lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)sc2c1
InChIKey: VZMDSNKJAPKATK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 345.38, ALogP 2.96, HBA 7, HBD 1, PSA 102.95, QED 0.58
Compound (SMILES): O=C(NCCOC(=O)c1cccs1)c1cccnc1
InChIKey: RQAPYZZJBBMLHB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.32, ALogP 1.73, HBA 5, HBD 1, PSA 68.29, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C(F)(F)F)C(c2ccc(C)s2)NC(S)=N1
InChIKey: QMOLBWFYXQZULN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.47, ALogP 4.92, HBA 4, HBD 3, PSA 53.49, QED 0.63
Compound (SMILES): CN(C)c1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIKey: XDMHFHIEGRYJPS-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 291.28, ALogP 3.71, HBA 3, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): CCOc1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)cc1.Cl
InChIKey: DKTZQHLBXHCHRZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.49, ALogP 3.38, HBA 6, HBD 1, PSA 51.55, QED 0.65
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: KPCDIXZQWAGUSI-UAKAABGRSA-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 435.91, ALogP 3.08, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): Br.O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccc(Cl)cc1
InChIKey: XIHLLJYGCUNLHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.87, ALogP 4.13, HBA 4, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): Cc1cc(O)cc2c1C(=O)/C(=C/c1ccco1)O2
InChIKey: VTLMXJLHRQKLMG-GHXNOFRVSA-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 242.23, ALogP 2.91, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC(C)n1c(O)c(N=Nc2ccc(Cl)nn2)c2ccccc21
InChIKey: NIRUMBOUYOLGSH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.76, ALogP 4.79, HBA 6, HBD 1, PSA 75.66, QED 0.71
Compound (SMILES): O=C(CCl)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: WCNGHJWXHCWDNG-QPJJXVBHSA-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 343.81, ALogP 3.74, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: SSYDKXHJVBSJMO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.38, ALogP 2.93, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): N#CC1(Cc2ccccc2)c2ccccc2C=CN1C(=O)c1ccccc1
InChIKey: VQBSSSAAVXOLLK-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 350.42, ALogP 4.77, HBA 2, HBD 0, PSA 44.1, QED 0.68
Compound (SMILES): Cn1ncc(C(N)=O)c1NC(=S)NC(=O)c1ccc(Br)o1
InChIKey: VVRBGTRXKWSHIS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.2, ALogP 1, HBA 6, HBD 3, PSA 115.18, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3ccc(C(=O)NCC(OC)OC)cc3nc2-c2ccc(OC)cc2)cc1
InChIKey: IJGCCUGAUFHJHD-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 473.53, ALogP 4.33, HBA 7, HBD 1, PSA 91.8, QED 0.36
Compound (SMILES): O=C(CCCCCn1c(SCc2ccncc2)nc2ccccc2c1=O)NCc1ccco1
InChIKey: MKOABWNEWKDAIC-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 462.58, ALogP 4.55, HBA 7, HBD 1, PSA 90.02, QED 0.2
Compound (SMILES): Nc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(N)c3)n2)c1
InChIKey: HZUAVTORYLLBPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.41, ALogP 4.64, HBA 4, HBD 2, PSA 77.82, QED 0.53
Compound (SMILES): COc1ncnc2sc3c(c12)CCCC3
InChIKey: APMNRWQWJSNFBB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 220.3, ALogP 2.58, HBA 4, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): CC1CC(C)CN(C(=O)CSc2nc(Cc3cccs3)nc3ccccc23)C1
InChIKey: SGORSFNEAJAJHL-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: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.6, ALogP 4.88, HBA 5, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): Sc1ncnc2c1cnn2Cc1ccccc1
InChIKey: SLCUJURZNGAVEX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2329 nM (pChEMBL 5.630000114440918)
Descriptors: MW 242.31, ALogP 2.16, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)CSc2nccc(O)n2)C1
InChIKey: LIGHJLLRNYIDSK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.45, ALogP 3.28, HBA 6, HBD 1, PSA 72.31, QED 0.51
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1
InChIKey: UURQSSRIAMUJDP-CYVLTUHYSA-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 535.67, ALogP 3.01, HBA 8, HBD 1, PSA 113.09, QED 0.52
Compound (SMILES): Cc1nnc(SCc2cc(O)nc(N3CCN(Cc4ccccc4)CC3)n2)s1
InChIKey: NXYFMJNYIYAPGN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.56, ALogP 2.96, HBA 9, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): O=C(NC1CCCCCC1)C(=S)N1CCOCC1
InChIKey: NFZMNMTUHIRBTA-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 270.4, ALogP 1.48, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc([N+](=O)[O-])o1
InChIKey: JDGBLHAEFVTTDT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.27, ALogP 2.51, HBA 8, HBD 1, PSA 145.53, QED 0.42
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIKey: GIRLSPYMWNDMND-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.35, ALogP 3.86, HBA 6, HBD 2, PSA 102.32, QED 0.63
Compound (SMILES): CC(=O)C(S)=NN(c1ccccc1)c1nnc(-c2ccc(C)cc2)n1-c1ccccc1
InChIKey: XIXIPKPSZCZZKK-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 427.53, ALogP 5.21, HBA 6, HBD 1, PSA 63.38, QED 0.2
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccccc3)o2)cc1
InChIKey: UAQFYHCNUOSISM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.38, ALogP 3.72, HBA 6, HBD 0, PSA 65.22, QED 0.51
Compound (SMILES): COc1ccc(CNC2=NN=C(c3ccccc3)CS2)cc1
InChIKey: VDZNVYMUHYFTJS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.41, ALogP 3.29, HBA 5, HBD 1, PSA 45.98, QED 0.94
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccncc1)c1cc2ccccc2o1
InChIKey: BWJGUVLCLNMHBE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.46, ALogP 4.65, HBA 5, HBD 1, PSA 83.64, QED 0.46
Compound (SMILES): Oc1nc(CN2CCc3ccccc32)nc2scc(-c3cccs3)c12
InChIKey: XQDJUQZSKDDJOR-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 365.48, ALogP 4.69, HBA 6, HBD 1, PSA 49.25, QED 0.57
Compound (SMILES): Br.N=C(N)SCc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIKey: VCSUXWXJPUAZFS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.83, ALogP 3.17, HBA 5, HBD 2, PSA 84.76, QED 0.56
Compound (SMILES): Cl.Clc1ccccc1CNC1CN2CCC1CC2
InChIKey: UOLVYEZOMOBJKI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.77, ALogP 2.52, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Cc1ccccc1/C=C/c1cccc[n+]1C.[I-]
InChIKey: BAJYRMGRBUEZCP-ASTDGNLGSA-M
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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 210.3, ALogP 2.99, HBA 0, HBD 0, PSA 3.88, QED 0.67
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)OCc1ccccc1
InChIKey: GYUBMYDXGKDAHS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.4, ALogP 4.21, HBA 6, HBD 0, PSA 65.22, QED 0.31
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C
InChIKey: BNYIGLLVRXMHSH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.32, ALogP 2.72, HBA 4, HBD 1, PSA 68.53, QED 0.86
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Br)n[nH]1)NCCN1C(=O)CSC1=O
InChIKey: NWNJIFLFDSFZKD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.35, ALogP 2.14, HBA 7, HBD 2, PSA 108.05, QED 0.61
Compound (SMILES): Fc1ccccc1Nc1ncnc2c1nnn2Cc1ccccc1
InChIKey: UJDLDERLIKFXPP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 320.33, ALogP 3.15, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C2=NN(C)C(=O)CC2)cc1
InChIKey: WEWIIGRQOVQDCT-ZZXKWVIFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.29, ALogP 2.32, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(NC(=O)CSCCO)sc2C)cc1
InChIKey: AMGIKLOTBWFHTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.45, ALogP 2.79, HBA 6, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): COc1ccc(OC)c(-c2c(C#N)c(S)nc3c2CCCC3)c1
InChIKey: BLWVWCSRJGYGJV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.42, ALogP 3.8, HBA 5, HBD 1, PSA 55.14, QED 0.87
Compound (SMILES): CCn1nc(NC(=O)c2ccccn2)c2cc3cc(C)ccc3nc21
InChIKey: PDYNCVZDGNMFPF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C
InChIKey: FVUGZKDGWGKCFE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 234.38, ALogP 4.52, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2cccc2)cc1
InChIKey: HBGKNGXGHASARO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.3, ALogP 2.3, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)C1CCCC1
InChIKey: HQCSXAGXQFKMEI-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 399.52, ALogP 3.12, HBA 6, HBD 1, PSA 88.08, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)CSc1sc2c(O)cc(O)nc2c1C#N
InChIKey: HOSMIRBWUVGCSF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.44, ALogP 3.32, HBA 8, HBD 3, PSA 115.47, QED 0.58
Compound (SMILES): CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O
InChIKey: WTFPCSHWPHQJGL-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 416.32, ALogP 4.59, HBA 4, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1
InChIKey: HSTUJGJRASAMHF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.33, ALogP 3.44, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): COc1ccc(OCCSc2nnc(-c3ccc(OC)cc3)n2N)cc1
InChIKey: ANAAOYYXBGBQNV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.45, ALogP 2.85, HBA 8, HBD 1, PSA 84.42, QED 0.37
Compound (SMILES): CC(=O)OCCCn1c(C)[n+](C)c2cc(Cl)c(Cl)cc21.[I-]
InChIKey: MOEFOWTZPYQGQC-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 316.21, ALogP 3.03, HBA 3, HBD 0, PSA 35.11, QED 0.49
Compound (SMILES): C=CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: UWKSOACRIMXRFX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.44, ALogP 3.6, HBA 6, HBD 1, PSA 86.85, QED 0.57
Compound (SMILES): CC(C)c1ccccc1N=C(S)NCc1nc2ccccc2[nH]1
InChIKey: FUYXCLHBQVLWAX-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 324.45, ALogP 4.39, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccnc1
InChIKey: KKVVHBHJHDOMJJ-SOFGYWHQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 300.27, ALogP 2.56, HBA 6, HBD 0, PSA 91.56, QED 0.36
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1
InChIKey: BCEZYKQVRQNKSZ-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 394.33, ALogP 4.46, HBA 4, HBD 0, PSA 43.41, QED 0.72
Compound (SMILES): COc1ccc(CCN(C)C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC
InChIKey: JYSQVSVMYILDME-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.53, ALogP 3.93, HBA 5, HBD 0, PSA 76.15, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)N(Cc2cc3cc(OC)ccc3nc2O)CC2CCCO2)cc1
InChIKey: MPGZBWQAZCJJJT-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 437.5, ALogP 4.17, HBA 6, HBD 2, PSA 93.15, QED 0.58
Compound (SMILES): Cc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3cccc4nsnc34)sc2c1
InChIKey: QIEGLQBXHUPLRU-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.54, ALogP 2.87, HBA 8, HBD 1, PSA 105.15, QED 0.52
Compound (SMILES): O=S(=O)(NCC(Nc1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZLTYBEKAYYHILM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.9, ALogP 4.47, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)c(OC)n1
InChIKey: OZUMCERQUFHOHB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1OCC
InChIKey: XVRVETZIKKTCJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.43, ALogP 4.1, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)c1
InChIKey: SBUXGQJJMZYVEL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.88, ALogP 4.93, HBA 2, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): O=C1CN(C(=O)c2ccccc2F)c2ccccc2N1
InChIKey: GGICAAJRUBPJLE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 270.26, ALogP 2.42, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)cc1
InChIKey: YIJBKFVBAAGOKC-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 366.45, ALogP 3.07, HBA 4, HBD 3, PSA 97.45, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(S)Nc2ccccc2)cc1
InChIKey: IWXKCYOPIUMBPU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.33, ALogP 3.32, HBA 4, HBD 3, PSA 79.56, QED 0.26
Compound (SMILES): COc1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1
InChIKey: CMQRVSPKRIIKTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.67, ALogP 1.77, HBA 5, HBD 0, PSA 67.91, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(OCc3cc(C(=O)OC)oc3C)cc12
InChIKey: GRWSQAOXMPBGJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.37, ALogP 4.18, HBA 7, HBD 0, PSA 88.11, QED 0.6
Compound (SMILES): CCCCN=C(S)NNC(=O)c1c(Cl)c(C)nn1C
InChIKey: NOARQKCUDUGMEB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.82, ALogP 1.7, HBA 4, HBD 3, PSA 71.31, QED 0.26
Compound (SMILES): CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O
InChIKey: AGEULVVWOXRTAK-AWEZNQCLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 449.53, ALogP 2.82, HBA 7, HBD 2, PSA 115.07, QED 0.62
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(Br)cc2)n1
InChIKey: RWHLGJQFEVHNPS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.23, ALogP 4.15, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CN(C)c1ccc(P(=O)(OCc2ccccc2)C(O)c2ccc(Cl)cc2)cc1
InChIKey: LZEPACNQJUHNGU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.86, ALogP 5.22, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): O=C(NC1=NCCS1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIKey: BBVYIONOQCOOKS-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 409.51, ALogP 5.4, HBA 4, HBD 1, PSA 54.35, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: NGTMOSHLPNZKQO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.45, ALogP 2.85, HBA 5, HBD 2, PSA 118.41, QED 0.58
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCc2ccccc2)C2=CC3CCC(C2)N3C)c1.Cl
InChIKey: DQVGYZNMUJSYLO-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 374.53, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(/N=C2/C(=O)Nc3ccccc32)cc1
InChIKey: AGEWXEAIWPZUQD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.37, ALogP 0.93, HBA 5, HBD 4, PSA 137.5, QED 0.49
Compound (SMILES): Cc1cc2oc3ccc(NCCCn4ccnc4)cc3c(=O)c2cc1C
InChIKey: XKPCVIBYVCCYDX-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94083 nM (pChEMBL 4.026000022888184)
Descriptors: MW 347.42, ALogP 4.26, HBA 5, HBD 1, PSA 60.06, QED 0.43
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(-c2ccccc2)on1
InChIKey: KYEBQLCFQDPCBM-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 301.35, ALogP 1.4, HBA 5, HBD 1, PSA 67.6, QED 0.9
Compound (SMILES): COc1cc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC
InChIKey: YTMIKUOTNPXFGS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.49, ALogP 3.76, HBA 7, HBD 0, PSA 77.54, QED 0.52
Compound (SMILES): CCCCCc1cccnc1
InChIKey: WPFPTAWUHHGUDQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 149.24, ALogP 2.81, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): CSc1nnc(-c2cccn(Cc3cccc(Cl)c3)c2=O)o1
InChIKey: CVMYRMXDQWBOJJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 333.8, ALogP 3.32, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12
InChIKey: ZZVVMTCXBQPGSO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.32, ALogP 3.87, HBA 5, HBD 0, PSA 69.65, QED 0.42
Compound (SMILES): C#CCOc1ccc(Br)cc1C(c1c(C)n[nH]c1O)c1c(C)n[nH]c1O
InChIKey: SCLDPKUDOMETDO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.26, ALogP 3.12, HBA 5, HBD 4, PSA 107.05, QED 0.48
Compound (SMILES): COC(=O)CCc1nc2ccccc2nc1O
InChIKey: VGYSLCUCVSTQSD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.24, ALogP 1.44, HBA 5, HBD 1, PSA 72.31, QED 0.81
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(NCCN2CCOCC2)c2ccccc2)c1.O=C(O)C(=O)O
InChIKey: VZWIFYKASLOUNF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.49, ALogP 2.91, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): C=CCn1c(O)nnc1Sc1ncc([N+](=O)[O-])s1
InChIKey: YSZAZEPYQPEATB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 285.31, ALogP 1.69, HBA 9, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): O=C(NS(=O)(=O)Oc1cccc(Cl)c1Cl)OC[C@@H]1CCCN2CCCCC12
InChIKey: RYOUXWVIBJZOIC-NBFOIZRFSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 437.35, ALogP 3.61, HBA 6, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCCc2ccccc2)c(C)n1C
InChIKey: WELDVLJLFFJMLP-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 328.41, ALogP 2.79, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)C(NC(=O)c2ccco2)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: CAOIKVCYBDFTHC-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 437.52, ALogP 3.68, HBA 6, HBD 3, PSA 114.43, QED 0.39
Compound (SMILES): CCOCCCNC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1
InChIKey: JCDIFMITQWNIJA-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 495.62, ALogP 3.79, HBA 8, HBD 1, PSA 90.22, QED 0.43
Compound (SMILES): CCCCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: CMOJZHHSZPGFEC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 486.4, ALogP 4.66, HBA 5, HBD 0, PSA 82.83, QED 0.36
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)ccc21.[I-]
InChIKey: LYTBSWCQOJQCBM-UHFFFAOYSA-M
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 361.53, ALogP 5.69, HBA 2, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): c1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: RRWNGHNOEYOFFB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.43, ALogP 4.73, HBA 4, HBD 1, PSA 39.08, QED 0.53
Compound (SMILES): CC(C)C1C(c2ccccc2)NC(c2ccccc2)CC1(O)c1ccc(F)cc1.Cl
InChIKey: ZLFFHILBYBSPAM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.51, ALogP 5.76, HBA 2, HBD 2, PSA 32.26, QED 0.59