lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2cccc(C)c2C)cc1
InChIKey: OBZSCIMRMLYDDH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.48, ALogP 4.77, HBA 5, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)CCN2C=CC(C(F)(F)F)=NCC2)cc1
InChIKey: CKOJKUOVUDKDDH-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.37, ALogP 2.6, HBA 4, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1
InChIKey: GQKWBNDYWJXUIP-HAHDFKILSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.47, ALogP 5.45, HBA 4, HBD 2, PSA 84.23, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)cc1
InChIKey: LUIVEIGGLACZCO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 511.4, ALogP 3.68, HBA 5, HBD 2, PSA 115.04, QED 0.41
Compound (SMILES): Cc1cccc(Cn2c(C(C)(C)C)cc3cccnc32)c1
InChIKey: JTMZNFHJPKPQDT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.4, ALogP 4.69, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)cc1)N1CCOCC1
InChIKey: FJRQIIMNYSOJAL-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 508.67, ALogP 3.84, HBA 5, HBD 2, PSA 83.03, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CC(C)OC(C)C3)nc3c(C)cccn3c2=O)cc1
InChIKey: UKXIQNKPLCNAFV-CIAFOILYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.57, ALogP 3.26, HBA 8, HBD 0, PSA 104.77, QED 0.53
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC
InChIKey: GPSZYGJYKNXIRT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 488.59, ALogP 3.86, HBA 7, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2ccc(Br)o2)c1
InChIKey: ZBCDIULMPGHKDR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 3.7, HBA 3, HBD 3, PSA 66.63, QED 0.34
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)c1
InChIKey: BROFFDIVXYBIDV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 425.54, ALogP 3.53, HBA 7, HBD 1, PSA 88.08, QED 0.48
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2cc(C)ccc2O)cc1
InChIKey: WYHSUVLZDYDTEB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 4.59, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): Cn1cc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)c2ccccc21
InChIKey: YFBMFDZRMWDSAD-YVLHZVERSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.4, ALogP 4.12, HBA 5, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): C=CCOc1ccccc1CNc1ccc2c(c1)OCCO2.Cl
InChIKey: AYZLXNBAUPLVPV-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 297.35, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)nc2c1
InChIKey: VDUOQQNGBJAFDX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.56, ALogP 3.71, HBA 8, HBD 3, PSA 139.21, QED 0.32
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(OCC3CCCO3)cc2)s1
InChIKey: USXIPBGGMWLVAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.4, ALogP 3.26, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1OC
InChIKey: XHOWOIUPYSRPDA-NRRWAGCZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.47, ALogP 3.5, HBA 6, HBD 2, PSA 105.17, QED 0.3
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCC(CNc2nc(S)nc3ccccc23)CC1
InChIKey: UJFAECHDVGOFDQ-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Cherry Pick2 compound set. (Class of assay: confirmatory) 
Measurement: EC50  72630 nM (pChEMBL 4.138999938964844)
Descriptors: MW 424.61, ALogP 5.14, HBA 5, HBD 3, PSA 66.91, QED 0.33
Compound (SMILES): CCN1/C(=C/c2sc3ccccc3[n+]2CC)C=Cc2ccc(C)cc21.[I-]
InChIKey: ZMOLMPITKRAWST-UHFFFAOYSA-M
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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.51, ALogP 5.41, HBA 2, HBD 0, PSA 7.12, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)CCC2COc3ccccc3O2)cc1OC
InChIKey: FLKQPSOYSALBKJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.43, ALogP 2.98, HBA 5, HBD 1, PSA 66.02, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(Br)o1
InChIKey: PIYUOQBROIUTOD-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 272.14, ALogP 3.1, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): CC1(C(=O)NNC(=O)c2ccc(=O)oc2)CC1Br
InChIKey: XMYPLAYZCHLORV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.12, ALogP 0.57, HBA 4, HBD 2, PSA 88.41, QED 0.62
Compound (SMILES): COCC(=O)Nc1c(C(=O)Nc2cccc(OC)c2)oc2ccccc12
InChIKey: TZYFSQFBKOXPBF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.36, ALogP 3.28, HBA 5, HBD 2, PSA 89.8, QED 0.71
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(F)cc1
InChIKey: RCCOFOKSOMYESV-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 = 2782 nM (pChEMBL 5.559999942779541)
Descriptors: MW 281.29, ALogP 2.63, HBA 4, HBD 2, PSA 85.06, QED 0.79
Compound (SMILES): Nc1ccccc1NC1CCCCC1
InChIKey: YQACKMXMLJSWFM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 190.29, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): Cc1ccc(OC(C)C(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: JWRSZJDHFCTUEJ-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 368.35, ALogP 4.17, HBA 6, HBD 2, PSA 130.18, QED 0.4
Compound (SMILES): O=C1C2C(c3ccccc3)=NN(c3ccccc3)C2C(=O)N1c1ccccc1
InChIKey: MHBMGMSLBVUTMO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.41, ALogP 3.47, HBA 4, HBD 0, PSA 52.98, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c1cccc3c1n2CCN3CCC(N)=O
InChIKey: PCSZMBNFDRKOBH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.37, ALogP 2.8, HBA 3, HBD 1, PSA 51.26, QED 0.81
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1
InChIKey: ACBCSQZMSDTKRD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.37, ALogP 2.77, HBA 8, HBD 1, PSA 103.28, QED 0.68
Compound (SMILES): O=C1NC2(CCCCC2)NN1c1ccccc1
InChIKey: BFHVGNXZDRUBPV-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.3, ALogP 2.38, HBA 2, HBD 2, PSA 44.37, QED 0.78
Compound (SMILES): Cc1cc(=S)cc(C)n1CCO
InChIKey: NSHZQGGNPXEZFC-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 183.28, ALogP 1.83, HBA 3, HBD 1, PSA 25.16, QED 0.71
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1
InChIKey: CFJSNLPVWGNEKV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.47, ALogP 2.61, HBA 9, HBD 1, PSA 85.59, QED 0.69
Compound (SMILES): CCCn1cnc2cc(NC(=O)c3ccco3)ccc21
InChIKey: VMMCAOBBJIDQQO-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 269.3, ALogP 3.29, HBA 4, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccco2)n1
InChIKey: RXXPQZUYIODPCX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.25, ALogP 3.96, HBA 5, HBD 1, PSA 64.09, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc(OC)nc(N(C)C)n2)cc1
InChIKey: GXFXZCCOVZWYPB-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 318.33, ALogP 1.92, HBA 8, HBD 0, PSA 86.67, QED 0.75
Compound (SMILES): O=C(NC1CCCC1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: JBPUNOQMZAEFGP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.47, ALogP 4.74, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: NZSLVOUJUXDSLI-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 404.38, ALogP 3.89, HBA 6, HBD 1, PSA 115.61, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCCCC3)nc12
InChIKey: UNSHPPDTJPGDFK-GHRIWEEISA-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 417.47, ALogP 2.81, HBA 7, HBD 1, PSA 103.64, QED 0.51
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1
InChIKey: PLKLULXRWFMWEX-IBGZPJMESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 457.55, ALogP 4.16, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIKey: UEOICCUQCQLUSZ-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 362.41, ALogP 2.12, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc(N)c(C(=O)Nc3ccc(N(C)C)cc3)s2)cc1
InChIKey: VDWFWSURQARHPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.62, ALogP 3.84, HBA 8, HBD 3, PSA 103.59, QED 0.43
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RRZPCTIHSRFTFH-LFYBBSHMSA-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 480.49, ALogP 3.27, HBA 6, HBD 1, PSA 102.01, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)c(CN(C)C)c12.Cl
InChIKey: ATQUILWUQJLRGT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.46, ALogP 4.19, HBA 5, HBD 1, PSA 54.7, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C(=NNc2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)C1
InChIKey: ZNUDLTGGJDPFPE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.47, ALogP 1.43, HBA 7, HBD 1, PSA 105.14, QED 0.78
Compound (SMILES): COc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c21
InChIKey: KPMFOWCPVGLLKH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.44, ALogP 2.83, HBA 7, HBD 1, PSA 103.16, QED 0.72
Compound (SMILES): COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
InChIKey: JKYNNHUUDRTBLB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.51, ALogP 3.88, HBA 7, HBD 0, PSA 74.83, QED 0.37
Compound (SMILES): Cc1cc(OCCSc2nnc(-c3cccs3)n2C)ccc1Cl
InChIKey: SCLCPLGHCLQNKI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.91, ALogP 4.68, HBA 6, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: LMNAXRABYOVILC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 581.67, ALogP 2.94, HBA 8, HBD 1, PSA 130.16, QED 0.38
Compound (SMILES): Nc1ccc(N2CCOCC2)c2nonc12
InChIKey: LWCSTSZSZFUHAT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 220.23, ALogP 0.64, HBA 6, HBD 1, PSA 77.41, QED 0.71
Compound (SMILES): CC1(C)Cc2nc3oc4c(N(CCO)Cc5ccccc5)ncnc4c3cc2CO1
InChIKey: HPEURTDZYVPOEA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.47, ALogP 3.62, HBA 7, HBD 1, PSA 84.51, QED 0.54
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1
InChIKey: FGGDZFBTYVVUEF-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 433.83, ALogP 3.81, HBA 9, HBD 0, PSA 125.43, QED 0.19
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3ccc(=O)n(C)n3)n2)c(C)n1CC1CCCO1
InChIKey: XWINYQRDDBATEP-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.5, ALogP 2.75, HBA 8, HBD 1, PSA 91.04, QED 0.69
Compound (SMILES): Nc1ccc(SC(F)(F)F)cc1C(=O)c1ccccc1
InChIKey: OAODHSFREDSFTR-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 297.3, ALogP 4.11, HBA 3, HBD 1, PSA 43.09, QED 0.53
Compound (SMILES): NC(=O)c1cccc2c3c([nH]c12)CCCC3
InChIKey: TUPYAMVYMHXIQE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 214.27, ALogP 2.15, HBA 1, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): CCC(COC(=O)Nc1ccc(Cl)cc1)N1C(=O)CSC1c1ccc(C)cc1
InChIKey: WZMZQYOLPGWVBA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.95, ALogP 5.25, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4cc(C)on4)C3c3cccs3)oc12
InChIKey: USMNGQVYTXEUAQ-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 436.45, ALogP 4.58, HBA 8, HBD 1, PSA 106.01, QED 0.46
Compound (SMILES): Cc1cc(C)n2nc(N)c(N=Nc3ccc4c(c3)OCO4)c2n1
InChIKey: IQBWWAVTIRXBLZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 310.32, ALogP 3.07, HBA 8, HBD 1, PSA 99.39, QED 0.73
Compound (SMILES): c1cncc(-c2noc(-c3ccc4ccccc4c3)n2)c1
InChIKey: TVVPNYVYLPHGEZ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)nc12
InChIKey: BRKQRBLCDHWCTI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.53, ALogP 5.64, HBA 6, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(-c3ccc(Br)cc3)o2)c1)N1CCCCCC1
InChIKey: IPDHDLPQTHABSO-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.37, ALogP 4.73, HBA 5, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): CC1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ZLJFNEYKDTWVNX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 264.35, ALogP 3, HBA 3, HBD 0, PSA 46.38, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: AFBUAPQCZFPKRO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.33, ALogP 1.66, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC(C)OCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: UZMLFTYLHXDZGU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.48, ALogP 2.71, HBA 6, HBD 1, PSA 59.49, QED 0.63
Compound (SMILES): CSC1=N/C(=C\c2ccc(Br)o2)C(=O)S1
InChIKey: BCLZKVFTVWRTDY-XQRVVYSFSA-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 304.19, ALogP 3.38, HBA 5, HBD 0, PSA 42.57, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: KYKJMLWRXOGCQO-LFIBNONCSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.46, ALogP 2.82, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): Cc1cc(C)cc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1
InChIKey: CAJIPWPSXIRJPB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.47, ALogP 6.22, HBA 5, HBD 2, PSA 82.53, QED 0.41
Compound (SMILES): O=C(O)CC/C(=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: GMOOWXWPYJPLOX-DTQAZKPQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  43090 nM (pChEMBL 4.366000175476074)
Descriptors: MW 423.49, ALogP 5.21, HBA 6, HBD 1, PSA 96.57, QED 0.41
Compound (SMILES): COc1ccccc1/C=C(/CC(=O)NCc1ccc(F)cc1)c1nc2ccccc2s1
InChIKey: HYFYZMCEZCDXNO-RGEXLXHISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.52, ALogP 5.69, HBA 4, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc3ccccc23)no1
InChIKey: GKOCMEUWNPXLON-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.29, ALogP 3.78, HBA 3, HBD 2, PSA 67.16, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c1
InChIKey: HAXSYHBGVKUBDQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.46, ALogP 2.58, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(N)=O)o3)cs2)cc1
InChIKey: OWLKVAHKOGVWQR-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.48, ALogP 2.84, HBA 9, HBD 2, PSA 116.16, QED 0.53
Compound (SMILES): N=C(NOC(=O)c1cccc(Br)c1)c1ccccn1
InChIKey: AUCOKWKWRCSSJX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.15, ALogP 2.53, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): Cc1cc(C)nc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)n1
InChIKey: CPLKVMTXZAKMDE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.3, ALogP 0.44, HBA 6, HBD 1, PSA 95.5, QED 0.63
Compound (SMILES): CC(=O)Nc1sc(NC(=O)c2ccccc2)nc1-c1cccs1
InChIKey: YEFFUVPELSJYOW-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 = 3141 nM (pChEMBL 5.5)
Descriptors: MW 343.43, ALogP 4.08, HBA 5, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): COc1cccc(Cc2nnc(S)n2Cc2ccco2)c1
InChIKey: NVOGKKGHHLWPPY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.37, ALogP 2.81, HBA 6, HBD 1, PSA 53.08, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1
InChIKey: DENBFQYZMMOSOQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.53, ALogP 2.49, HBA 6, HBD 1, PSA 104.71, QED 0.7
Compound (SMILES): CC(=O)c1c(N2CCN(c3cccc(Cl)c3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIKey: WVTRLIRJDZXLMJ-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 438.98, ALogP 5.09, HBA 6, HBD 0, PSA 41.37, QED 0.42
Compound (SMILES): CC/C(=C\C1CCCCC1)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: YPLXNFWCWPNDOY-WJTDDFOZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.57, ALogP 7.16, HBA 1, HBD 1, PSA 29.1, QED 0.3
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1
InChIKey: JPVJIVSMURSWGM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.47, ALogP 3.95, HBA 6, HBD 1, PSA 105.4, QED 0.47
Compound (SMILES): O=C1CSc2ccc(C(=O)Nc3cccc(S(=O)(=O)Nc4ccc(Br)cc4)c3)cc2N1
InChIKey: PWCOSRZUOSVSEO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 518.41, ALogP 4.55, HBA 5, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIKey: XWSUHQUMSNMYFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.31, ALogP 1.94, HBA 5, HBD 0, PSA 97.59, QED 0.64
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIKey: QNBLBJGLYVWJRD-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 308.36, ALogP 1.36, HBA 8, HBD 0, PSA 86.45, QED 0.45
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccccc1Br
InChIKey: MOOGEJAGGJDTIT-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 493.4, ALogP 5.38, HBA 6, HBD 2, PSA 80.57, QED 0.37
Compound (SMILES): Nc1nc(SCc2ccc(Cl)cc2)nc2nc3c(cc12)CCCC3
InChIKey: NDDOAILTBZBPBK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.88, ALogP 4.43, HBA 5, HBD 1, PSA 64.69, QED 0.56
Compound (SMILES): c1ccc(Sc2nc(N3CCCCC3)nc(N3CCCCC3)n2)nc1
InChIKey: PLIDCZUMSWMJIX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.5, ALogP 3.4, HBA 7, HBD 0, PSA 58.04, QED 0.83
Compound (SMILES): C[N+]1=C(/C=C/Nc2ccccc2)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FPYXSDBIWANOQF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.39, ALogP 4.32, HBA 1, HBD 1, PSA 15.04, QED 0.83
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)CC1
InChIKey: ICKKHOVNAGLAJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.52, ALogP 2.52, HBA 5, HBD 2, PSA 109.57, QED 0.79
Compound (SMILES): O=C1CC(c2ccco2)Cc2c1cnn2-c1nc2ccccc2s1
InChIKey: LYPVRPORVCNRQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.39, ALogP 3.99, HBA 6, HBD 0, PSA 60.92, QED 0.56
Compound (SMILES): Cc1c(C(=O)OCC(=O)N(C)c2ccccc2)oc2ccccc12
InChIKey: PJRCJOWWNDQNQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.35, ALogP 3.56, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): COc1ccc(C(=O)CSc2cc(C)nc3nc(C)nn23)cc1OC
InChIKey: BAGNOPUENPAVSE-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 358.42, ALogP 2.73, HBA 8, HBD 0, PSA 78.61, QED 0.38
Compound (SMILES): O=Cc1[nH]c2ccccc2c1N(C(=O)CCl)c1ccccc1
InChIKey: PZUMYPDUSSELPR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.76, ALogP 3.88, HBA 2, HBD 1, PSA 53.17, QED 0.59
Compound (SMILES): CCCCN(C(=O)CSc1cc(C)c2ccc(OC)cc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: LRQQWHHJRMQEOO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 533.65, ALogP 3.96, HBA 8, HBD 2, PSA 123.31, QED 0.3