lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: AXMOCFQZWXVXDQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 424.86, ALogP 3.64, HBA 6, HBD 0, PSA 106.82, QED 0.31
Compound (SMILES): CN(C)CCOc1ncnc2c1oc1ccccc12
InChIKey: BDAAPZPARUQZGV-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 257.29, ALogP 2.32, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\c3cccs3)C(=O)NC2=S)cc1
InChIKey: GINUOIYBXJCKOP-UVTDQMKNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.44, ALogP 2.98, HBA 5, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1
InChIKey: UPTDKHXVIIBWJS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.22, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1
InChIKey: MFZHTTMGYRNZIK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.42, ALogP 4.07, HBA 4, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: OXDBWPJPMNEXRQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.42, ALogP 1.24, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(O)cc1)N1CCc2ccccc2C1.Cl
InChIKey: VLIWPFUHSAHGRO-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.49, ALogP 3.67, HBA 6, HBD 1, PSA 67.07, QED 0.73
Compound (SMILES): COc1ccc(C(CCNCc2ccc(OC(C)C)cc2)C(C)C)cc1
InChIKey: BPBDVEZZLKLLGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.52, ALogP 5.4, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): Cn1cc(CN2CCc3c([nH]c4ccccc34)C2C2CCCCC2)cn1
InChIKey: JSHNIHPGRAFNFK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.49, ALogP 4.58, HBA 3, HBD 1, PSA 36.85, QED 0.75
Compound (SMILES): CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: NGPWNERVUAIASC-MERQFXBCSA-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 288.38, ALogP 2.91, HBA 5, HBD 2, PSA 80.73, QED 0.71
Compound (SMILES): CCOC(=O)CN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(C)=O)=C1C
InChIKey: KJEKZRLUDZNTHO-MRXNPFEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.25, ALogP 2.94, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1
InChIKey: NXUUHKMQIPGSQF-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 287.31, ALogP 1.83, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c1
InChIKey: XKHONPFXXNRICD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.38, ALogP 3.38, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: FPRPKIDRRXINIX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.33, ALogP 0.75, HBA 5, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): Cc1cccc(C)c1N=C(S)NCCc1ccc(O)c(O)c1
InChIKey: SYHQGJPSSJBLEG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.43, ALogP 3.46, HBA 3, HBD 4, PSA 64.85, QED 0.3
Compound (SMILES): Cc1csc2nc(CNC(=O)c3ccco3)cn12
InChIKey: QVVDKOVSSCKPPB-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 261.31, ALogP 2.23, HBA 5, HBD 1, PSA 59.54, QED 0.79
Compound (SMILES): O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)nc2sccn12
InChIKey: FAAUNTMDTJJRRH-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 344.42, ALogP 2.22, HBA 6, HBD 0, PSA 40.85, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: BSNRQJGIVRXOPL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.83, ALogP 4.08, HBA 4, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(Nc1cnccn1)c1ccc(F)cc1Cl
InChIKey: IZROBENPNYBZAC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.65, ALogP 2.52, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCc2ccccc21
InChIKey: QAWAOTHEWUVSPU-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 331.37, ALogP 3.03, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CSCc3ccc(F)cc3)N4)CC2C)c1
InChIKey: MHPYFVLZDXFALJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.66, ALogP 5.15, HBA 5, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1
InChIKey: VUXWBTGGNSFMKX-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 391.38, ALogP 4.66, HBA 5, HBD 1, PSA 115.38, QED 0.48
Compound (SMILES): Oc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1
InChIKey: XWIOVBFOMIECGL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.72, ALogP 3.81, HBA 3, HBD 3, PSA 69.14, QED 0.67
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nccs3)c(=O)n2c1
InChIKey: GMABSQHMTMQRTP-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 335.35, ALogP 1.64, HBA 8, HBD 0, PSA 93.05, QED 0.49
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1
InChIKey: QAYWRGBAKOBVFM-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 390.51, ALogP 4.85, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2nc(-c3ccccc3)cc2N)c1
InChIKey: MPYGVPURJCQPQV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.41, ALogP 2.39, HBA 7, HBD 1, PSA 96.44, QED 0.75
Compound (SMILES): O=C(CCl)Oc1ccc2occ(C(=O)c3cccs3)c2c1
InChIKey: RKKDEYVFZYRWJR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.75, ALogP 3.87, HBA 5, HBD 0, PSA 56.51, QED 0.32
Compound (SMILES): CC(=O)c1sc(NCc2ccc(C)cc2)nc1C
InChIKey: KHEDQKZOJGPXPW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.36, ALogP 3.57, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1nc(NCc2ccccc2)sc1C(=O)Nc1ccccc1
InChIKey: KVJGRJZOBHIBFH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.42, ALogP 4.32, HBA 4, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCC(C(N)=O)CC1)C(=O)CO2
InChIKey: RBJOHMXTVIHROO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.53, ALogP 0.17, HBA 6, HBD 1, PSA 130.32, QED 0.63
Compound (SMILES): Cc1ccc(Sc2cnc3ccccc3n2)cc1
InChIKey: DHDSJQSPNOZFPG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.34, ALogP 4.09, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Cc1nc2c(C(=O)N3CCCCC3)cnn2c(C)c1Cc1ccccc1F
InChIKey: FSYPCQQGEPDNJQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.44, ALogP 3.7, HBA 4, HBD 0, PSA 50.5, QED 0.71
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc1
InChIKey: URROWPGYUXEUKK-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 444.58, ALogP 2.76, HBA 6, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2ccc(C)cc2)cc1OC
InChIKey: SHKBBBXOYIZASD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.37, ALogP 2.63, HBA 5, HBD 2, PSA 80.64, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2ncc(Br)cn2n1
InChIKey: XTWOJCBRSZGNTE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.14, ALogP 3.76, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccncc1
InChIKey: DCHBGTNSRCLWPV-LPYMAVHISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 466.95, ALogP 5.56, HBA 6, HBD 0, PSA 68.73, QED 0.42
Compound (SMILES): OC1(c2ccccn2)COc2ccccc2O1
InChIKey: UQBAZSZCNIKUNS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 229.24, ALogP 1.7, HBA 4, HBD 1, PSA 51.58, QED 0.81
Compound (SMILES): CNC(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1
InChIKey: KISJVMYBWGOWDW-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 301.73, ALogP 3.37, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): S=c1nc(-c2ccccc2)n(CCN2CCOCC2)c2c1CCCC2
InChIKey: PVLIYOQYZLRABU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.51, ALogP 3.49, HBA 5, HBD 0, PSA 30.29, QED 0.79
Compound (SMILES): CC(=O)c1c(C)nc2ccc(Br)cc2c1C(=O)O
InChIKey: NYMTZNXTKIERCU-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 308.13, ALogP 3.21, HBA 3, HBD 1, PSA 67.26, QED 0.87
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn2C1c1ccco1
InChIKey: MSMZLFRGZQEXER-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.39, ALogP 4.59, HBA 5, HBD 1, PSA 55.88, QED 0.59
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC2CCCCCC2)c1C
InChIKey: PLFWPPUASJWLBC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.51, ALogP 4.9, HBA 3, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccccc2NC(=O)c2cnccn2)C1
InChIKey: DFURLXDZRUOIDW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.4, ALogP 3.41, HBA 5, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CCOC(=O)C1C(=O)Oc2ccc3ccccc3c2C1C1CCOC1=O
InChIKey: XHLMGXQDSRMJJK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 2.58, HBA 6, HBD 0, PSA 78.9, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1
InChIKey: IBNPMJUQQQOAPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.37, ALogP 0.7, HBA 7, HBD 0, PSA 90.21, QED 0.78
Compound (SMILES): CCn1cc(Br)c(-c2nc3ccccc3c(=O)n2N)n1
InChIKey: GVTQKHIUISZRFU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.18, ALogP 1.76, HBA 6, HBD 1, PSA 78.73, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: VQQQTTKPKNHMMQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67535 nM (pChEMBL 4.170000076293945)
Descriptors: MW 276.34, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3cccc(F)c3)cs2)c1C(F)(F)F
InChIKey: CCJYANKDBNUPTQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.34, ALogP 4.33, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)NCCc2ncccc2C)cc(OC)c1
InChIKey: IKAPNLGFCZTPFS-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 426.52, ALogP 1.46, HBA 6, HBD 2, PSA 92.79, QED 0.63
Compound (SMILES): CC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: UAMPJVJAALGMNG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.24, ALogP 3.15, HBA 3, HBD 0, PSA 47.28, QED 0.37
Compound (SMILES): CCOc1ccccc1N=C(S)NCc1ccco1
InChIKey: AHEFBYLJGNNGRM-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 276.36, ALogP 3.39, HBA 3, HBD 2, PSA 46.76, QED 0.5
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: MICCIASJWREYHJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.4, ALogP 2.4, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)c1ccccc1SC
InChIKey: QJAXMCAIXUBOBJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.44, ALogP 3.04, HBA 4, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CC(C)n1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIKey: BFCCZMNFROWULC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.8, ALogP 4.59, HBA 4, HBD 2, PSA 50.08, QED 0.74
Compound (SMILES): COc1cc(Cl)cc(C2NC(=O)NC(C)=C2C(C)=O)c1OCC(=O)O
InChIKey: HVNPHYHZISOELB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.77, ALogP 2.03, HBA 5, HBD 3, PSA 113.96, QED 0.71
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCO)cc2)n1
InChIKey: SHCDDSQDUTYHLE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.49, ALogP 1.09, HBA 7, HBD 3, PSA 121.28, QED 0.45
Compound (SMILES): Cc1cc(C(=O)OC(C)C(=O)Nc2nc(-c3ccccc3)cs2)c(C)o1
InChIKey: HGKOYLZSSYDQMN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.43, ALogP 4.2, HBA 6, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): Cc1sc(NC(=O)C2C3CCC(C3)C2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIKey: AUTDOOQJXFNLPJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 454.59, ALogP 4.81, HBA 4, HBD 3, PSA 109.49, QED 0.6
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1CCCc2ccccc21
InChIKey: VEIXNOODGDTSHF-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 325.46, ALogP 3.94, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): CC(=O)c1c(C)n(-c2ccc(C)cc2C)c2ccc(O)cc12
InChIKey: PYGLUGHUMWIUMW-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 293.37, ALogP 4.46, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): O=C(O)c1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: UADTTZUIDNGYDV-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 324.34, ALogP 2.12, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1
InChIKey: ISWGXTCMRGCRMM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 2.77, HBA 7, HBD 1, PSA 114.63, QED 0.62
Compound (SMILES): O=C1CCCC(O)=C1C(C#Cc1ccccc1)C1=C(O)CCCC1=O
InChIKey: DZFUFQLTAAOJHG-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 336.39, ALogP 3.78, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCCCOc1ccc(C(O)(CC)CCN2CCOCC2)cc1
InChIKey: VULOANPTUWNZGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.46, ALogP 3.19, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(C(F)(F)F)cc(-c3ccco3)nc2n(CCC)c1=O
InChIKey: XFYSMYCMXGKFFR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.35, ALogP 3.66, HBA 6, HBD 0, PSA 70.03, QED 0.68
Compound (SMILES): CNC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIKey: JULXKCSMPYKUJM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.72, ALogP 2.3, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: YJGLJCKFGWIIPL-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.49, ALogP 2.07, HBA 6, HBD 1, PSA 84.55, QED 0.71
Compound (SMILES): Cc1n[nH]c2c1C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: HOHDQFRNCBCFMY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 2.13, HBA 4, HBD 2, PSA 87.72, QED 0.87
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)NCCc3ccc4c(c3)OCO4)n2)cc1
InChIKey: XPACDINUVWOJDR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.39, ALogP 1.74, HBA 7, HBD 1, PSA 91.16, QED 0.72
Compound (SMILES): CCCCOCCCNCc1cccn1CCN1CCOCC1.O=C(O)C(=O)O
InChIKey: TXHOQJVVICJCJA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.48, ALogP 2.12, HBA 5, HBD 1, PSA 38.66, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIKey: JGPNTZICCWADOL-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 286.76, ALogP 3.93, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2C)c1
InChIKey: MJYYBWMDSKMRBJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3554 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.56, ALogP 1.86, HBA 5, HBD 1, PSA 89.61, QED 0.8
Compound (SMILES): CC1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C)C1=O
InChIKey: QPOLNCLDOZWETF-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 13219 nM (pChEMBL 4.880000114440918)
Descriptors: MW 321.38, ALogP 3.03, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CN(Cc1ccccc1)CC4
InChIKey: UMFTXWDFJYEHME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.56, ALogP 4.02, HBA 7, HBD 0, PSA 55.43, QED 0.42
Compound (SMILES): O=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2S/C1=C\c1ccccc1
InChIKey: OKFLRVCGVBLCQO-JWGURIENSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3355 nM (pChEMBL 5.46999979019165)
Descriptors: MW 442.54, ALogP 4.13, HBA 5, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): CC(C)(O)C#CC#CCN1CCOCC1
InChIKey: VJYMWNZRVJBNGM-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 207.27, ALogP 0.1, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIKey: QUIANYHQAVDUQC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 298.34, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(=N)n(-c2ccc(OC)cc2)c1C
InChIKey: KHPHSWOODASBCY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.36, ALogP 2.51, HBA 6, HBD 1, PSA 64.31, QED 0.88
Compound (SMILES): Cc1cc(CNC(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)on1
InChIKey: DFMAQRFHHYFEQR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.51, ALogP 1.56, HBA 6, HBD 1, PSA 104.98, QED 0.73
Compound (SMILES): Nc1cc(N)nc(SCC(=O)N2CCCCC2)n1
InChIKey: VHNVKLOFDFAMRJ-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 267.36, ALogP 0.75, HBA 6, HBD 2, PSA 98.13, QED 0.62
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc(Br)s2)c(C)o1
InChIKey: DGEODRUFURXBMM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.2, ALogP 3.76, HBA 5, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): COc1cccc(OCc2nnc(SC)n2C)c1
InChIKey: VFOXCAURRLQEBR-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 265.34, ALogP 2.12, HBA 6, HBD 0, PSA 49.17, QED 0.78
Compound (SMILES): Cc1ccc2cccc(Oc3ncnc4scc(-c5ccccc5)c34)c2n1
InChIKey: NORYAKJWERMAJE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.45, ALogP 6.01, HBA 5, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): Cc1ccc(OCCn2c(=O)cnc3ccccc32)cc1
InChIKey: MOWMGEHVQFNZMC-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 280.33, ALogP 2.78, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): O=C(OCC1COc2ccccc2O1)c1c(F)cccc1F
InChIKey: FQPWRGVIEHNQDQ-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 306.26, ALogP 2.96, HBA 4, HBD 0, PSA 44.76, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccc(Cl)cc1)C(=O)OC2
InChIKey: DFBIMCVZDSDHHE-CHHVJCJISA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.77, ALogP 3.95, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: MDDMRLLQPZFTQB-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.37, ALogP 3.23, HBA 6, HBD 2, PSA 93.21, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cccnc1
InChIKey: REVLUXUPUGGNHX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 379.49, ALogP 3.87, HBA 6, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): O=C(/C(=C(/[O-])c1ccccc1)[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: HFZYCAGHKPIUHA-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 346.34, ALogP 2.45, HBA 4, HBD 0, PSA 87.15, QED 0.18
Compound (SMILES): CC1(C)CN(C(=S)Nc2ccc(F)cc2F)C1=O
InChIKey: UBPDRMUBUKZJMM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.3, ALogP 2.53, HBA 2, HBD 1, PSA 32.34, QED 0.63