA 4, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)c(=O)n(-c2ccccc2)n1C
InChIKey: IFZBOKOEAVJNAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.47, ALogP 3.68, HBA 5, HBD 1, PSA 56.03, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1
InChIKey: ZWAHFYJBRWITGF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.41, ALogP 3.17, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1F
InChIKey: IRLGKUIBSKTQKH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.43, ALogP 4.05, HBA 6, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2cccc(F)c2)cc1
InChIKey: LAKVKBJIBAZHNO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 286.35, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)c1cc2ccccc2o1
InChIKey: NVYKOUGWENUMRH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 3.59, HBA 6, HBD 0, PSA 69.4, QED 0.41
Compound (SMILES): Cc1cc(C)c(N=NC2=C(O)c3ccccc3C2=O)c(C)c1
InChIKey: BXDHLAICRSPITD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 292.34, ALogP 4.82, HBA 4, HBD 1, PSA 62.02, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1
InChIKey: TZUIDHDQUIKJJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.45, ALogP 3.51, HBA 7, HBD 1, PSA 85.84, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: WMIQKYZPVJCIPR-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 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccn2)nc1C(F)(F)F
InChIKey: PUNMEJBRTBMMMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.31, ALogP 3.63, HBA 4, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): Cc1cc(C)n2cc(CSCc3ccco3)nc2n1
InChIKey: JTYDZZOZLRYKGG-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 273.36, ALogP 3.37, HBA 5, HBD 0, PSA 43.33, QED 0.73
Compound (SMILES): CCCCNC(=O)c1ccccc1NC(=O)CCSc1ccccc1
InChIKey: QVILDLBJSRAUMQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.49, ALogP 4.34, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): CC(C)c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)c(Br)c1
InChIKey: LPDABNNEEHCTGA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.34, ALogP 3.7, HBA 4, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): COC(=O)c1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1.Cl
InChIKey: RDBVEEHNZJLQDP-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 306.37, ALogP 4.38, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): COc1ccccc1CC(=O)NC(=O)c1ccccc1O
InChIKey: UUZBKRFDIGABAB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.3, ALogP 1.9, HBA 4, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): O=C(Oc1c(Br)cc(Br)c2cccnc12)N1CCCCC1
InChIKey: VPTGJSRRAXGPEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.1, ALogP 4.74, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)no1
InChIKey: ABCRYGIZLVABPS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.68, ALogP 3.45, HBA 5, HBD 2, PSA 85.62, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1O)c1csc2c1CCCC2
InChIKey: DJMWKSLIGHVDNN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 2439 nM (pChEMBL 5.610000133514404)
Descriptors: MW 273.36, ALogP 3.58, HBA 3, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccccc1Cl
InChIKey: XWCLHAOLYUFGTO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.78, ALogP 2.87, HBA 4, HBD 1, PSA 58.1, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(O)c3ccc(F)cc3n2)cc1
InChIKey: MVCPAWZOWFAUHH-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 253.28, ALogP 4.05, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccccc1)NCCc1ccccc1
InChIKey: WRCWNZMJLFYMOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.32, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): Oc1ccc(Cl)nn1
InChIKey: YICPBKWYZXFJNB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 130.53, ALogP 0.84, HBA 3, HBD 1, PSA 46.01, QED 0.57
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)[nH]n1
InChIKey: BZSNVEVMHIOZQC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.83, ALogP 2.35, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): O=C1CC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1Cl
InChIKey: BLOZLGQGBWDTDI-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 320.2, ALogP 2.14, HBA 3, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1
InChIKey: WQTCJNNSDSUSEE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.4, ALogP 4.37, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1.Cl
InChIKey: LPQOADBMXVRBNX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(C)=O)cc1
InChIKey: IMLUJTWQXHNHFI-CXUHLZMHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.36, ALogP 2.54, HBA 5, HBD 2, PSA 85.89, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(C(=S)N2CCCC2)cc1
InChIKey: QHYKYRYXFGOVOV-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 236.3, ALogP 2.37, HBA 3, HBD 0, PSA 46.38, QED 0.45
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1
InChIKey: FUCUSNUSKIZAIL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.95, ALogP 2, HBA 9, HBD 2, PSA 130.31, QED 0.5
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21
InChIKey: KDSLJSTWFGARIE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 3.54, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2)c2c1CC(C)(C)O2
InChIKey: XZCATKHLALMKMP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.41, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CC1CCN(C(=O)CCCC(=O)N2CCC(C)CC2)CC1
InChIKey: AZKURBOCUCPCQW-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 294.44, ALogP 2.67, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: VEAIBKBARVLXCA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.46, ALogP 3.41, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccccn2)no1
InChIKey: DSJDKIRHHOJWEZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.75, ALogP 4.42, HBA 6, HBD 0, PSA 77.84, QED 0.55
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2
InChIKey: SZAMKHNIEQAEHD-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 313.31, ALogP 2.12, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C(C)CC)cc3)C2=O)cc1
InChIKey: ATOKWDIIQZKAIK-XHPQRKPJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 485.58, ALogP 5.31, HBA 5, HBD 1, PSA 80.64, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(CCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)cc1
InChIKey: WHIXTQMFVTVVHM-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 506.58, ALogP 3.87, HBA 8, HBD 0, PSA 94.09, QED 0.36
Compound (SMILES): CCC(COC(=O)Nc1ccc(C)cc1)N1C(=O)CSC1c1ccc(Cl)cc1
InChIKey: VYWITLFLFCGMMF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.95, ALogP 5.25, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COCCCNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C
InChIKey: PQLMCADHGOMGQG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.47, ALogP 2.03, HBA 6, HBD 1, PSA 98.5, QED 0.67
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnc(COc2cccc3cccnc23)o1
InChIKey: DUSRCRJHPJHWOU-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 412.52, ALogP 4.08, HBA 7, HBD 0, PSA 81.35, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIKey: HXGUZRYTCIJSCT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 25902.4 nM (pChEMBL 4.590000152587891)
Descriptors: MW 489.56, ALogP 2.97, HBA 8, HBD 0, PSA 97.75, QED 0.43
Compound (SMILES): CSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12
InChIKey: SKYDATQYNLWTJC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.81, ALogP 4.6, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)O)cc3C2=O)no1
InChIKey: IIKKOTDXRIOCSW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.34, ALogP 2.44, HBA 7, HBD 3, PSA 150.04, QED 0.44
Compound (SMILES): CCCn1c(N)cc(=O)n(CCC)c1=O
InChIKey: WWYIZMBRAYKRFU-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 211.26, ALogP 0.41, HBA 5, HBD 1, PSA 70.02, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2ccc(C[S+]([O-])Cc3ccc(Cl)cc3)o2)CC1
InChIKey: JMGMMYBHQNKKIK-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 380.9, ALogP 2.77, HBA 4, HBD 0, PSA 59.75, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2ccccn2)c(OC)c1
InChIKey: UEYNTVHGTAZEFD-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 391.47, ALogP 4.64, HBA 4, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCCCC1
InChIKey: OKZVXVKBBXDVPZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.53, ALogP 0.79, HBA 5, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): C=C(C)C1CC=C(C)C(O)C1
InChIKey: BAVONGHXFVOKBV-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 152.24, ALogP 2.28, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: UFNAEXIQCXGJQL-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Cl.Fc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1
InChIKey: IBZQKWCHFACEPB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.32, ALogP 3.77, HBA 3, HBD 1, PSA 38.06, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c1
InChIKey: KJGUNRCZDDPRTA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.32, ALogP 3.73, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CCCCC(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12
InChIKey: XATDMGFEKQWBEG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.43, ALogP 4.85, HBA 4, HBD 2, PSA 92.47, QED 0.45
Compound (SMILES): O=C(COc1ccccc1F)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: BXUOOUTUGWHRKQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.49, ALogP 2.8, HBA 5, HBD 0, PSA 70.16, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCCCC2C)o1
InChIKey: JAXWFAJYCDORSG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.53, ALogP 3.17, HBA 5, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3ccco3)on2)c1C
InChIKey: JBGAREDCVJRZQB-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 1, PSA 86.09, QED 0.56
Compound (SMILES): COc1cc(CNC2CCCCCC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: GGMPQEDBNVBLGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.38, ALogP 3.22, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N(CCO)Cc3ccccc3)ccc2c1=O
InChIKey: YCZCQMSOWOUWRH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.5, ALogP 2.34, HBA 6, HBD 2, PSA 87.56, QED 0.55
Compound (SMILES): CCCC(C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2
InChIKey: ZWDOQUSSLZOGNV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 532.63, ALogP 3.69, HBA 9, HBD 1, PSA 111.47, QED 0.33
Compound (SMILES): CCc1c(C(=O)N2CCN(c3ccccc3F)CC2)[nH]c(C)c1C(C)=O
InChIKey: BIYFTYRMONGMBC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.43, ALogP 3.19, HBA 3, HBD 1, PSA 56.41, QED 0.86
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIKey: RXCBUEUYEMUWAK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.36, ALogP 2.18, HBA 5, HBD 2, PSA 57.51, QED 0.84
Compound (SMILES): NNC(=O)c1sccc1OCc1ccc(Cl)cc1Cl
InChIKey: PKSTWWPZBLDSBW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.2, ALogP 3.24, HBA 4, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): CSc1nnc(S)n1N
InChIKey: PXELSCOPADHBHR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 162.24, ALogP 0, HBA 6, HBD 2, PSA 56.73, QED 0.35
Compound (SMILES): Cc1ccccc1-c1ccc(CN2CCN(C)C(CCO)C2)cc1
InChIKey: LOZMAUVVWDBWMB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.47, ALogP 3.16, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: ZUPNTFFWGZHVSX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 523.62, ALogP 2.83, HBA 5, HBD 3, PSA 131.68, QED 0.41
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(C)(c3ccc(Cl)cc3)CC2(C)C)CC1
InChIKey: YMDSAGGVFVRPDF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1920 nM (pChEMBL 5.7170000076293945)
Descriptors: MW 426, ALogP 4.41, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)CC)c12
InChIKey: GFXNNYLCJKGPSM-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 354.43, ALogP 2.43, HBA 6, HBD 1, PSA 86.63, QED 0.81
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1NCc1ccccc1
InChIKey: NKLQCSMKTKEDEQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.33, ALogP 3.84, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): COC(=O)c1ccsc1NC(=O)c1ccco1
InChIKey: NAYQRHLZKYCWJO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.26, ALogP 2.38, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): COc1ccc(CCN(C)S(=O)(=O)c2ccc(Cl)nc2)cc1OC
InChIKey: IJPOHLXHXRPTIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.86, ALogP 2.62, HBA 5, HBD 0, PSA 68.73, QED 0.7
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)N1CCCC1
InChIKey: YKNIFCHCAGEHSH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 307.82, ALogP 2.08, HBA 3, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): O=C1C2N=NN(CC(=O)N3N=C(c4cccc5ccccc45)CC3c3ccccc3)C2C(=O)N1c1ccccc1
InChIKey: QBICSAQNFIREBY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 528.57, ALogP 4.51, HBA 7, HBD 0, PSA 98.01, QED 0.36
Compound (SMILES): COC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIKey: RVUQKIXCRFXABZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.22, ALogP 1.09, HBA 7, HBD 1, PSA 82.81, QED 0.82
Compound (SMILES): Cc1cccc(-c2ccc(NC(=O)C3CCN(CC4CC4)CC3)cc2)c1
InChIKey: DTJNRAGEDJCXCP-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 348.49, ALogP 4.72, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cccc(Br)c2)c1
InChIKey: UEEULDPGEFQRJP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.26, ALogP 4.06, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): CC(C)N=C(S)NN=C1CCCCCCCCCCC1
InChIKey: RAXWCYGIKBJPDZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.51, ALogP 4.93, HBA 2, HBD 2, PSA 36.75, QED 0.32
Compound (SMILES): Cc1ccc(SCc2nc(N)nc(Nc3ccccc3C)n2)cc1C
InChIKey: ARZMRQIQYWQRBV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.48, ALogP 4.41, HBA 6, HBD 2, PSA 76.72, QED 0.66
Compound (SMILES): CCOC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: RKESGJBUEXEPCY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.39, ALogP 3.32, HBA 6, HBD 0, PSA 67.39, QED 0.54
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)c1
InChIKey: WQOSMXDLIQDKBA-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 396.51, ALogP 2.16, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CCCCCCCCCC(=O)Nn1cnc2ccccc2c1=O
InChIKey: NVGHPDANMAKXKD-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 315.42, ALogP 3.61, HBA 4, HBD 1, PSA 63.99, QED 0.72