lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c(O)n1)Nc1ccccc1Cl
InChIKey: ZHEQRBISZSJIPJ-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 323.74, ALogP 1.88, HBA 5, HBD 3, PSA 104.31, QED 0.7
Compound (SMILES): CNC(C(=O)c1ccccc1)C(OC)c1ccc(C)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: ZIQNYWLNLAUQNV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.37, ALogP 3.15, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(Oc1ccc(Br)cc1)c1nnc(O)c2ccccc12
InChIKey: RKOHKJVGKXONCD-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 345.15, ALogP 3.32, HBA 5, HBD 1, PSA 72.31, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)NCCN(C)C)c(C)c3c2=O)cc1Cl
InChIKey: GGSWXNPXAQLVFV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.98, ALogP 2.66, HBA 7, HBD 2, PSA 96.33, QED 0.56
Compound (SMILES): CCCCSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1
InChIKey: LLKZSSZVXRJKIZ-NSHDSACASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.45, ALogP 4.03, HBA 6, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): CC(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1
InChIKey: LEPPRRFECIWLPX-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 272.33, ALogP 2.57, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1F)C1CCCN(C(=O)Nc2ccccc2)C1
InChIKey: MNNQEMLGJUSLDA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.41, ALogP 3.39, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1
InChIKey: OWIOCTRHHRRMGO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.48, ALogP 3.94, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc(C)cc2)cc1OC
InChIKey: ZPDHCCBLCVTLJR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.41, ALogP 3.55, HBA 6, HBD 1, PSA 49.17, QED 0.74
Compound (SMILES): CCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3
InChIKey: BDDOWKOMGCZZPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.58, ALogP 4.34, HBA 7, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): CC(OC(=O)/C=C/c1cccs1)C(=O)NC1CCCCC1C
InChIKey: XFAYCURSJBVIJG-MDZDMXLPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.44, ALogP 3.39, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Clc1ccc(-c2nc3cc[nH]cc-3n2)cc1
InChIKey: NTGSJZOMUDMWHY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 229.67, ALogP 3.23, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CCn1ccnc1CN(C)C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1
InChIKey: YWJGVROGODSQPT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.47, ALogP 3.92, HBA 6, HBD 0, PSA 73.39, QED 0.47
Compound (SMILES): O=c1cc(C(F)(F)F)oc2c1ccc1ccccc12
InChIKey: WSRQNIQNYFDCDQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.2, ALogP 3.97, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): CC(C)SCc1nc2ccccc2[nH]1
InChIKey: RQTSQMIZVOXTDU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 206.31, ALogP 3.2, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCc1cccs1
InChIKey: ISUIRPLKQTTWBY-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.45, ALogP 4.22, HBA 5, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): CCOC(=O)c1c(N)c(C#N)c2n1CCCCC2
InChIKey: GOBOLQOWNZUPJU-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 247.3, ALogP 1.85, HBA 5, HBD 1, PSA 81.04, QED 0.81
Compound (SMILES): Cc1cccc(Nc2nc(NCc3ccco3)nc(N3CCOCC3)n2)c1
InChIKey: XRIFRYRAMVQYND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.43, ALogP 2.97, HBA 8, HBD 2, PSA 88.34, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CCCC1
InChIKey: NHFBIQNBZXQNNK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.53, ALogP 4.12, HBA 5, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): CCc1ccc(C(C)NC(=O)C2CCCO2)cc1
InChIKey: CRKWRKJYTWXEFR-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 247.34, ALogP 2.61, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(=O)c1sc(NC(=O)COc2ccc([N+](=O)[O-])cc2)nc1C
InChIKey: ZGZYIJMPLSJGGC-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.34, ALogP 2.58, HBA 7, HBD 1, PSA 111.43, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)n1
InChIKey: FGMPLMUMWQGIDH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.4, ALogP 3.1, HBA 4, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): Cc1ccccc1CN1CCN(c2nc3ccccc3s2)CC1
InChIKey: OQFMIQPQTVSISB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.47, ALogP 3.93, HBA 4, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): Cc1n[nH]c2c1C(c1c(C)nn(-c3ccccc3)c1Cl)C(C#N)=C(N)O2
InChIKey: KCGMCKBTYPWZOI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.81, ALogP 3.08, HBA 6, HBD 2, PSA 105.54, QED 0.72
Compound (SMILES): CCc1ccccc1NC1Nc2cc(C)nn2S1
InChIKey: KXHKXHFBHKUADB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.37, ALogP 3.07, HBA 5, HBD 2, PSA 41.88, QED 0.89
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2scnc2C)C3c2ccc(OC)cc2)cc1
InChIKey: HGLNKNXKPDBIBR-HMMYKYKNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.6, ALogP 5.91, HBA 6, HBD 0, PSA 64.02, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2Oc2ccccc2)no1
InChIKey: KQQCGWCCZRHNLO-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 294.31, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): O=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: AONHBESCCBXPAD-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 220.23, ALogP 2.01, HBA 4, HBD 0, PSA 63.45, QED 0.44
Compound (SMILES): CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1cccs1
InChIKey: NOKIKNOQQSCNQT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.45, ALogP 2.09, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NCC2CCCO2)cc1
InChIKey: MJWOQLMTVRSCSC-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 407.54, ALogP 4.44, HBA 4, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N2CCc3ccccc32)c2ccccc2n1
InChIKey: ZMRASYUSRZLLSF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.35, ALogP 3.75, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): COc1ccc(C2OCC3(CO2)SC(=O)NC3=O)cc1
InChIKey: UNEMBQYYJFKXBW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.32, ALogP 1.46, HBA 6, HBD 1, PSA 73.86, QED 0.89
Compound (SMILES): COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)c(OC)c1OC
InChIKey: XJSLGFLEWBJOQG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.45, ALogP 3.98, HBA 6, HBD 1, PSA 74.61, QED 0.62
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])C(=O)NC1CCCCC1
InChIKey: MYBUANZGRGNVPO-SKAFZBRJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.37, ALogP 3.51, HBA 4, HBD 1, PSA 96.03, QED 0.29
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc2sc3ccccc3n12
InChIKey: PXRWSHAFLQLKGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.5, ALogP 4.01, HBA 6, HBD 0, PSA 50.5, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)cc1
InChIKey: HYFSZRKBNNHNJR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.42, ALogP 3.31, HBA 5, HBD 0, PSA 58.81, QED 0.71
Compound (SMILES): CCCCNC(C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.O=C(O)C(=O)O
InChIKey: UVRDYJOCTURBSP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 4.32, HBA 4, HBD 2, PSA 84.27, QED 0.42
Compound (SMILES): CCCSCC(=O)Nc1ncc2c(n1)-c1ccccc1CC2
InChIKey: OPJDVLLBHXIBIF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 3.32, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIKey: CUGHKAGVUCLZDU-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 410.54, ALogP 1.37, HBA 5, HBD 1, PSA 82.19, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: RVOPBSQZSJLXTE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.43, ALogP 3.55, HBA 5, HBD 2, PSA 98.22, QED 0.74
Compound (SMILES): Clc1ccc(-c2cn3c(n2)SCC3)cc1
InChIKey: RMVBKVLYENHZTQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 236.73, ALogP 3.31, HBA 3, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(C(C)C)C2
InChIKey: CCQRWHIHDOBVCL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.65, ALogP 2.91, HBA 6, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): COc1ccc(C2=NCc3nnc(C)n3-c3ccc(Cl)cc32)cc1Cl
InChIKey: XAKPHQUYGHMAGO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 373.24, ALogP 4.24, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(O)nn3)o2)cc1
InChIKey: VYSSJEARLDICBI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.35, ALogP 2.55, HBA 6, HBD 2, PSA 105.32, QED 0.76
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1
InChIKey: KKIUONNVAUJUSQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.41, ALogP 3.47, HBA 9, HBD 0, PSA 125.43, QED 0.2
Compound (SMILES): Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)Nc3ccccc32)ccc1O
InChIKey: ZEKCYPANSOJWDH-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 345.4, ALogP 4, HBA 3, HBD 3, PSA 69.56, QED 0.66
Compound (SMILES): COc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)c(OC)c1
InChIKey: BHYBBBZXBWTGMY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.33, ALogP 3.07, HBA 6, HBD 0, PSA 74.97, QED 0.51
Compound (SMILES): CCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: PMBZLDDWVQMWSC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.51, ALogP 3.02, HBA 6, HBD 0, PSA 93.89, QED 0.55
Compound (SMILES): O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1cccc(F)c1
InChIKey: LXSPAVDHJAPBII-FQEVSTJZSA-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 409.46, ALogP 3.71, HBA 3, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): Cn1cnnc1SCC(=O)c1ccc2c(c1)CCCC2
InChIKey: XNLKSMCRYJQXLQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.39, ALogP 2.67, HBA 5, HBD 0, PSA 47.78, QED 0.64
Compound (SMILES): CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)cc1
InChIKey: XIJKEYVMOYKQGK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.46, ALogP 3.66, HBA 3, HBD 1, PSA 36.86, QED 0.87
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12
InChIKey: HPWYLAMWKCTXEA-SFHVURJKSA-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 = 47004 nM (pChEMBL 4.329999923706055)
Descriptors: MW 437.93, ALogP 2.64, HBA 5, HBD 1, PSA 83.94, QED 0.68
Compound (SMILES): Cc1cc(OCCN2CCCC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: UYQAXJRKVMCEDP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.3, ALogP 2.38, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C(=O)N2CCCCC2)CC1
InChIKey: KNDCNCNVIJITGJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 349.86, ALogP 2.31, HBA 3, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CSc1nc(SCC(N)=O)c2c3c(sc2n1)CN(C)CC3
InChIKey: LEHILYXPEHRELT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.5, ALogP 1.98, HBA 7, HBD 1, PSA 72.11, QED 0.52
Compound (SMILES): CCCCc1nc2sc3c(SCCN(C)C)ncnc3c2c2c1CCC2
InChIKey: QSWCNAHQOVQMEL-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 386.59, ALogP 4.72, HBA 6, HBD 0, PSA 41.91, QED 0.43
Compound (SMILES): CC(C)(C)CC(=O)NC(=S)NCc1ccco1
InChIKey: GREHRVKMZNBGMN-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 254.35, ALogP 2.21, HBA 3, HBD 2, PSA 54.27, QED 0.81
Compound (SMILES): CCn1c(C(O)c2ccc(C)cc2)nc2ccccc21
InChIKey: QJVOGBUHWOKTKA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 266.34, ALogP 3.45, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)ccc1F
InChIKey: AVDFCHGQOBJHBY-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 334.37, ALogP 2.29, HBA 4, HBD 0, PSA 58.97, QED 0.86
Compound (SMILES): CCN1CCN(C(c2cccs2)C(C)NC(=O)NC2CCCCC2)CC1
InChIKey: ILXLZAREDACBMD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.59, ALogP 3.45, HBA 4, HBD 2, PSA 47.61, QED 0.8
Compound (SMILES): Cc1ccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)cc1
InChIKey: QPJHWTOCZTWCQT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 4.27, HBA 5, HBD 1, PSA 69.29, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.OC(CNC1CCCc2ccccc21)COc1c(Cl)cccc1Cl
InChIKey: CMJYHUNEBGWOAW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 8843 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.29, ALogP 4.4, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): Cc1nn(CC(C)C)c(=S)[nH]c1=O
InChIKey: UYCLEXSXNBFAKE-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 199.28, ALogP 1.27, HBA 4, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): O=C(NCCc1ccccc1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: CZROYNGJQGWLJS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.85, ALogP 2.6, HBA 7, HBD 2, PSA 105.82, QED 0.51
Compound (SMILES): CCNS(=O)(=O)c1ccc(Br)c(OC)c1
InChIKey: KFQNHZZYKIJNKM-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 294.17, ALogP 1.76, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1
InChIKey: KFXBEFOIUWYBHB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.61, ALogP 4.22, HBA 6, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1OCc1nc2ccccc2s1
InChIKey: QRPFZVXJPNUUIX-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 284.34, ALogP 2.97, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): S=C(NCc1ccco1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: NAUNIWOZOCONJY-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 341.44, ALogP 3.67, HBA 4, HBD 1, PSA 54.44, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2C)c1
InChIKey: JXLKAGCOCUNCFZ-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 378.46, ALogP 3.82, HBA 6, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12
InChIKey: YBCNXCRZPWQOBR-MIPFZEOLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCOc1ccc(OC)cc1-c1ccc(C(=O)Nc2c(C)cccc2CC)o1
InChIKey: SYJYKSURZQKSHD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 2 (S1P2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.46, ALogP 5.48, HBA 4, HBD 1, PSA 60.7, QED 0.59
Compound (SMILES): COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCC3CCO)cc2)CC1
InChIKey: LBRKZRZAAUEENG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.53, ALogP 2.47, HBA 5, HBD 1, PSA 79.31, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: UNKMZKKOBVMCDR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 4.1, HBA 3, HBD 2, PSA 71.34, QED 0.71
Compound (SMILES): Oc1c(C(c2ccc(F)cc2)N2CCc3ccccc3C2)sc2ncnn12
InChIKey: BFRCUVAYFFBWKT-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 380.45, ALogP 3.78, HBA 6, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC
InChIKey: FPVIIGUVSYHBAD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.53, ALogP 4.12, HBA 7, HBD 1, PSA 74.71, QED 0.52
Compound (SMILES): c1ccc(-c2nnsc2Sc2ccccn2)cc1
InChIKey: ZVHKVSRHUXMCAI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.37, ALogP 3.75, HBA 5, HBD 0, PSA 38.67, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2N)no1
InChIKey: XOFAXSIQPBLFCY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.4, ALogP 1.75, HBA 9, HBD 2, PSA 111.86, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)cc1
InChIKey: FBYDDSQSTCBIST-HKWRFOASSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells. (Class of assay: confirmatory) [Related pubchem assays: 2079, 2058 ]
Measurement: IC50 = 21410 nM (pChEMBL 4.670000076293945)
Descriptors: MW 468.6, ALogP 4.79, HBA 6, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): NCCCN(Cc1ccccc1)c1ccc(Br)cn1
InChIKey: BZLBQHIXQZIFJP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 72935.3 nM (pChEMBL 4.139999866485596)
Descriptors: MW 320.23, ALogP 3.2, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): C=C(NNc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1ccc(N2CCOCC2)cc1
InChIKey: NPNJKNFLGWMLPM-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 443.72, ALogP 4.16, HBA 6, HBD 3, PSA 86.72, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ncnc3c2oc2ccccc23)cc1OC
InChIKey: WRWVKKPHFOXJST-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 423.49, ALogP 3.84, HBA 7, HBD 1, PSA 86.48, QED 0.34
Compound (SMILES): CC[N+](CC)(CC)COc1ccc(/C=C/c2ccccc2)cc1
InChIKey: QXMGSJSQHWXUQG-OUKQBFOZSA-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 = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 310.46, ALogP 5.07, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): O=S(=O)(N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1)C(F)(F)F
InChIKey: PLDFCTOATCNDSV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 40078.6 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.46, ALogP 3.33, HBA 6, HBD 0, PSA 66.4, QED 0.64
Compound (SMILES): O=C(CSc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: DEDXZLAUUPHUHS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 9115 nM (pChEMBL 5.039999961853027)
Descriptors: MW 349.48, ALogP 5.61, HBA 3, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): O=S(=O)(c1cnc2ccccc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: ZMSAGRRYPBOOMP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 897.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.61, ALogP 4.42, HBA 7, HBD 0, PSA 79.29, QED 0.37
Compound (SMILES): CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
InChIKey: LKFJLAXQZJYNCN-VKZQLAQSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 643.83, ALogP 4.28, HBA 5, HBD 2, PSA 115.05, QED 0.4
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(NC(=O)CC(C)C)cc3n2)cc1
InChIKey: SZPGBISEGCWQJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.41, ALogP 3.72, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)c1
InChIKey: VREBOAHUOHPHMW-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 319.39, ALogP 2.59, HBA 3, HBD 3, PSA 101.29, QED 0.81