lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1cc(/C=N/O)c(SC)s1
InChIKey: XEKZXEDRWZTAEU-XBXARRHUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 219.36, ALogP 3, HBA 5, HBD 1, PSA 32.59, QED 0.37
Compound (SMILES): CC12CCC(C(=O)Nc3cc(Cl)ccc3Cl)(C/C1=N\O)C2(C)C
InChIKey: FEVRAXSZZSFJDH-FYJGNVAPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.27, ALogP 4.98, HBA 3, HBD 2, PSA 61.69, QED 0.58
Compound (SMILES): C/C(CCC(=O)O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: BKRPHSYZQDBACK-GHXNOFRVSA-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 296.24, ALogP 2.16, HBA 7, HBD 2, PSA 147.97, QED 0.44
Compound (SMILES): O=C(CC(=O)Nc1cccc(Cl)c1)N/N=C\c1ccccc1
InChIKey: CEUGNDBZLWGECS-WQRHYEAKSA-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 315.76, ALogP 2.82, HBA 3, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CC(=O)c1ccc(/N=C2\SCCCN2C(=O)C2CCCCC2)cc1
InChIKey: BGIHSGXPJFMBDF-VXPUYCOJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.48, ALogP 4.42, HBA 4, HBD 0, PSA 49.74, QED 0.76
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2ccsc2)nnn1-c1nonc1N
InChIKey: SZYYDRFAVALAFO-PJQLUOCWSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 342.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 346.38, ALogP 1.18, HBA 10, HBD 2, PSA 137.11, QED 0.52
Compound (SMILES): COc1ccc(CC/C(=N\O)C2(O)CCCCC2)cc1
InChIKey: JTPOSKNTTAKMEN-BMRADRMJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.36, ALogP 3.15, HBA 4, HBD 2, PSA 62.05, QED 0.49
Compound (SMILES): COc1ccc(CSCC(=O)N/N=C/c2ccc(OCC(=O)N3CCCCC3)cc2)cc1
InChIKey: LHZWZXSVKOTJPW-MFKUBSTISA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.58, ALogP 3.47, HBA 6, HBD 1, PSA 80.23, QED 0.44
Compound (SMILES): CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2
InChIKey: JLXARJZNFFGUJA-BSYVCWPDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.45, ALogP 3.53, HBA 6, HBD 1, PSA 80.23, QED 0.83
Compound (SMILES): COc1ccc(-c2csc(/N=C/N(C)C)n2)cc1OC
InChIKey: VLBHPPNSAFMVJR-OQLLNIDSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.38, ALogP 3.05, HBA 5, HBD 0, PSA 46.95, QED 0.63
Compound (SMILES): C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccccc1O
InChIKey: ZNWKPASUJMUIJZ-BUVRLJJBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.48, ALogP 2.24, HBA 9, HBD 2, PSA 99, QED 0.59
Compound (SMILES): CC(/C=N/N1CCN(c2ccccc2)CC1)=C\c1ccccc1
InChIKey: ZPQXCOCXZPFXBJ-QZIGRMKYSA-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 305.43, ALogP 3.9, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): Cc1ccccc1N(CC(=O)N/N=C/c1ccc(Cl)cc1)C(=O)c1ccccc1
InChIKey: HAJFNDZIRJBBQB-MFKUBSTISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.89, ALogP 4.45, HBA 3, HBD 1, PSA 61.77, QED 0.49
Compound (SMILES): COc1ccc(CN2/C(=N/C(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)cc1
InChIKey: LMKWQTYCBJLRIX-FCQUAONHSA-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 444.58, ALogP 2.93, HBA 5, HBD 0, PSA 76.04, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIKey: HTWSFNKBFGMYRT-LGJNPRDNSA-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 428.42, ALogP 4.17, HBA 6, HBD 1, PSA 77.74, QED 0.38
Compound (SMILES): CN1C(=O)CS/C1=N\C12CC3CC(CC(C3)C1)C2
InChIKey: LTAZELVXQRKVBB-SQFISAMPSA-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 264.39, ALogP 2.52, HBA 3, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)Cc1ccccc1
InChIKey: NWHDOHWKAHBSFC-MFKUBSTISA-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 389.46, ALogP 3.05, HBA 4, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): CC1(C)OC(=O)C(/C=N/c2ncccn2)=C(O)O1
InChIKey: PGIUUUDLVMAOTQ-MKMNVTDBSA-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 249.23, ALogP 1.26, HBA 7, HBD 1, PSA 93.9, QED 0.63
Compound (SMILES): COCCCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(=O)NCCOC
InChIKey: SFCAECFGEDOCOT-GRNPIWNKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.52, ALogP 0.82, HBA 9, HBD 1, PSA 111.81, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc(N/N=C/c2cccc3ccccc23)c1
InChIKey: SIXFLWKFRHHCFT-LDADJPATSA-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 291.31, ALogP 4.19, HBA 4, HBD 1, PSA 67.53, QED 0.44
Compound (SMILES): O=C(CO)N/N=C/c1ccccc1F
InChIKey: KQOXYPPLPOMDNK-VZUCSPMQSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 196.18, ALogP 0.27, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: VWXKTDNUMNEURA-NDENLUEZSA-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 373.34, ALogP 2.76, HBA 7, HBD 0, PSA 94.27, QED 0.35
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: VPCDFJXYMFHEFS-RGVLZGJSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.41, ALogP 2.33, HBA 8, HBD 0, PSA 95.67, QED 0.47
Compound (SMILES): COc1ccc(OCC(=O)N/N=C/c2ccsc2)cc1
InChIKey: WOUODLNUNXNGOJ-OVCLIPMQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 290.34, ALogP 2.29, HBA 5, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): Cc1ccsc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: AIXWIJFUIZOXMI-WOJGMQOQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.41, ALogP 3.6, HBA 5, HBD 0, PSA 39.29, QED 0.68
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)Cc1cccc2ccccc12
InChIKey: ABPKXRVOOLUBLZ-BUVRLJJBSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 360.42, ALogP 3.3, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccccc2)c1OS(=O)(=O)c1ccccc1
InChIKey: PKHUIRSALGNROT-PXLXIMEGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.45, ALogP 3.23, HBA 6, HBD 1, PSA 94.06, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1ccc(Br)cc1
InChIKey: NUKBIQFQZZBDSU-VGOFMYFVSA-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 293.12, ALogP 2.81, HBA 3, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/n3cnnc3)ccc21
InChIKey: DXHWKFUITKTHPA-GIDUJCDVSA-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 256.27, ALogP 0.35, HBA 7, HBD 0, PSA 70, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nc(/C=N/c3ccc4ccccc4c3)c(O)o2)c1
InChIKey: SHARKGSQBLSOLO-OBRGUKLBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.38, ALogP 5.36, HBA 6, HBD 1, PSA 101.76, QED 0.28
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)CCSc2ccccc2)n(C)c1C
InChIKey: OZTUXCLXLFZABS-ZCXUNETKSA-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 364.49, ALogP 3.18, HBA 6, HBD 0, PSA 60.66, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)C(N)=O)c1ccc2c(c1)OCCO2
InChIKey: KYXULEBBNJVIEG-VGOFMYFVSA-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 263.25, ALogP -0.22, HBA 5, HBD 2, PSA 103.01, QED 0.44
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: XNIKSQURXMXVDI-KGENOOAVSA-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 421.66, ALogP 4.8, HBA 6, HBD 1, PSA 43.76, QED 0.3
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: YDZRZSALGDUKHO-UVHMKAGCSA-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 484.33, ALogP 4.05, HBA 4, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): Nc1nnnn1/N=C/c1ccc(F)cc1
InChIKey: PXXRYIMTHDVQTN-VZUCSPMQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 206.18, ALogP 0.28, HBA 6, HBD 1, PSA 81.98, QED 0.72
Compound (SMILES): C=CCOc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1
InChIKey: PFCJHUPJDNGGLJ-XSFVSMFZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.43, ALogP 2.54, HBA 4, HBD 2, PSA 79.79, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=c2\ccc(Cl)cn2C(F)F)cc1
InChIKey: ZFVHHXYOHJXHOP-SFQUDFHCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.76, ALogP 3.13, HBA 3, HBD 0, PSA 51.43, QED 0.87
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(-n2cnnn2)cc1
InChIKey: KIHTZGRDKMMALG-CXUHLZMHSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 308.3, ALogP 1.13, HBA 7, HBD 2, PSA 105.29, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2/C=N/n2cnnc2)cc1
InChIKey: APYJUFJUBHSUDN-AWQFTUOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.29, ALogP 3.03, HBA 6, HBD 1, PSA 89.24, QED 0.64
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(F)cc1
InChIKey: YTQCJEKPHABARY-VCHYOVAHSA-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 296.31, ALogP 2.55, HBA 4, HBD 1, PSA 58.76, QED 0.6
Compound (SMILES): O/N=C1C(=C\c2ccccc2)/N2CCC/1CC2
InChIKey: HRIJKLAHYFFWJZ-HFEXRDJISA-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 228.29, ALogP 2.58, HBA 3, HBD 1, PSA 35.83, QED 0.59
Compound (SMILES): CN(C)/C(=N\S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: VAMLEPOOHUGMBL-ICFOKQHNSA-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 322.82, ALogP 3.04, HBA 2, HBD 0, PSA 49.74, QED 0.64
Compound (SMILES): CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(CCOC)CCOC
InChIKey: MMTGUOIGHPHSLO-PXLXIMEGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.39, ALogP 2.59, HBA 6, HBD 1, PSA 72.39, QED 0.3
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccccc1OC(F)F
InChIKey: PDXKHSUPOHAVAU-QINSGFPZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.29, ALogP 2.43, HBA 4, HBD 0, PSA 43.59, QED 0.87
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: XHZOBRDYAYZZRW-XQNSMLJCSA-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 470.58, ALogP 3.15, HBA 7, HBD 2, PSA 100.1, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc(/C=N\NC(=O)c3cc4c(ccc5ccccc54)o3)o2)cc1[N+](=O)[O-]
InChIKey: SBSJBKYIAPWHAS-WGARJPEWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.43, ALogP 5.83, HBA 6, HBD 1, PSA 110.88, QED 0.21
Compound (SMILES): CCC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccc(C)cc1
InChIKey: HTPHTRVGGRAEFA-FYJGNVAPSA-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 334.38, ALogP 4.72, HBA 5, HBD 0, PSA 64.69, QED 0.5
Compound (SMILES): COc1ccc(OC)c(/C=N\NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)c1
InChIKey: RKQNTMGDOCXDJL-QFEZKATASA-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 484.58, ALogP 3.82, HBA 9, HBD 1, PSA 108.07, QED 0.23
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccs1
InChIKey: BKIPBAVVQAIHHA-UDWIEESQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.91, ALogP 2.67, HBA 5, HBD 1, PSA 47.94, QED 0.62
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccccc2)cc1OC
InChIKey: HHEOEFALCDKLRP-WGOQTCKBSA-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 428.49, ALogP 3.79, HBA 6, HBD 1, PSA 77.74, QED 0.34
Compound (SMILES): CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O.[Na+]
InChIKey: GBXGEGUVARLBPB-PLMZOXRSSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.44, ALogP 3.83, HBA 4, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): O=C1C(Cc2ccc(F)cc2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIKey: UEYFPZXCVSZFMI-GYHWCHFESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.2, HBA 3, HBD 0, PSA 32.67, QED 0.63
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: DYNORDCFBLDDQF-IJDGKNKPSA-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 384.32, ALogP 4.23, HBA 3, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): CC1C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)CC3OC3/C=C/C(=O)O1)CC(O)C2C(=O)O
InChIKey: NCXMLFZGDNKEPB-ZTCXGQLRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 665.73, ALogP 0.12, HBA 13, HBD 7, PSA 230.99, QED 0.16
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1
InChIKey: UUWWFXJEOTUAJR-MUFRIFMGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.48, ALogP 4.41, HBA 5, HBD 2, PSA 96.34, QED 0.37
Compound (SMILES): COc1cccc(/C=N/NC(=O)Cn2ccnc2C)c1
InChIKey: HWWRLLHXOPPAHV-CXUHLZMHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.31, ALogP 1.35, HBA 5, HBD 1, PSA 68.51, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3)[nH]n2)o1
InChIKey: LYSKAIOIKHRVHR-GIJQJNRQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.76, ALogP 3.4, HBA 4, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): O=S(=O)(O/N=C1\CCCc2ccccc21)c1ccc(Cl)cc1
InChIKey: CQDVKBWDSVCDFL-FBMGVBCBSA-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 335.81, ALogP 3.79, HBA 4, HBD 0, PSA 55.73, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(/C=N/O)cc2)cc1
InChIKey: UHHJKERSXUMNII-MHWRWJLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.27, ALogP 2.72, HBA 5, HBD 1, PSA 68.12, QED 0.31
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N/N=C/C=C\c1ccccc1[N+](=O)[O-]
InChIKey: VRAYFUBETQWEMJ-PJOPPIIISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.42, ALogP 3.38, HBA 6, HBD 2, PSA 113.28, QED 0.28
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc2[nH]cnc2c1
InChIKey: XGFNINFXCYQECK-ZVBGSRNCSA-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 354.37, ALogP 2.35, HBA 6, HBD 2, PSA 97.83, QED 0.52
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1OC
InChIKey: OXMASFHVSKLZBM-LFVJCYFKSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.52, ALogP 3.29, HBA 6, HBD 1, PSA 97.3, QED 0.42
Compound (SMILES): CN(C)/C=N/c1sc2c(c1C#N)CCCCC2
InChIKey: JEIAUYARXNNCFA-OQLLNIDSSA-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 247.37, ALogP 3.11, HBA 3, HBD 0, PSA 39.39, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)CC1
InChIKey: UQGKGDXIWTUHBK-QOCHGBHMSA-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 432.55, ALogP 4.43, HBA 7, HBD 1, PSA 72.62, QED 0.46
Compound (SMILES): CC1(C)C2CC=C(/C=N/n3cnnc3)C1C2
InChIKey: XXGDBFBBQLDWKK-GIDUJCDVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.29, ALogP 2.1, HBA 4, HBD 0, PSA 43.07, QED 0.71
Compound (SMILES): CC(C)(/C=N/O)/[N+]([O-])=C/c1ccc(O)cc1
InChIKey: NJMZKCUNWAJHLS-UPAULDTKSA-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 222.24, ALogP 1.56, HBA 4, HBD 2, PSA 78.89, QED 0.27
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/c1cccc2ccccc12
InChIKey: OPOJGDGSNDRCQM-UDWIEESQSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 331.4, ALogP 3.66, HBA 6, HBD 1, PSA 55.96, QED 0.46
Compound (SMILES): C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1/C(=O)NN=C1C
InChIKey: ZGIVFUCXKKRQTB-CBSGOVTASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.51, ALogP 1.45, HBA 7, HBD 1, PSA 66.7, QED 0.8
Compound (SMILES): O=C(/C=N/O)NCC1CCNCC1
InChIKey: GLTIQMMAPINCPQ-IZZDOVSWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 185.23, ALogP -0.44, HBA 4, HBD 3, PSA 73.72, QED 0.32
Compound (SMILES): O=C(/C=N/O)CCCCCN1CCCCCC1
InChIKey: DLDCIMJAXZRTIB-WYMLVPIESA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 240.35, ALogP 2.45, HBA 4, HBD 1, PSA 52.9, QED 0.32
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1
InChIKey: VPXZJZISYKHKFA-CIAFOILYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.48, ALogP 1.25, HBA 6, HBD 2, PSA 121.08, QED 0.52
Compound (SMILES): CC(=O)/C(CN1CCCCC1)=N\O.Cl
InChIKey: NPBATJQZSGPZMH-KVVVOXFISA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 184.24, ALogP 0.89, HBA 4, HBD 1, PSA 52.9, QED 0.4
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccco1
InChIKey: JHVTUHIKNZHLPF-YDZHTSKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.91, ALogP 4.42, HBA 7, HBD 1, PSA 85.31, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)/C(=C(\O)OC)C(C)=NC1c1c(O)ccc2ccccc12
InChIKey: QJVQSIKNNFZXMX-SILNSSARSA-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 367.4, ALogP 3.97, HBA 6, HBD 2, PSA 88.35, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1ccc2ncccc2c1
InChIKey: ZJHQIGPDGNUBFN-KOWBDXASSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.44, ALogP 3.08, HBA 5, HBD 1, PSA 83.89, QED 0.67
Compound (SMILES): CCOC(=O)C1C(=O)C2=C(CC1c1ccco1)N=C(C)/C(=C(/O)OCC)C2c1ccccn1
InChIKey: XDAFKSZINLEXBS-LYBHJNIJSA-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 450.49, ALogP 4.23, HBA 8, HBD 1, PSA 111.22, QED 0.4
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIKey: CYKMGBQENKYKPL-NZYHZNAPSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 578.67, ALogP 3.76, HBA 8, HBD 0, PSA 118.05, QED 0.32
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1[N+](=O)[O-]
InChIKey: IQAXNPGEMPTAPR-WSDLNYQXSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.37, ALogP 4.57, HBA 5, HBD 1, PSA 97.74, QED 0.32
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1c[nH]c2ccccc12
InChIKey: HOLFBTZAOXXCHV-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.37, ALogP 3.18, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC2=NCCCCC2)c(OC)c1.Cl
InChIKey: KMBDVMYQLDULOS-SJDTYFKWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.35, ALogP 2.6, HBA 5, HBD 1, PSA 55.21, QED 0.68
Compound (SMILES): COc1ccccc1/N=C1/SC(C(=O)Nc2ccc(F)cc2)CC(=O)N1C
InChIKey: FKXLYBFRCPUMMH-ZBJSNUHESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): CC1(C)CC(=O)C(/C=N\CCCn2ccnc2)=C(O)C1
InChIKey: HAKKODBLIBLGTM-YBEGLDIGSA-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 275.35, ALogP 2.55, HBA 5, HBD 1, PSA 67.48, QED 0.66
Compound (SMILES): Cc1nc2ccc(Br)cn2c1C(=O)N/N=C\c1ccccc1Cl
InChIKey: LVDMHJBVGGQYJX-UWVJOHFNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.66, ALogP 3.82, HBA 4, HBD 1, PSA 58.76, QED 0.54
Compound (SMILES): CO/N=C(/C)CCS(=O)(=O)c1ccccc1
InChIKey: XCASSGSJMWIVLG-BENRWUELSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.31, ALogP 1.87, HBA 4, HBD 0, PSA 55.73, QED 0.58
Compound (SMILES): COc1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc4c(c3)OCCO4)oc12
InChIKey: IFWPBZHOEJBMNP-IZHYLOQSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.48, ALogP 4.28, HBA 7, HBD 0, PSA 87.33, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1
InChIKey: LKPHWKXHZKXHDT-RQZCQDPDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.3, ALogP 1.5, HBA 5, HBD 2, PSA 89.02, QED 0.51
Compound (SMILES): Cn1/c(=N/CC(O)COc2ccccc2)sc2ccccc21
InChIKey: CAQWFCZKQUURRU-ZCXUNETKSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13493.21 nM (pChEMBL 4.869999885559082)
Descriptors: MW 314.41, ALogP 2.58, HBA 5, HBD 1, PSA 46.75, QED 0.79
Compound (SMILES): O=C(N/N=C/c1c[nH]c2c1ccc1ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: WAKOKNUHHYOSKS-WSDLNYQXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.36, ALogP 3.99, HBA 4, HBD 2, PSA 100.39, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)cc1
InChIKey: DYHFAXLRWJHHNW-OYKKKHCWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.52, ALogP 3.81, HBA 8, HBD 1, PSA 129.36, QED 0.26
Compound (SMILES): CC(C)Oc1ccccc1-c1cc(C(=O)N/N=C/c2cccnc2)c2ccccc2n1
InChIKey: HGDXRZPCWAWZHK-JVWAILMASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 4.85, HBA 5, HBD 1, PSA 76.47, QED 0.36