lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NC(C)Cc3cccnc3)no2)cc1C
InChIKey: ILNRIWOUUIGJAN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.43, ALogP 3.63, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIKey: YHELSHISKYMUTG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.41, ALogP 1.45, HBA 9, HBD 0, PSA 107.75, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIKey: SRJRLPJRYLQFSP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.45, ALogP 2.72, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCc1cc(O)nc(SC/C=C/c2ccccc2)n1
InChIKey: KHENRKMKUYDQMM-RMKNXTFCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.37, ALogP 3.55, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)C(C)C
InChIKey: BJFHJBPTHRYIRT-QFIPXVFZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.53, ALogP 3.05, HBA 6, HBD 1, PSA 80.76, QED 0.66
Compound (SMILES): CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)cc1
InChIKey: SDAZHQMQBXWBQQ-NDENLUEZSA-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 480.55, ALogP 2.69, HBA 7, HBD 1, PSA 108.91, QED 0.58
Compound (SMILES): O=C(CCCCl)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: RUQLEVSQAXYZJC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.86, ALogP 2.36, HBA 4, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cnc(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
InChIKey: QZVKUAAJJZJCHR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.27, ALogP 4.52, HBA 4, HBD 0, PSA 59.92, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCC(C)C4)CC2
InChIKey: BKWQTARJNMLXOC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 494.66, ALogP 4.23, HBA 8, HBD 0, PSA 59.95, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)C(C)Sc2ccccc2)cc1
InChIKey: KXQRCKMGWMGGKC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.46, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: VDNOIZPAAWXIPN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.3, ALogP 2.91, HBA 5, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)NCCc3ccccc3)nc2n1
InChIKey: QYMBDYGMODPICV-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 368.46, ALogP 2.8, HBA 6, HBD 2, PSA 88, QED 0.51
Compound (SMILES): CC(=O)c1cccc(CN2CCN(C(C)C)C(CCO)C2)c1
InChIKey: JHBCYAABJGJFIK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.43, ALogP 2.17, HBA 4, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIKey: GVCFPKWXUSEBRD-PKNBQFBNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.74, ALogP 3.78, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cc(OCC(=O)N(C)C2CCCCC2)cc(C)c1Cl
InChIKey: UKQGYHOLIRSPTK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.84, ALogP 4.13, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: WFVAMCNYBITPBJ-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 280.28, ALogP 3.39, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIKey: FTDYXFIYFSZXIR-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 331.38, ALogP 4.13, HBA 5, HBD 0, PSA 53.08, QED 0.55
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2ccc(C)cn2)c2ccccc21
InChIKey: MAJKLHMTAPVCPZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 337.38, ALogP 2.74, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1n[nH]c(SC)n1)C2=O
InChIKey: OJWLXSBLBHTNCD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.33, ALogP 1.34, HBA 7, HBD 1, PSA 97.41, QED 0.67
Compound (SMILES): CCN(CC)C(=O)N1CCC(NC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: ZTFXTEYNNFNGRJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.51, ALogP 3.64, HBA 2, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): CCCCn1c(CCCNC(=O)CC)nc2ccccc21
InChIKey: NHYVWJQVOABIKO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.41, ALogP 3.3, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CCN(CC1COc2ccccc2O1)C(S)=Nc1ccc(F)cc1
InChIKey: PUVRDNDTIPMURD-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 346.43, ALogP 3.9, HBA 3, HBD 1, PSA 34.06, QED 0.52
Compound (SMILES): c1cnc2c(C3NCCc4c3[nH]c3ccccc43)cccc2c1
InChIKey: MFLKAHOBCOBBJX-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 299.38, ALogP 3.95, HBA 2, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: MHTZRJHAAWIGTJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.41, ALogP 4.5, HBA 4, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1Cc2ccccc2CN1S(C)(=O)=O
InChIKey: HIQJRAAHMFWLHC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.88, ALogP 2.67, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NCCCn1ccnc1
InChIKey: ZGXQOUMVCAFWMP-QPJJXVBHSA-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 463.59, ALogP 1, HBA 7, HBD 2, PSA 105.56, QED 0.34
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)NCC(C)c2ccccc2)no1
InChIKey: GKKWAUXHACXTHW-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 400.86, ALogP 4.45, HBA 5, HBD 1, PSA 73.59, QED 0.6
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIKey: ITAHKLCZQWHDIN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.54, ALogP 4.58, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CC1Cn2c(nnc2-c2cccc(Cl)c2)S1
InChIKey: RJCOOBCVRGCHHP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.74, ALogP 3.09, HBA 4, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): Fc1ccc(CNCCc2ccc3c(c2)OCO3)cc1
InChIKey: SGBUUAUWRKRCBM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 273.31, ALogP 2.89, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CC(=O)NCCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIKey: MBNZGOKIVHUUKS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.88, ALogP 3.5, HBA 3, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)c2coc3ccc(OCC(=O)O)cc23)cc1
InChIKey: LJKJPOGCAPVQOX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.31, ALogP 3.44, HBA 4, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): COc1cccc(-c2noc(-c3cccnc3)n2)c1
InChIKey: DDVVNKRYLQKSGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): CN(C)c1nc(N(C)C)n(Cc2c(Cl)cccc2Cl)n1
InChIKey: MNFWBQYRRNZSCT-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 314.22, ALogP 2.77, HBA 5, HBD 0, PSA 37.19, QED 0.87
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1nnc(O)nc1O)c1ccccc1
InChIKey: JVNSIHPIKIEJFI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.83, ALogP 4.43, HBA 7, HBD 3, PSA 108.23, QED 0.49
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIKey: LTVPEZWLQBSVDJ-QNGOZBTKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.56, ALogP 4.01, HBA 6, HBD 1, PSA 84.3, QED 0.54
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CN1CCOCC1
InChIKey: RLXUYDVKRCTESJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.44, ALogP 2.17, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CCc1ccccc1N(C(C)=O)c1nc(CN=C=S)cs1
InChIKey: CGBJJLHAVPJANM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 14481.58 nM (pChEMBL 4.840000152587891)
Descriptors: MW 317.44, ALogP 3.99, HBA 5, HBD 0, PSA 45.56, QED 0.62
Compound (SMILES): COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccs2)cc1OC
InChIKey: LCMCPUUPCCIYQY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.49, ALogP 4.18, HBA 7, HBD 1, PSA 89.21, QED 0.53
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-]
InChIKey: ZKBOLWPLWXUMBX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.29, ALogP 1.78, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(Br)c1
InChIKey: DVZNOZMXZIFJAE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.27, ALogP 5.19, HBA 4, HBD 1, PSA 59.61, QED 0.72
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(C(=O)c3ccc4c(c3)no[n+]4[O-])C2)cc1
InChIKey: XOIRXLXVGQLJTF-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 397.46, ALogP 2.92, HBA 6, HBD 0, PSA 90.35, QED 0.38
Compound (SMILES): O=C(O)Cn1c(CCS(=O)(=O)c2ccc(Br)cc2)nc2ccccc21
InChIKey: CEDFRQLWCLSYOS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.29, ALogP 2.9, HBA 5, HBD 1, PSA 89.26, QED 0.66
Compound (SMILES): COc1ccc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc12
InChIKey: BGMUZNANPQUDEH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.24, ALogP 3.36, HBA 5, HBD 1, PSA 81.16, QED 0.86
Compound (SMILES): CC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/C=C/c1ccccc1
InChIKey: ZZWOAXDCWGEIOA-GMBJZDHWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.43, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCCCNC(=O)c1onc(CCl)c1C(=O)OC
InChIKey: RVIQBCUXRRYYDL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.7, ALogP 1.73, HBA 5, HBD 1, PSA 81.43, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)OCc1ccc(Br)cc1
InChIKey: GOBXYJUGHUZZOX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.25, ALogP 3.92, HBA 4, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): Nc1cccc(C(=O)OCC(=O)c2ccccc2)c1
InChIKey: UTIDKUVFKVXYLT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.27, ALogP 2.31, HBA 4, HBD 1, PSA 69.39, QED 0.52
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc2nc(C)sc2c1
InChIKey: QPUOYSQVYZOVBR-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 312.39, ALogP 3.79, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CC/C(NN1CCCCCC1)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: SKFKYMHLTYHXGV-WUKNDPDISA-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 370.45, ALogP 2.62, HBA 5, HBD 2, PSA 81.75, QED 0.63
Compound (SMILES): c1ccc(-n2c(Cc3cn4ccsc4n3)nnc2N2CCOCC2)cc1
InChIKey: UGNOLUWFVBYSOO-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.45, ALogP 2.4, HBA 8, HBD 0, PSA 60.48, QED 0.56
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21
InChIKey: WQBGVGJEACUHBT-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 299.37, ALogP 2.06, HBA 4, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): CC1CCC(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: HVWWMTMXVBFEMB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.5, ALogP 2.71, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1[nH]c2nc(S)nc-2cc1Br
InChIKey: SYOILFGOWAYSAP-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 244.12, ALogP 2.27, HBA 3, HBD 2, PSA 41.57, QED 0.7
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: YZSYSQMJBMTMLP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.99, ALogP 2.32, HBA 5, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): CCOC(=O)c1cnn(-c2cc(Oc3ccccc3C)ncn2)c1N
InChIKey: UDASBPUECOVIPR-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 339.36, ALogP 2.52, HBA 8, HBD 1, PSA 105.15, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCCCC2)nc2c(C)cccn12
InChIKey: OZZNNMMKDSUWNC-INIZCTEOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.48, ALogP 2.41, HBA 6, HBD 0, PSA 67.15, QED 0.76
Compound (SMILES): COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccco3)sc1C2
InChIKey: YATNJMZAZQUNKS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.25, ALogP 4.33, HBA 5, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): O=C(NN=C1CCCCCC1)c1c[nH]c2ccccc12
InChIKey: FRMWKXKDVPRZIZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 269.35, ALogP 3.61, HBA 2, HBD 2, PSA 57.25, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1n[nH]c(-c3ccco3)n1)C2=O
InChIKey: ILVLTOZUNXBJDT-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 324.25, ALogP 1.56, HBA 6, HBD 2, PSA 129.39, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCCN(c2nc3ccsc3c(=O)s2)C1
InChIKey: ZXIBQKXTTRUFAT-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 419.96, ALogP 3.9, HBA 6, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): CC1(C)CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIKey: RHBZJKSXRYFQPC-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.67, ALogP 5.73, HBA 2, HBD 0, PSA 9.49, QED 0.56
Compound (SMILES): CC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1
InChIKey: ROWFXHWNRMIFKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.38, ALogP 3.16, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=C(S)N1CCN(c2cccc(C)c2C)CC1
InChIKey: SNIFGLLGQWNISA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.61, ALogP 4.71, HBA 5, HBD 2, PSA 70.16, QED 0.25
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1CCCO
InChIKey: HYQCLXGGBQVKGT-MDZDMXLPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.26, ALogP 3.71, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(S(N)(=O)=O)cc2)C(=O)C1
InChIKey: SZXKNXGDFIZKAJ-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 310.33, ALogP 0.52, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1
InChIKey: IDOPQIYBWXTYON-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 337.42, ALogP 3.31, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): Cc1cc(SCCC(=O)O)nc2c(C)cccc12
InChIKey: UKJHYMDKFLEBCX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.35, ALogP 3.42, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: KDVXARNLCCWYDE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.41, ALogP 2.84, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F
InChIKey: RUAYTROQZNAXAP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12744 nM (pChEMBL 4.894999980926514)
Descriptors: MW 457.46, ALogP -0.17, HBA 7, HBD 2, PSA 122.63, QED 0.42
Compound (SMILES): CC1(C)Cc2nc3sc4c(N5CCCC5)nnnc4c3cc2CO1
InChIKey: BMDITWKJGXPYBE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.44, ALogP 3.09, HBA 7, HBD 0, PSA 64.03, QED 0.68
Compound (SMILES): C/C(NCC1CCCO1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: VEDPHCVXJAYFNP-SDNWHVSQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.4, ALogP 1.44, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1
InChIKey: WASWTIOEXMNZOY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.47, ALogP 2.09, HBA 8, HBD 1, PSA 123.86, QED 0.76
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1
InChIKey: AVUDCJNGPFWOHR-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 413.35, ALogP 2.74, HBA 4, HBD 2, PSA 78.67, QED 0.78
Compound (SMILES): CCOP(=O)(c1ccccc1)c1nc(-c2ccccc2C)oc1N1CCCCC1
InChIKey: ICZRLNDEQSDKSO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.45, ALogP 4.91, HBA 5, HBD 0, PSA 55.57, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)cc1
InChIKey: JSRCXMBWAFYVQG-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 341.48, ALogP 3.99, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): CCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIKey: VCYUQBBWVZLXJB-JDFBDMERSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.59, ALogP 6.1, HBA 3, HBD 0, PSA 54.45, QED 0.42
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1nccnc1C(=O)O
InChIKey: VFVLHYPBYRQZJW-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 470.21, ALogP 3.61, HBA 6, HBD 2, PSA 110, QED 0.6
Compound (SMILES): CCCCNC(=O)Nc1c(C(=O)OCC)[nH]c2ccccc12
InChIKey: ZQRFADTZWMGVKK-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 303.36, ALogP 3.27, HBA 3, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl
InChIKey: XQTLDIFVVHJORV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.89, ALogP 4.21, HBA 2, HBD 0, PSA 43.14, QED 0.43
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)cc2NC1=O
InChIKey: JWVHHBNRCGVOOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.62, ALogP 3.18, HBA 5, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4cc(C)cc(C)c4)nc3C2)cc1
InChIKey: BKTNVMWBVAWCPV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.46, ALogP 4.76, HBA 5, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CCCn1c(C)cc(-c2csc(N)n2)c1C.Cl
InChIKey: ZOLBKOGTMIRWAV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 235.36, ALogP 3.22, HBA 4, HBD 1, PSA 43.84, QED 0.89
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)c1ccc(Cl)cc1Cl
InChIKey: INBQXABDFURICG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.22, ALogP 3.83, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1
InChIKey: VEYUTGFIBSSMPK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.49, ALogP 0.52, HBA 9, HBD 3, PSA 147.74, QED 0.44
Compound (SMILES): O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1
InChIKey: XEQLEJOYFXRZGE-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 432.93, ALogP 2.98, HBA 5, HBD 0, PSA 68.61, QED 0.62
Compound (SMILES): CCOC(=O)c1ccccc1NN=C(C(C)=O)C(C)=O
InChIKey: COVXYUCJMFXEAC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.29, ALogP 1.81, HBA 6, HBD 1, PSA 84.83, QED 0.37
Compound (SMILES): Cc1ccc(Cn2nc(C)cc2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SMYCVOZVZYQMFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.83, ALogP 4.45, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): O=C(O)c1cc(NC(=O)C2CCCO2)cc(C(=O)O)c1
InChIKey: MJGDXLIJSQNJGW-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 279.25, ALogP 1.2, HBA 4, HBD 3, PSA 112.93, QED 0.76
Compound (SMILES): Nc1nnc(SCCCC(=O)c2ccc(F)cc2)s1
InChIKey: QGSKGADIXYMPCP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.38, ALogP 3.01, HBA 6, HBD 1, PSA 68.87, QED 0.5
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2cccs2)cc1
InChIKey: CRDYTUQMSXFCOJ-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 547.72, ALogP 4.14, HBA 6, HBD 1, PSA 103.86, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccccc2C)cc1
InChIKey: GFYNHHDMZOXWLM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.45, ALogP 2.34, HBA 5, HBD 3, PSA 105.76, QED 0.56
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
InChIKey: YKZQVAYDLZPXHT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.91, ALogP 3.61, HBA 8, HBD 1, PSA 91.16, QED 0.35
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1)Nc1ccccc1
InChIKey: APNXEPKHXQBNLP-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 388.39, ALogP 2.82, HBA 7, HBD 2, PSA 114.94, QED 0.52
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)s1
InChIKey: WXBGFYIQBRIKBG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 473.93, ALogP 5.7, HBA 7, HBD 2, PSA 79.8, QED 0.45