lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC[C@@]2(CO)COC(c3ccccc3O)C1C2
InChIKey: XQPYFQDHBGUIBQ-AVVWSFFYSA-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 260.33, ALogP 2.8, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F.Cl
InChIKey: RITDDNZDVXMLNW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.41, ALogP 3.97, HBA 8, HBD 1, PSA 74.09, QED 0.32
Compound (SMILES): O=CN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIKey: TYLOIXLQVUJDOS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.46, ALogP 2.94, HBA 5, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(CCCC(=O)NCCc3ccccc3)no2)cc1
InChIKey: MDMLHAJSFBQEEA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.45, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.62
Compound (SMILES): NC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIKey: AXRATJCFIRMDMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.36, ALogP 1.73, HBA 6, HBD 2, PSA 80.36, QED 0.67
Compound (SMILES): Nc1cc(Nc2ccccc2)c2nonc2c1[N+](=O)[O-]
InChIKey: NCUGRABFFNHPIF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.24, ALogP 2.46, HBA 7, HBD 2, PSA 120.11, QED 0.43
Compound (SMILES): COc1ccc(OC)c(CCNc2nc3ccccc3c3nc(-c4cccnc4)nn23)c1
InChIKey: QFUTXQHSYMXCDH-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 426.48, ALogP 4.01, HBA 8, HBD 1, PSA 86.46, QED 0.42
Compound (SMILES): CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIKey: WFNOHKYMHSJTSM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.65, ALogP 3.78, HBA 4, HBD 1, PSA 67.76, QED 0.77
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: CFVNVLRHAKDKAW-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 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(NC2CC(=O)N(CCc3ccc(OC)cc3)C2=O)cc1
InChIKey: FRRFLGJTMMANGA-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 395.5, ALogP 3.32, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)cc1OC
InChIKey: RZWSFOOIESDEIA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.47, ALogP 1.55, HBA 9, HBD 1, PSA 113.16, QED 0.4
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1
InChIKey: TUPHQQKAGVDVBX-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 471.56, ALogP 5.42, HBA 4, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: ISZIQNUORBGCJI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.52, ALogP 3.11, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cccs2)cc1
InChIKey: UIPKGYJCFIYFAO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.47, ALogP 4.61, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc3n(c(=O)c12)CCC3
InChIKey: GATOOAFUELABBW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 409.39, ALogP 3.86, HBA 6, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1
InChIKey: BBVMRYLCSDWAKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.42, ALogP 3.87, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): Cl.O=S(=O)(CCc1ccncc1)c1ccc(Cl)cc1
InChIKey: ATTQSYYNLMSSJL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 281.76, ALogP 2.75, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): CCOC(=O)c1c(NC(=O)CNC2CCCc3ccccc32)sc(C(N)=O)c1C
InChIKey: UPSNFRPKQDUYOE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.52, ALogP 2.94, HBA 6, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CC(O)COc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIKey: IUFSXUHCBYGAFM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 465.53, ALogP 1.74, HBA 8, HBD 1, PSA 122.45, QED 0.42
Compound (SMILES): CCN=C(S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIKey: AZYPOVQOJDZVFD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.47, ALogP 3.41, HBA 4, HBD 1, PSA 46.95, QED 0.47
Compound (SMILES): Cc1c(C(=O)N(C)C2CCCCC2)sc2nc3ccc(N)cc3n12
InChIKey: KCBXOMYXOBVLED-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.47, ALogP 3.84, HBA 5, HBD 1, PSA 63.63, QED 0.72
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1c2nc(-c3ccco3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIKey: WGKLIVMJIAKZEE-UXHICEINSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.52, ALogP 5.32, HBA 7, HBD 0, PSA 107.3, QED 0.39
Compound (SMILES): COc1cccc(CN2CC(C(=O)NC3(c4ccccc4)CC3)CCC2=O)c1
InChIKey: SGFPGWPAYJQUNQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.47, ALogP 3.24, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C/C=C/Nc2ccccc2)C1=O
InChIKey: CLXRCDAPFXURLT-LZHOECQMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.37, ALogP 3.13, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): [N-]=[N+]=Nc1ccc([As](=O)(O)O)cc1
InChIKey: ABBAHMOUCAIMOQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.05
Compound (SMILES): Clc1cccc(Oc2ncc(CN3CCOCC3)s2)c1
InChIKey: XIIPFTFZMIYQTP-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 310.81, ALogP 3.42, HBA 5, HBD 0, PSA 34.59, QED 0.87
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1)c1ccccc1
InChIKey: NTFOXMXPNSAVKU-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 488.63, ALogP 6.06, HBA 4, HBD 1, PSA 66.48, QED 0.33
Compound (SMILES): CCN1C(=O)CC(N2CCN(c3ccc(C(=O)c4ccccc4)cc3)CC2)C1=O
InChIKey: VBHCAJQVUCHGDA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.47, ALogP 2.19, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC(C)(C)c1ccccc1N=C(S)NC1CCCC1
InChIKey: KFZCQMNYMHQNHK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.45, ALogP 4.43, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CCCCNC(=O)c1nn2cc(Br)cnc2c1Br
InChIKey: HIZFJNRXCAZKQD-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 376.05, ALogP 2.78, HBA 4, HBD 1, PSA 59.29, QED 0.84
Compound (SMILES): Cc1ccn2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: IHDRPSJZGNLXDA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.42, ALogP 1.9, HBA 8, HBD 1, PSA 94.82, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)c([N+](=O)[O-])c1
InChIKey: YZDFDQNOUWVLBX-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 381.42, ALogP 3.99, HBA 7, HBD 1, PSA 113.85, QED 0.51
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: WMZGGPQGBNBMDT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 4.1, HBA 5, HBD 1, PSA 75.02, QED 0.7
Compound (SMILES): O.c1ccc(-c2cc(-c3nc4ccccc4[nH]3)c3ccccc3n2)cc1
InChIKey: NDLIEEWHJXGEQV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 321.38, ALogP 5.45, HBA 2, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)CSc1nccn1Cc1ccc(F)cc1
InChIKey: BJBPLYZBRSDQTN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.81, HBA 5, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(O)nc2c1
InChIKey: RNLYOKCIRKOIJL-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 494.91, ALogP 1.74, HBA 8, HBD 3, PSA 150.92, QED 0.44
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: OJCKCWMHUKZUPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 2.3, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccco1)CCCCC2
InChIKey: UUSRACGROVEGPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 253.3, ALogP 3.06, HBA 4, HBD 1, PSA 75.84, QED 0.79
Compound (SMILES): CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: RKACWLNHYFRLHC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 409.49, ALogP 1.38, HBA 6, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)N/C(=C\c1ccccc1)C(=O)NCc1ccco1
InChIKey: YMNQKXDPCRDEBM-RGEXLXHISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.41, ALogP 3.38, HBA 4, HBD 2, PSA 80.57, QED 0.62
Compound (SMILES): Cc1cc2c(OCC(O)CNC3CCCCC3)cccc2[nH]1
InChIKey: JLQCGZCRAKDWET-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 302.42, ALogP 3.14, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: JDAPIOVVXOAJOM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 742.64, ALogP 2.7, HBA 18, HBD 0, PSA 232.77, QED 0.16
Compound (SMILES): CCN(CC)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)cc2)cc1
InChIKey: HDUFHTJUNHJPAA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.55, ALogP 5.94, HBA 2, HBD 1, PSA 39.34, QED 0.42
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2c[nH]c(C(=O)OC)c2)cc1
InChIKey: GFISMNUZBFWPJU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.39, ALogP 2.03, HBA 5, HBD 1, PSA 88.7, QED 0.81
Compound (SMILES): CCOC(=O)c1nc(N)sc1C(=O)OCC
InChIKey: WYTAFFGWAKJBTC-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 244.27, ALogP 1.08, HBA 7, HBD 1, PSA 91.51, QED 0.8
Compound (SMILES): Cc1cccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)n2)c1
InChIKey: KRLPSSPQAIKXNJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.52, ALogP 4.71, HBA 5, HBD 0, PSA 76.3, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: YDWFQKUSPZKUPI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.37, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): C/C=C(\C)C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O
InChIKey: JRAMBTCGYQLSIV-YTJNFCNOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.46, ALogP 1.95, HBA 5, HBD 2, PSA 114.09, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)C2CCCC2)c1
InChIKey: UKLIDCZVVSZTGM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 203.28, ALogP 3.12, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C1Nc2cc3c(cc2Sc2ccccc21)OCCO3
InChIKey: XWPOHGOOAAULEE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.32, ALogP 3.17, HBA 4, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): Cn1cccc1C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIKey: YFZLEIOJJYDKRI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.63, ALogP 3.87, HBA 2, HBD 1, PSA 34.03, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCN3CCCCCC3)c(O)c2c1
InChIKey: JGLNVYZABVCVBP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.59, ALogP 2.58, HBA 6, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(O)cc1)N(c1nc(C)c(C)s1)C3=O
InChIKey: GYORGXFHFVLYJT-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 418.47, ALogP 4.63, HBA 6, HBD 1, PSA 83.64, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccccc1
InChIKey: VIZUXHWYDJXQLK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 330.41, ALogP 2.9, HBA 5, HBD 0, PSA 58.97, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2C
InChIKey: UTRZLPJCDLJLJQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 2.52, HBA 6, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): Nc1ccccc1-c1nnc(-c2ccc(-c3ccccc3)cc2)o1
InChIKey: UNRCKELZEFURKT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.36, ALogP 4.65, HBA 4, HBD 1, PSA 64.94, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc3ccccn3n2)c1
InChIKey: GJBRXXFRLLRRDJ-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 265.32, ALogP 3.2, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): N#CC1=C(S)N(c2ccc(F)cc2)C(c2cccs2)NC1=O
InChIKey: UFUGIGWDNIDTBB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.4, ALogP 3.19, HBA 5, HBD 2, PSA 56.13, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1S(=O)(=O)N(C)C
InChIKey: YQDUKHKRFCFSOF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 487.65, ALogP 3.72, HBA 7, HBD 1, PSA 95.5, QED 0.59
Compound (SMILES): Oc1nc(/C=C/c2ccccn2)nc2ccccc12
InChIKey: QDWRWTXJVHLZQC-CMDGGOBGSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.27, ALogP 2.9, HBA 4, HBD 1, PSA 58.9, QED 0.76
Compound (SMILES): CC(=O)Nc1ccccc1-c1nc2ccccc2n(CC(=O)Nc2cccc(C)c2C)c1=O
InChIKey: YOLWOSGAPULBOK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.5, ALogP 4.28, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccccc1SC(F)(F)F
InChIKey: PIDUNTNZZJUVNJ-AATRIKPKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.25, ALogP 2.88, HBA 3, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=C/c3cc[n+](C)cc3)c2c1.[I-]
InChIKey: YKOSSXUIKLPQDO-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.36, ALogP 3.78, HBA 0, HBD 1, PSA 19.67, QED 0.68
Compound (SMILES): COCc1cc(=O)oc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc12
InChIKey: OBEUUKBLPWLARH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.4, ALogP 3.05, HBA 5, HBD 1, PSA 85.61, QED 0.71
Compound (SMILES): CC(C)(C)CC(=O)O/N=C(\N)c1ccccn1
InChIKey: SYYARHZLNPPQMA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 235.29, ALogP 1.68, HBA 4, HBD 1, PSA 77.57, QED 0.37
Compound (SMILES): O=C(CSc1nccc(O)n1)Nc1ccc2c(c1)OCCO2
InChIKey: SSXZEZYUWSPWPE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.34, ALogP 1.68, HBA 7, HBD 2, PSA 93.57, QED 0.65
Compound (SMILES): O=C(OCCCC(=O)N1CCOCC1)c1ccccc1
InChIKey: ZVJNULARXXRCCS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 277.32, ALogP 1.48, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCCCC2C)C1
InChIKey: ZSULKJWFWFQWJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.54, ALogP 1.43, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2ccc(C)cc2)CC1
InChIKey: QXVOMKZKRFFDAG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.49, ALogP 3.53, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CN(CC(=O)OCC(=O)NC(=O)c1cccn1C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FUJBHNHZYCWDEN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 427.87, ALogP 0.8, HBA 7, HBD 1, PSA 114.78, QED 0.65
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NC(C)Cn3cncn3)no2)c(Cl)c1
InChIKey: XGURBZXMKTWKCL-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 391.82, ALogP 2.33, HBA 8, HBD 1, PSA 104.3, QED 0.63
Compound (SMILES): Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: YVOZBVRXELKJNJ-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 492.05, ALogP 4.65, HBA 6, HBD 0, PSA 54.26, QED 0.37
Compound (SMILES): COc1nc(C)ccc1-c1noc(-c2cccs2)n1
InChIKey: QXVOJQRXLVOULE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.32, ALogP 3.18, HBA 6, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1
InChIKey: IYTDIHBYTAIGOJ-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 431.9, ALogP 4.79, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): COc1cc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc(OC)c1OC
InChIKey: FWMZIACNMHIHCG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 462.41, ALogP 1.19, HBA 11, HBD 4, PSA 169.03, QED 0.38
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1
InChIKey: GMWSTABFRAUBSA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.5, ALogP 5.15, HBA 3, HBD 2, PSA 74.85, QED 0.49
Compound (SMILES): COc1cc(C(=O)Nc2ccc(C)cc2)c(-n2cnnn2)cc1OC
InChIKey: RQOJOMANVBHEAZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.36, ALogP 2.24, HBA 7, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): Cc1ccc(C(CCNC(C)c2cccs2)c2ccco2)cc1
InChIKey: JFDCWISCXVUYIG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 325.48, ALogP 5.52, HBA 3, HBD 1, PSA 25.17, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)o1
InChIKey: JCYUNAVFTKCEEO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.41, ALogP 1.73, HBA 5, HBD 2, PSA 93.34, QED 0.66
Compound (SMILES): Cc1cccc(Cn2c(-c3cccs3)nc3ccccc32)c1
InChIKey: XQCXRUNMZXRZBK-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 304.42, ALogP 5.12, HBA 3, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CC1(C(=O)NCCN2CCOCC2)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIKey: HUQOYUIXGJHFGX-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.55, ALogP 2.61, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCOc1ccc(CSC(=N)N)cc1[N+](=O)[O-].Cl
InChIKey: FVVJLPABEVIZDT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.3, ALogP 2.12, HBA 5, HBD 2, PSA 102.24, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNCc2cccnc2)c(F)c1
InChIKey: XXWNTZKVFBIPSO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.45, ALogP 4.37, HBA 5, HBD 1, PSA 51.97, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1C
InChIKey: WQBIMXGXVSPHNZ-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 360.46, ALogP 3.57, HBA 5, HBD 1, PSA 76.13, QED 0.77
Compound (SMILES): CCOC(=O)C1Oc2ccccc2C(c2ccccc2)=C1C(C)=O
InChIKey: AZGDZDNIMNQHPF-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 322.36, ALogP 3.4, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1
InChIKey: ZXQVEMKWURAWID-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.57, ALogP 2.88, HBA 6, HBD 0, PSA 75.09, QED 0.72
Compound (SMILES): CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: RDYAGBNKOBUIKB-OAHLLOKOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.42, ALogP 1.97, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): O=C(O)[C@@H]1[C@@H](C(=O)NCc2ccncc2)[C@@H]2C=C[C@@H]1O2
InChIKey: NJOCHFDYBDTNNY-BJDJZHNGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.28, ALogP 0.35, HBA 4, HBD 2, PSA 88.52, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1-n1cnnn1
InChIKey: JZRGUVZTJVVCOK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.46, ALogP 1.62, HBA 7, HBD 0, PSA 84.22, QED 0.66
Compound (SMILES): Cc1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIKey: HNDVHEHIAOOUOD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.45, ALogP 3.51, HBA 2, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: CHDCBILKDYWOOU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.43, ALogP 4.02, HBA 6, HBD 1, PSA 92.87, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)CC1
InChIKey: PFRHSBRCOGMZQH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 542.66, ALogP 2.19, HBA 7, HBD 0, PSA 99.7, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: QZVYRLXSFHQMEE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.46, ALogP 3.71, HBA 3, HBD 0, PSA 36.44, QED 0.71