lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OC(c2ccccc2)c2ccccc21
InChIKey: SQFMIHCARVMICF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 210.23, ALogP 2.95, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIKey: NLLCZENNAMJREX-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 351.43, ALogP 4.25, HBA 4, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1nn(C)cc1Cl
InChIKey: QOKYHCXGRKOKHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.81, ALogP 1.93, HBA 5, HBD 3, PSA 80.54, QED 0.35
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCc1ccc2c(c1)OCO2
InChIKey: VGAAYPRQDPXNIC-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 480.97, ALogP 3.37, HBA 6, HBD 2, PSA 102.96, QED 0.6
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)NC(=O)C(C(C)C)N2
InChIKey: ALJMPJHDOTYLMP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 289.38, ALogP 2.61, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CC2NC3CCCCC3NC2=O)CC1
InChIKey: ALLVMDCMILIRMF-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 386.5, ALogP 1.13, HBA 5, HBD 2, PSA 73.91, QED 0.81
Compound (SMILES): CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIKey: HJZPPRULPSQMLK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.98, ALogP 3.67, HBA 6, HBD 1, PSA 92.26, QED 0.54
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccccc2SCCOC)C1
InChIKey: DRERGTGBGROLPQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.47, ALogP 2.84, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): CCN1CCN(C(=O)Cn2ncc3c2-c2ccccc2OC3)CC1
InChIKey: QUTSVJYDOORMON-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.4, ALogP 1.61, HBA 5, HBD 0, PSA 50.6, QED 0.86
Compound (SMILES): CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12
InChIKey: UZWPULKPZLNEGI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.31, ALogP 3.1, HBA 7, HBD 0, PSA 83.68, QED 0.68
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1)c1ccccc1
InChIKey: YVQASGLREDSGQQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.91, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccco2)cc1
InChIKey: PVBKHLONPNEUIX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.82, ALogP 4.12, HBA 4, HBD 2, PSA 80.57, QED 0.67
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cc3c(C(=O)O)c(C)cn3C)CC2)c1
InChIKey: RGHUWNHTIQOJMF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.47, ALogP 2.54, HBA 4, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): CC1Cn2c(CCc3ccccc3)nnc2S1
InChIKey: YVVIWFGQNRUPFH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.35, ALogP 2.56, HBA 4, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3oc4ccccc4c32)c1
InChIKey: SUUOGYXFBRAVGE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.51, ALogP 3.94, HBA 8, HBD 1, PSA 104.7, QED 0.39
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(C[S+]([O-])Cc2ccc(Cl)cc2)o1
InChIKey: KKTKIQVOKQTOHI-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 405.88, ALogP 4.45, HBA 3, HBD 1, PSA 65.3, QED 0.59
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccs1
InChIKey: YNTQJIBSFGNMIH-VOTSOKGWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.29, ALogP 3.55, HBA 4, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3cccnc3[nH]2)cc1F
InChIKey: AHWOVCNEIOVCNZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.36, ALogP 3.14, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCc1ccco1
InChIKey: IHMFMCJSBYFQAZ-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 327.31, ALogP 2.69, HBA 4, HBD 1, PSA 60.06, QED 0.94
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: UIZUXQCCYKABAR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.52, ALogP 1.99, HBA 7, HBD 0, PSA 101.06, QED 0.49
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: GEQYCJQLTOVGCC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.82, ALogP 2.95, HBA 6, HBD 3, PSA 120.86, QED 0.55
Compound (SMILES): C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1
InChIKey: KBIMHSAFZASRKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.53, ALogP 3.69, HBA 8, HBD 0, PSA 91.58, QED 0.37
Compound (SMILES): O=C(O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIKey: FQIXXZAIZRXDCM-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 284.32, ALogP 1, HBA 5, HBD 1, PSA 87.04, QED 0.83
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)CCCC(=O)O)c1
InChIKey: YRJAELNBBGRWGV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.35, ALogP 1.38, HBA 5, HBD 3, PSA 120.77, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(Cl)c1
InChIKey: AGRYIKASNIPVRR-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 461.97, ALogP 3.25, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): Cc1cccc(COC[C@H](Cc2ccccc2)N2CCN(C(=O)c3cccc(C)c3)CCC2=O)c1
InChIKey: MVMGCJVTLQOWLI-NDEPHWFRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.61, ALogP 4.81, HBA 3, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1
InChIKey: BLWMFOKMISWNCZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.37, ALogP 1.81, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): FC(F)(F)c1c[nH]c2c(-c3ccccc3)nnc-2c1
InChIKey: MMNAKMWOCMAJNU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.22, ALogP 3.6, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): C/C=C/Cn1c(SC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JFSGRMRRHRUBGJ-SNAWJCMRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.33, ALogP 0.72, HBA 6, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): CC1CN(c2ccc([N+](=O)[O-])nc2)CC(C)O1
InChIKey: VAHQFWAICLRTJV-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 237.26, ALogP 1.6, HBA 5, HBD 0, PSA 68.5, QED 0.58
Compound (SMILES): O=S1(=O)CCC(NCC2CCCO2)C1
InChIKey: FKPZYRCJJKDBAX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.31, ALogP -0.06, HBA 4, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCc1n[nH]c(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)c1C
InChIKey: DSUUIOOALMSYTH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.55, ALogP 3.02, HBA 4, HBD 1, PSA 55.47, QED 0.86
Compound (SMILES): O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1Cc1ccc(Cl)cc1
InChIKey: CDDVFLGZHCTJKG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.69, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): CC(C(=O)Nc1ccc(C(=O)O)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: GYRAAKULGNGUBH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.32, ALogP 2.01, HBA 4, HBD 2, PSA 103.78, QED 0.83
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1OC
InChIKey: FLXVLYWRPYHUMS-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 426.46, ALogP 2.84, HBA 10, HBD 1, PSA 116.67, QED 0.45
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)CSCC(=O)O
InChIKey: QHSVINDNNLTNEP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.35, ALogP 3, HBA 5, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LFNXYABGLSCYRW-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 387.28, ALogP 4.21, HBA 4, HBD 0, PSA 60.44, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Sc2nncc3ccccc23)cc1
InChIKey: JGAANBDSPAYCSQ-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 296.35, ALogP 3.57, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): CCN1C(=O)/C(=C\c2ccncc2)SC1=S
InChIKey: RHKBQMIJJIQKGI-VQHVLOKHSA-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 250.35, ALogP 2.3, HBA 4, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2C)c(=O)n(C)c1=O
InChIKey: LBWCAUIEDSYPNW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 418.48, ALogP 1.15, HBA 11, HBD 1, PSA 130.94, QED 0.45
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: ISSOZLYJIYYQBF-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 477.58, ALogP 2.82, HBA 7, HBD 1, PSA 97.41, QED 0.59
Compound (SMILES): CCc1nc2onc(C)c2c(=O)n1CC(=O)O
InChIKey: UJBLGNSXZUZGQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.22, ALogP 0.34, HBA 6, HBD 1, PSA 98.22, QED 0.83
Compound (SMILES): O=C(c1ccco1)N(c1ccccn1)c1ccccn1
InChIKey: DHIMODLQCKKDCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.27, ALogP 3.05, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1cc(OCCCC(=O)NCc2cccs2)ccc1Cl
InChIKey: GWAXZDMCEYTQQU-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 323.85, ALogP 4.19, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C
InChIKey: DDPYTCQTBNNOAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.35, ALogP 1.28, HBA 6, HBD 1, PSA 72.68, QED 0.68
Compound (SMILES): O=C(CSc1ccsc1[N+](=O)[O-])N1CCCCCC1
InChIKey: OOZTTXWEFPZHEH-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 = 10 nM (pChEMBL 8)
Descriptors: MW 300.41, ALogP 3.15, HBA 5, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): Cc1cc2oc(=O)c3c(c2cc1OC(=O)c1ccco1)CCCC3
InChIKey: SELQTZKWLFMLCX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.33, ALogP 3.79, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccccc1
InChIKey: ULZRSQREYWUMAP-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 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1
InChIKey: LNSQPLPMXJHZCH-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 343.34, ALogP 2.45, HBA 6, HBD 1, PSA 117.05, QED 0.28
Compound (SMILES): Cc1ccccc1-c1nc(CN(Cc2c(C)nn(C)c2C)C2CC2)c(C)o1
InChIKey: UUIFWRRIYLZGPG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.49, ALogP 4.47, HBA 5, HBD 0, PSA 47.09, QED 0.65
Compound (SMILES): N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc2c1CCCC2
InChIKey: BRSHWCMRRGNNPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.5, ALogP 4.28, HBA 7, HBD 1, PSA 91.81, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2cccc3c2n1CCS3
InChIKey: KXJQSEFOKRPJQJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.85, ALogP 4.33, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCC(C)C2C)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: PTTIJCQFKXSLLL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.6, ALogP 3.83, HBA 6, HBD 1, PSA 101.74, QED 0.64
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCOCC3)c1)C2=O
InChIKey: CTNFYOJASLOJBG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.99, ALogP 1.8, HBA 6, HBD 2, PSA 125.12, QED 0.6
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(Sc2ccccc2)c2ccccc2)c1
InChIKey: HMAVFTKBPUTVDU-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 379.48, ALogP 5.18, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCCCC2
InChIKey: BIAIQUPQYKQSTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.48, ALogP 3.02, HBA 5, HBD 2, PSA 109.57, QED 0.6
Compound (SMILES): CCc1ccccc1N1C(=O)c2ccccc2S1(=O)=O
InChIKey: VLYDQVCYSCNMRL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.34, ALogP 2.6, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cc(O)c4ncccc4c3)c2)CC1.O=C(O)C(F)(F)F
InChIKey: JUTJAXDLRNBWBK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 3, HBA 4, HBD 1, PSA 56.67, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CNCCNC(=O)c2ccco2)c1.O=C(O)C(=O)O
InChIKey: QBVXSKBEKJHNOC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.35, ALogP 1.82, HBA 5, HBD 2, PSA 72.73, QED 0.73
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIKey: LUHLZUDWYUOSHO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.27, ALogP 1.54, HBA 6, HBD 0, PSA 69.9, QED 0.71
Compound (SMILES): CCCn1nc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2ccccc2c1=O
InChIKey: KDECNNWDEYGEBJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.42, ALogP -0.17, HBA 11, HBD 1, PSA 148.28, QED 0.42
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: UHHQFXHWMDVWMX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.45, ALogP 3.33, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1
InChIKey: OVYZMTOCHPAMSK-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 383.42, ALogP 2.29, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): Cc1ccc(N(Cc2cc3cccc(C)c3nc2O)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: MAEGRJLFCPYHOS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.55, ALogP 5.26, HBA 4, HBD 1, PSA 70.5, QED 0.47
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCc2ccccc2C1
InChIKey: HFRIOQOCSNIJGT-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 407.47, ALogP 3.35, HBA 5, HBD 2, PSA 83.66, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1
InChIKey: TXDLAOFFCMWTRP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.42, ALogP 6.05, HBA 2, HBD 0, PSA 30.21, QED 0.42
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1C(=O)OC
InChIKey: GTVHFTZVJZHCSG-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 341.41, ALogP 3.58, HBA 4, HBD 1, PSA 63.57, QED 0.87
Compound (SMILES): COc1cc(Cl)c(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)c(OC)c1
InChIKey: PZBQTQBFIOUTNT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.97, ALogP 4.24, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): Cc1cccc(OCCCC(=O)N2CCCc3ccccc32)c1C
InChIKey: RNUJXQFMJXYPKA-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 323.44, ALogP 4.44, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCC)c1C
InChIKey: BBPFUPPMQXPHHO-OQLLNIDSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.41, ALogP 1.81, HBA 6, HBD 2, PSA 113.22, QED 0.44
Compound (SMILES): NC(=O)c1ccc[n+]([C@@H]2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)c1
InChIKey: BAWFJGJZGIEFAR-ZNCAZDLOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 663.43, ALogP -3.65, HBA 18, HBD 7, PSA 321.09, QED 0.08
Compound (SMILES): Cc1cc(-c2nnc(S)n2-c2ccccc2C)cs1
InChIKey: JEPDSTZJDANDNU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.41, ALogP 3.9, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OCC)n(C)c1=O
InChIKey: FBDHYQAHEQBWPF-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 417.22, ALogP -0.21, HBA 10, HBD 0, PSA 114.42, QED 0.47
Compound (SMILES): CCN(CC(=O)NC(C)(C)C)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12
InChIKey: HKJFGEXDSONTPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.34, ALogP 3.99, HBA 4, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)NC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: NPQWWZGTNNOJJG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.54, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): COc1cccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)c1
InChIKey: HHOVITMXNMCPRQ-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 368.41, ALogP 2.8, HBA 7, HBD 0, PSA 70.42, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(OC)cc1OC
InChIKey: DNAXZJYEKRJQDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.39, ALogP 2.74, HBA 7, HBD 1, PSA 103.8, QED 0.78
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(C)sc2C)c1
InChIKey: IAGWNQABJNPMRD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.4, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIKey: LGWUKNIWWMOUDC-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 470.98, ALogP 3.18, HBA 5, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: HTBYCMWEUJSUDB-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 495.6, ALogP 2.15, HBA 5, HBD 0, PSA 95.07, QED 0.63
Compound (SMILES): Cc1cc(C)cc(OCc2cc(=O)n3cc(C)sc3n2)c1
InChIKey: NRPSKFPXOXJMEI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.38, ALogP 3.26, HBA 5, HBD 0, PSA 43.6, QED 0.75
Compound (SMILES): Cc1cc(C(=O)NCc2cccnc2)no1
InChIKey: WZTOGKQEXYNLPH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.23, ALogP 1.31, HBA 4, HBD 1, PSA 68.02, QED 0.84
Compound (SMILES): C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1
InChIKey: DIBWMHKTLMPOSU-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 350.42, ALogP 3.31, HBA 5, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1c1ccc(F)cc1
InChIKey: RHCANUFDCKJCRQ-NTEUORMPSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.42, ALogP 4.11, HBA 4, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2cccc(C)c2)cc1
InChIKey: BZYVXDNHEGLLKS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 392.43, ALogP 1.56, HBA 6, HBD 2, PSA 110.8, QED 0.52
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccco1
InChIKey: XFGWAKKIBBTYIB-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 360.39, ALogP 2.02, HBA 6, HBD 1, PSA 91.86, QED 0.51
Compound (SMILES): CC(Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)C(=O)Nc1nccs1
InChIKey: UVKBUNFXHVKVGX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.44, ALogP 5.88, HBA 7, HBD 1, PSA 72.7, QED 0.33
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCC(n2c(C)nc3cccnc32)CC1
InChIKey: LRVPCSZWBVQHDK-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 393.45, ALogP 3.4, HBA 6, HBD 1, PSA 89.35, QED 0.69
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIKey: BGGICLDHEUSDFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 3.35, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): COc1cc2c(C)nc(C)c(C#N)c2cc1OC.Cl
InChIKey: ACZRUKSGJNLTAG-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 242.28, ALogP 2.74, HBA 4, HBD 0, PSA 55.14, QED 0.81
Compound (SMILES): O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: XLDRZXPTUCQBBH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 458.53, ALogP 3.2, HBA 5, HBD 1, PSA 65.54, QED 0.59