lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIKey: OZCWRZJOJLPDDW-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 393.52, ALogP 3.37, HBA 6, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(O)c1C
InChIKey: FAYXDQDFGDMVHB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.28, ALogP 2.72, HBA 4, HBD 1, PSA 50.42, QED 0.71
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2c1
InChIKey: XFCXJNALGRMUHK-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 321.4, ALogP 2.26, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): Cc1ccc(-c2n[nH]c(N=Nc3ccc(O)cc3)n2)cc1
InChIKey: ZFISAADNUJLVHY-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 279.3, ALogP 3.9, HBA 5, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): O=C(NC1CCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)c1csnn1
InChIKey: FOSSHTJWMSBXAJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.64, HBA 7, HBD 1, PSA 88.33, QED 0.64
Compound (SMILES): Cn1c(SCC(=O)NN=C(S)Nc2ccccc2)nnc1-c1ccncc1
InChIKey: JBLMFKKPWLHTCD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.51, ALogP 2.4, HBA 7, HBD 3, PSA 97.09, QED 0.19
Compound (SMILES): Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1
InChIKey: DXCSCRTWZTXHLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.57, ALogP 3.4, HBA 7, HBD 1, PSA 92.26, QED 0.57
Compound (SMILES): CC1=CC=CC2=NC(=O)CC(C)(C(=O)O)N12
InChIKey: DITIYMYKXHWNFI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.23, ALogP 0.93, HBA 3, HBD 1, PSA 69.97, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(-c3cc(N4CCNCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1
InChIKey: WLVLTISZBVVAIG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 441.49, ALogP 3.68, HBA 7, HBD 1, PSA 93.3, QED 0.38
Compound (SMILES): c1ccc(-c2csc3ncnc(-n4cnc5ccccc54)c23)cc1
InChIKey: DCPZLSOQZXTVSZ-UHFFFAOYSA-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 tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.4, ALogP 4.7, HBA 5, HBD 0, PSA 43.6, QED 0.47
Compound (SMILES): Cc1ccc(-n2nnc3c(=O)oc4ccccc4c32)cc1
InChIKey: ZBIPSGGPMOPMQF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.28, ALogP 2.84, HBA 5, HBD 0, PSA 60.92, QED 0.5
Compound (SMILES): COc1ccc(CCN2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1
InChIKey: HILXRRMXESEBBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.55, ALogP 1.37, HBA 6, HBD 0, PSA 87.23, QED 0.58
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1
InChIKey: HMZVZPZJIJUGPR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.34, ALogP 3.61, HBA 5, HBD 0, PSA 57.9, QED 0.73
Compound (SMILES): Cc1csc2ncnc(N3CCN(C(S)=Nc4ccc(C(F)(F)F)cc4)CC3)c12
InChIKey: OVNIMORJXCMHKU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.52, ALogP 4.76, HBA 5, HBD 1, PSA 44.62, QED 0.36
Compound (SMILES): O=C(NC1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: CLBCXCHIXOWTGZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.46, ALogP 1.77, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): N#CC1=C(c2ccc(-c3ccccc3)cc2)COC1=O
InChIKey: TTZMUQGRABVCDG-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 261.28, ALogP 3.19, HBA 3, HBD 0, PSA 50.09, QED 0.78
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2)c1C
InChIKey: LZDISYLRJVMMAG-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.33, ALogP 3.31, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1C(=O)CCl
InChIKey: VLTRMJIHFUUWHZ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.69, ALogP 1.26, HBA 2, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIKey: RPKPRQGWDHATHB-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 18285 nM (pChEMBL 4.739999771118164)
Descriptors: MW 326.3, ALogP 2.48, HBA 6, HBD 0, PSA 82.81, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccn2)cc1
InChIKey: MNLRUOZDLPCPLN-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 322.34, ALogP 1.37, HBA 5, HBD 1, PSA 96.8, QED 0.86
Compound (SMILES): CCCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIKey: ZGDCIKIXGIICKU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.37, ALogP 2.11, HBA 5, HBD 1, PSA 68.4, QED 0.73
Compound (SMILES): COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc(OC)c1OC
InChIKey: FCIUYQVLSZOOSR-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 486.55, ALogP 3.37, HBA 9, HBD 2, PSA 124.81, QED 0.41
Compound (SMILES): Cc1nc([N+](=O)[O-])c(N2CCOCC2)n1Cc1ccccc1
InChIKey: MAPSFNWDKVVBKT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.33, ALogP 1.98, HBA 6, HBD 0, PSA 73.43, QED 0.64
Compound (SMILES): O=C1C(Cl)=C(NC(=O)c2ccccc2)C(=O)C(Cl)=C1NC(=O)c1ccccc1
InChIKey: RCWZGXUWCPFMLD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 1833.8 nM (pChEMBL 5.739999771118164)
Descriptors: MW 415.23, ALogP 2.9, HBA 4, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: MGYCIJUTYLUYJM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.35, ALogP 2.65, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): COc1cc(-c2noc(-c3cccc(Cl)c3)n2)cc(OC)c1OC
InChIKey: WMGRKSRXYJFIGU-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.77, ALogP 4.08, HBA 6, HBD 0, PSA 66.61, QED 0.69
Compound (SMILES): CC(=O)N(c1ccccc1)C1SC(=O)N(c2ccccc2)C1=O
InChIKey: VKBULPRZNBBWFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.38, ALogP 3.27, HBA 4, HBD 0, PSA 57.69, QED 0.87
Compound (SMILES): Cc1ccsc1-c1nc(CN2CCCC2c2ccc(F)cc2)c(C)o1
InChIKey: IEMDLVORLQYRJZ-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 356.47, ALogP 5.5, HBA 4, HBD 0, PSA 29.27, QED 0.62
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIKey: IBZQRIQIPQJPFA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.58, ALogP 3.78, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCOCCNC(=O)c1ccc2c3c(cccc13)CC2
InChIKey: OZTSMZPLPVQZBG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.34, ALogP 2.7, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC1CCN(CCCOc2ccc(Cl)cc2Br)CC1
InChIKey: JEPORSKVSUFAPU-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 346.7, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCCOc1ccc(-c2nnc(N)s2)cc1
InChIKey: ACRFARYXBALTIF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 235.31, ALogP 2.58, HBA 5, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): CC(C)CCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: WOILHBGYIIYINE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 445.53, ALogP 3.33, HBA 7, HBD 3, PSA 113.31, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: RAESXBFIEGXDCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.42, ALogP 3.08, HBA 4, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: YDBATAOTBMASIO-DHZHZOJOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.34, ALogP 3.55, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccs3)o2)CC1
InChIKey: BYERUIJFFTWNOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.47, ALogP 2.19, HBA 8, HBD 0, PSA 88.77, QED 0.73
Compound (SMILES): CC(=O)n1c2ccccc2c2c1c1ccccc1n2C
InChIKey: AIZYMMAATPBKQJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.31, ALogP 3.95, HBA 3, HBD 0, PSA 26.93, QED 0.47
Compound (SMILES): COC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21
InChIKey: WDARWSXAQTXDTN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.41, ALogP 0.82, HBA 7, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): Cc1cccc(/C=C2\CCC(=C3SCCCS3)C2=O)c1
InChIKey: PDXBLLPOKFMNIM-SDNWHVSQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.46, ALogP 4.82, HBA 3, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CC(=O)N1c2ccccc2Nc2ccccc21
InChIKey: QLLWFQUIOUAXLB-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 224.26, ALogP 3.43, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1ccc2nc(O)c(CN3CCCCC3)c(-c3ccccc3)c2c1
InChIKey: YBUYQLBYQGZSCZ-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 4.9, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc(-c4ccc(Cl)cc4Cl)cs3)c(=O)oc2c1
InChIKey: MFCPKKFTFOFRRN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.37, ALogP 6.74, HBA 5, HBD 0, PSA 46.34, QED 0.32
Compound (SMILES): COc1cccc(-c2cc(NCc3cccnc3)ncn2)c1
InChIKey: KCIUQTBRJROCJT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1CCCCl
InChIKey: RQPXGDFPIUGKOK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.68, ALogP 2.74, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC(C)C(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1
InChIKey: GHJHCCPUVYKHDA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.03, ALogP 3.32, HBA 5, HBD 2, PSA 108.72, QED 0.53
Compound (SMILES): CNc1oc(-c2ccccc2)nc1C#N
InChIKey: RPMIUTPEVIZMTL-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 199.21, ALogP 2.25, HBA 4, HBD 1, PSA 61.85, QED 0.81
Compound (SMILES): Cc1nc(SCc2cccc(F)c2)nc(O)c1C#N
InChIKey: RLJNUBKCFHJBGQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.31, ALogP 2.79, HBA 5, HBD 1, PSA 69.8, QED 0.69
Compound (SMILES): O=C(c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1)N1CCN(Cc2ccccc2)CC1
InChIKey: ZAFOPDMBGZFINZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.56, ALogP 3.66, HBA 6, HBD 1, PSA 74.48, QED 0.46
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)NCc3ccc(Cl)cc3)C2)c1C
InChIKey: WZMCSBFEYYHNKX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.82, ALogP 2.67, HBA 5, HBD 1, PSA 68.51, QED 0.9
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)NC2CCCCC2)cc1OCC(=O)Nc1nncs1
InChIKey: BPFRGYGBVQPCEH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.97, ALogP 3.13, HBA 7, HBD 2, PSA 110.28, QED 0.68
Compound (SMILES): COc1ccc(Oc2cccc(Cl)c2CNC(=O)c2ccccc2C(=O)O)cc1
InChIKey: YHWLXJQTSRCXOA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.84, ALogP 4.77, HBA 4, HBD 2, PSA 84.86, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)C(O)(c1c(C)[nH]c3ccccc13)C(=O)N2
InChIKey: HVXXRYOVSSCAAY-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 292.34, ALogP 2.97, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccncc1
InChIKey: ASZXVOGHNNBRPS-AATRIKPKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.71, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(O)C1Nc2c(C(=O)N3CCOCC3)cccc2C2C=CCC12
InChIKey: BAFWMUGYCDOMKF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 1.7, HBA 4, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: SUIYEXXMNJJEQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.17, ALogP 4.9, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc3ccccc3c2)nc1
InChIKey: ZQAWLQJRGOIICY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.27, ALogP 3.89, HBA 4, HBD 1, PSA 68.06, QED 0.58
Compound (SMILES): COc1cccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2-c2ccoc2C)c1
InChIKey: GYMXTSSUEIDDGN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.55, ALogP 4.3, HBA 7, HBD 1, PSA 82.18, QED 0.38
Compound (SMILES): COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1cccc(O)c1)C2=O
InChIKey: ZWZLPRGTXMDIKC-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 361.35, ALogP 3.99, HBA 5, HBD 1, PSA 76.07, QED 0.71
Compound (SMILES): CC1CCN(c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC4CCCCC4)c2C3=O)CC1
InChIKey: LCVZNVJJYXCTLW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.6, ALogP 4.36, HBA 5, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1
InChIKey: FXFQRHLCDVQUNC-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 473.53, ALogP 3.08, HBA 8, HBD 0, PSA 99.44, QED 0.5
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1
InChIKey: LBWNQMXPCLRBGK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 457.55, ALogP 3.52, HBA 8, HBD 1, PSA 103.43, QED 0.19
Compound (SMILES): COc1ccc(OC)c(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)c1
InChIKey: OQYPRBIVSHOBHM-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 422.87, ALogP 4.07, HBA 7, HBD 1, PSA 95.32, QED 0.68
Compound (SMILES): Cc1c(NC(=O)c2cc(CC(C)C)on2)c(=O)n(-c2ccccc2)n1C
InChIKey: XQCMTMNJTZSAGR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 2.92, HBA 6, HBD 1, PSA 82.06, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: NZVNSDSVFIWZBX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.54, ALogP 5.74, HBA 6, HBD 2, PSA 85.47, QED 0.31
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2cccnc2)n1N
InChIKey: GMKXAJNJAWGOJD-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.39, ALogP 2.65, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccccc2)C(C(=O)N2CCOCC2)C1c1ccccc1
InChIKey: HFJKDTBIAOUSBU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 2.83, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ncccc1O
InChIKey: OFSHYICGYYHBSI-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 304.35, ALogP 3.64, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccccn2)cc1Cl
InChIKey: BVDXDDWISUYJCM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.78, ALogP 2.22, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1
InChIKey: SPSCTEDUGWFHBT-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 406.51, ALogP 4.1, HBA 4, HBD 0, PSA 53.76, QED 0.6
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2csc(C)c2)sc(C(C)=O)c1C
InChIKey: ZZSYWHZKUMWDGW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 4.06, HBA 6, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccccc3)c2n1
InChIKey: JMJYOTIXZUULGK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.46, ALogP 4.7, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1.Cl
InChIKey: SBAWIHVYMKUUSR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 564.73, ALogP 4.65, HBA 7, HBD 0, PSA 83.05, QED 0.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: AOALSVCWWHKTER-FQEVSTJZSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.86, ALogP 4.84, HBA 4, HBD 2, PSA 100.92, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccc(C)cc2c1C
InChIKey: CHLOJBCIKVXXHH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.34, ALogP 4.31, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): CC(CN1CCOCC1)C(=O)c1ccccc1.Cl
InChIKey: KPPFBGUGWVJHKT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.31, ALogP 1.84, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cc1cccc(N(CC(=O)O)CC(=O)O)c1
InChIKey: ZHYMBNLOYMJTPR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.23, ALogP 0.97, HBA 3, HBD 2, PSA 77.84, QED 0.78
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JAMBXNGZNZANBX-FUWNPBJGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 533.61, ALogP 5.72, HBA 2, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C
InChIKey: OPXJWUMCOASDQH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.86, ALogP 4.44, HBA 4, HBD 1, PSA 59.16, QED 0.47
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)NC3=NCCS3)cc2)n1
InChIKey: HCOBHIDGVNSRNE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 300.39, ALogP 2.32, HBA 5, HBD 1, PSA 59.28, QED 0.93
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)c2cc(C)ccc2O1
InChIKey: IVKLISVHERPTSF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.6, ALogP 4.55, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): COC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1
InChIKey: NANBGJYQDDUWMN-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 251.27, ALogP 0.04, HBA 6, HBD 1, PSA 96.42, QED 0.66
Compound (SMILES): CCOc1cc(CNc2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: VIQYXKVZEXPLFE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.43, ALogP 4.82, HBA 5, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccc(Cl)cc2)c1=O
InChIKey: MYEWLYSADQBCHM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.75, ALogP 2.52, HBA 6, HBD 0, PSA 80.16, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)CCNC(Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: YTKPNVITJRTREB-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.37, ALogP 1.67, HBA 5, HBD 3, PSA 104.31, QED 0.57
Compound (SMILES): Fc1ccc(-c2nnc(Cc3nnc(-c4ccc(F)cc4)o3)o2)cc1
InChIKey: KDUNJPRDUFMZBG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.29, ALogP 3.66, HBA 6, HBD 0, PSA 77.84, QED 0.56
Compound (SMILES): CC1CCN(c2ccc(C(=O)NCCc3ccccc3)cn2)CC1
InChIKey: SGOGXMBPRJTMNR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.29, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COCCn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: AJMBTHJIFVTTJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.34, ALogP 3.36, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12
InChIKey: SFKVLPYGFDNYCG-UHFFFAOYSA-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.8, ALogP 1, HBA 5, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): COc1cccc(OC)c1OCCCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: PFTURDGMEZZTGB-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 383.53, ALogP 4.82, HBA 4, HBD 0, PSA 30.93, QED 0.55
Compound (SMILES): CC1CN(CC(O)COC(c2ccccc2)c2ccccc2)CC(C)O1
InChIKey: SHNRXNHLXFMKGQ-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 355.48, ALogP 3.26, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): Cc1ccc(N=C(S)N2CCN(C(=O)c3ccccc3)CC2)c(C)c1
InChIKey: AUOUNAZCYPRIAZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 353.49, ALogP 3.68, HBA 2, HBD 1, PSA 35.91, QED 0.51
Compound (SMILES): COc1cccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: LZVAZNOABVZUAT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: XTBQWZZCFCOMSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.53, ALogP 1.34, HBA 8, HBD 1, PSA 130, QED 0.5