lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: XQQSFWKOCNZPPF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.18, ALogP 2.87, HBA 3, HBD 1, PSA 46.01, QED 0.83
Compound (SMILES): COc1cccc(CSCC(=O)O)c1
InChIKey: QMFCNAYBAHKUKR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 212.27, ALogP 2.01, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COC(=O)CCN(C(=O)c1ccc2c(c1)OCO2)c1ccccn1
InChIKey: XPLQGIFIVOBSPL-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.32, ALogP 2.02, HBA 6, HBD 0, PSA 77.96, QED 0.78
Compound (SMILES): CCOC(=O)C(=Cc1ccccc1OC)C(=O)OCC
InChIKey: SVKFJFJTWYOZCB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.3, ALogP 2.2, HBA 5, HBD 0, PSA 61.83, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2-c2ccccc2)cc1
InChIKey: KLHAFRNGIGBJIV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.96, ALogP 5.94, HBA 8, HBD 0, PSA 78.86, QED 0.27
Compound (SMILES): COc1ccc(-c2nnc(SC)o2)c(OC)c1
InChIKey: SNKUCPGLOFLCTO-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 252.29, ALogP 2.48, HBA 6, HBD 0, PSA 57.38, QED 0.78
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-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 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1cccc2c1-c1ccccc1C2=O
InChIKey: ABJOLLLERVOCAY-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 540000 nM (pChEMBL 3.2699999809265137)
Descriptors: MW 279.34, ALogP 3.38, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C
InChIKey: PKUHJUAYLALZRE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 553.58, ALogP 5.61, HBA 9, HBD 1, PSA 107.48, QED 0.22
Compound (SMILES): CC1(C)CC2=Nc3cc4c(cc3C(c3ccc(F)cc3)C2=C(O)C1)OCO4
InChIKey: JJHULZGYCISGOB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.4, ALogP 5.4, HBA 4, HBD 1, PSA 51.05, QED 0.74
Compound (SMILES): Cc1cccc(CCNC(=O)c2cnc3c(C)cccn3c2=O)c1
InChIKey: NEEUCLLRQAGMMX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 2.28, HBA 4, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): Cl.OCCN1CCN(CC(O)COCc2ccc3c(c2)OCO3)CC1
InChIKey: OSEOFRPLQLMYML-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 338.4, ALogP -0.1, HBA 7, HBD 2, PSA 74.63, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12
InChIKey: VSCFCLMHARXISZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 3.47, HBA 5, HBD 1, PSA 64.6, QED 0.75
Compound (SMILES): O=C(COC(=O)c1ccco1)NCc1ccc(Cl)cc1
InChIKey: SIRFRRYPDBXCLO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.71, ALogP 2.41, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCc1nc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2nc1CC
InChIKey: DDMLKTDJTWKSOD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.96, ALogP 4.68, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): C1=C(c2cc3ccccc3cn2)CCCC1
InChIKey: PIYQJOXJMKNHRZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 209.29, ALogP 4.19, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccncc2)cc1
InChIKey: KLQZCVAZYWVIOC-STZFKDTASA-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 416.44, ALogP 3.39, HBA 5, HBD 2, PSA 114.23, QED 0.35
Compound (SMILES): O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LADMKWAPNBPLOH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.59, ALogP 2.62, HBA 9, HBD 0, PSA 75.96, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)(C)C)CC1.Cl
InChIKey: RTABSNLDQZAZIF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.49, ALogP 2.5, HBA 5, HBD 1, PSA 62.24, QED 0.84
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: HBBWRQFKWKHUEU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.34, ALogP 3.06, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc3c(c2)CCCN3CCC)C(=O)NC1=S
InChIKey: CBVRNKHUXZRTLB-DTQAZKPQSA-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 369.49, ALogP 2.66, HBA 4, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(O)cc3)ccc21
InChIKey: CVQODQVREQLUIK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 332.38, ALogP 1.97, HBA 4, HBD 2, PSA 86.71, QED 0.84
Compound (SMILES): O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc2nonc2c1
InChIKey: SRBOMPONPKHIHB-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 366.32, ALogP 3.37, HBA 5, HBD 2, PSA 80.05, QED 0.68
Compound (SMILES): CCCc1nc(-c2ccccc2O)n(-c2ccccc2)n1
InChIKey: KHKRMENPIRALFW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.34, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CC(c1cccs1)N(Cc1ccco1)C(S)=Nc1ccccc1Cl
InChIKey: CMBLEWLDTZWZPL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.93, ALogP 6.18, HBA 3, HBD 1, PSA 28.74, QED 0.33
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCN(Cc4ccccc4)C3)cc2)C1
InChIKey: RHVXDFCUHNJDFT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.65, ALogP 2.96, HBA 5, HBD 0, PSA 78, QED 0.64
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: MSKUFWWKXYXMBU-WOJGMQOQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.42, ALogP 4.37, HBA 5, HBD 1, PSA 76.28, QED 0.53
Compound (SMILES): O=C(CCl)NNc1cccc(Cl)n1
InChIKey: JOUNKUKGGKLEGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 220.06, ALogP 1.42, HBA 3, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): O=C(c1cnccn1)N1CCN(c2ccccc2F)CC1
InChIKey: MEAKNEYJJAHNAS-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 286.31, ALogP 1.58, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1
InChIKey: NQTAWFMFUDIBBQ-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 489.35, ALogP 3.88, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): CCOC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIKey: ASBDPVKYQKFTAG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 286.36, ALogP 3.07, HBA 5, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccccc2F)CC1
InChIKey: OIUJUPLXFDAEBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.47, ALogP 2.88, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): COc1ccc(OC)c(NC(S)=NCCCN2CCOCC2)c1
InChIKey: CJNQRSYYHLQVEF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.46, ALogP 2.12, HBA 5, HBD 2, PSA 55.32, QED 0.34
Compound (SMILES): Oc1cc(-c2ccccc2)nc2c(-c3ccccc3)c(C(F)(F)F)nn12
InChIKey: YHHUDCVIWUACNU-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.32, ALogP 4.79, HBA 4, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccc(C(=O)N3CCOCC3)cc21
InChIKey: DNDFYYXDAGJLIF-UNOMPAQXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.91, ALogP 3.92, HBA 4, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-SHEDBOBNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CC1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21
InChIKey: QMVJGTYTBDLXJP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.34, ALogP 0.82, HBA 8, HBD 1, PSA 86.21, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIKey: UJQZUPNKCCMOFF-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 334.4, ALogP 2.2, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): CSc1ncc(C(=O)Nc2ccccc2C(F)(F)F)c(-c2ccccc2)n1
InChIKey: WOBQQFGJRPTLGY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.4, ALogP 5.14, HBA 4, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIKey: WRFXGRXSDNDJGT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.5, ALogP 3.54, HBA 9, HBD 1, PSA 111.89, QED 0.37
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2Cc1ccccc1F
InChIKey: YSOSFTCDXSKARE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 421.47, ALogP 5.1, HBA 5, HBD 0, PSA 39.82, QED 0.41
Compound (SMILES): O=C1CN(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c2ccccc2N1
InChIKey: PAUWOUMBKJXDPQ-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 353.17, ALogP 1.54, HBA 5, HBD 1, PSA 84.3, QED 0.89
Compound (SMILES): O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIKey: FTJBHQCILACAPK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.36, ALogP 3.27, HBA 5, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): C/C=C/c1cc(CN2CCN(c3ccccc3)CC2)c(O)c(OC)c1
InChIKey: ZYRFFMSNSZAFMI-XVNBXDOJSA-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 338.45, ALogP 3.76, HBA 4, HBD 1, PSA 35.94, QED 0.9
Compound (SMILES): COc1cc(-c2nn3c(C4CCCCC4)nnc3s2)cc(OC)c1OC
InChIKey: PPCZTEJETAEAMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.47, ALogP 3.93, HBA 8, HBD 0, PSA 70.77, QED 0.67
Compound (SMILES): COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)noc1C
InChIKey: CLMUMHFWKDYDPC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.38, ALogP 1.67, HBA 7, HBD 0, PSA 98.94, QED 0.73
Compound (SMILES): N=C(N)NNC(=O)C(=O)O
InChIKey: MZTBSNRMAPZWRT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 146.11, ALogP -2.41, HBA 3, HBD 5, PSA 128.3, QED 0.11
Compound (SMILES): Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: DKPHXMYJBPCQRE-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 465.6, ALogP 1.65, HBA 8, HBD 1, PSA 106.42, QED 0.62
Compound (SMILES): CSc1nc(C)c(Cl)c(C)c1C#N
InChIKey: PKSPYJQTMVTEOV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 212.71, ALogP 2.95, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): Cn1c2ccccc2c2cnn(CC(=O)Nc3ccc(Cl)cc3)c(=O)c21
InChIKey: PSVLETXPMUSGOS-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 366.81, ALogP 3.18, HBA 5, HBD 1, PSA 68.92, QED 0.61
Compound (SMILES): O=C(NCCCCc1ccccc1)C1CC(c2cccc(F)c2)=NO1
InChIKey: XWOAPIMPIXOARH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.4, ALogP 3.46, HBA 3, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1
InChIKey: WMPTUJZAWOBWLG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.91, ALogP 3.89, HBA 4, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccccc1-c1ccccc1
InChIKey: UISAKULWAQLMOS-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 319.43, ALogP 5.08, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-LURJTMIESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CCOc1ccccc1C(=O)N(Cc1ccco1)Cc1ccco1
InChIKey: QQCLJUZQJBYRMH-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 325.36, ALogP 4.11, HBA 4, HBD 0, PSA 55.82, QED 0.66
Compound (SMILES): O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: GJTHTRWTEGKEMF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CCn1cc(S(=O)(=O)c2ccc(C)cc2)n(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: HBPRQPKNWHHLPD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.56, ALogP 4.16, HBA 5, HBD 0, PSA 61.07, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1F)c1cc(Cl)sc1Cl
InChIKey: BRYVNBXPOBJSOP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.15, ALogP 4.45, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1
InChIKey: UROWRLFFVLIDRC-AQTBWJFISA-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 435.89, ALogP 6.04, HBA 5, HBD 1, PSA 85.13, QED 0.24
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)C3c3cccs3)ccc2O1
InChIKey: ILTGJUUOUMYSPI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.47, ALogP 4.44, HBA 6, HBD 1, PSA 79.98, QED 0.62
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cccc([N+](=O)[O-])c1O
InChIKey: VGLDMXKYORGLEN-GQCTYLIASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.25, ALogP 0.65, HBA 5, HBD 3, PSA 104.5, QED 0.31
Compound (SMILES): COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc12
InChIKey: VIOPOOOBIKMPJY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.43, ALogP 3.35, HBA 7, HBD 1, PSA 104.07, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC
InChIKey: GGKXPNLNHSSFDX-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 492.56, ALogP 3.7, HBA 10, HBD 1, PSA 140.48, QED 0.43
Compound (SMILES): CC(=O)OCC1OC(C#CC(C)(C)C)C=CC1OC(C)=O
InChIKey: OVHXIQPFJRNNRC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.35, ALogP 1.85, HBA 5, HBD 0, PSA 61.83, QED 0.45
Compound (SMILES): C=CCCC/C=C(/C)C(OCc1ccc(OC)cc1)C(CC/C=C(\C)C(N)=O)OC
InChIKey: YWGOIDINQSMEMC-UHWBUFEVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.57, ALogP 5.11, HBA 4, HBD 1, PSA 70.78, QED 0.25
Compound (SMILES): Cc1c(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c2ccccc2n1Cc1ccccc1
InChIKey: PSGSSCGMXVLZBI-XSFVSMFZSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.92, ALogP 6.2, HBA 3, HBD 1, PSA 57.82, QED 0.31
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1
InChIKey: ACPMLJLQLGEKHV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 4466 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.82, ALogP 3.41, HBA 4, HBD 3, PSA 83.37, QED 0.74
Compound (SMILES): COc1cc(NC(=O)c2ccnc(N)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: RDZJISXYOIRMMX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.39, ALogP 4.2, HBA 5, HBD 3, PSA 106.34, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1F
InChIKey: YRKSRWKDHBICGG-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 316.4, ALogP 1.13, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): COc1ccc(CN(Cc2cc3cccc(C)c3n3nnnc23)C(=O)N2CCOCC2)cc1
InChIKey: RMSMDFDESVEBNX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.51, ALogP 3.05, HBA 7, HBD 0, PSA 85.09, QED 0.47
Compound (SMILES): Cc1ccc2nc(NC(=O)CCCC(=O)O)sc2c1
InChIKey: JAEYIQNGPRGYDQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.33, ALogP 2.8, HBA 4, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCC1
InChIKey: PSKCFOUBMQJVPU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.51, ALogP 1.95, HBA 8, HBD 0, PSA 73.02, QED 0.62
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: RTXLIYJWVAMJIT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.2, ALogP 4.32, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN1C(=O)CC(Sc2ccccc2N)C1=O
InChIKey: SDPFOPRNKPFYNU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 250.32, ALogP 1.51, HBA 4, HBD 1, PSA 63.4, QED 0.65
Compound (SMILES): CC1(C(=O)Nc2nnc(SCc3ccccc3)s2)Cc2ccccc2C(=O)O1
InChIKey: WZCZEUYRKPERDX-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 411.51, ALogP 3.94, HBA 7, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)s1
InChIKey: ZNMGWIUOIBKCTG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.46, ALogP 2.96, HBA 5, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): O=C(O)c1cccnc1SCc1ccccc1
InChIKey: OJNZDGDYAXCHPB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 245.3, ALogP 3.07, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OC(C)C
InChIKey: VPOZAAPJGZXFCE-OQLLNIDSSA-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 344.41, ALogP 2.68, HBA 5, HBD 1, PSA 80.58, QED 0.61
Compound (SMILES): CNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: BVEZOYHBNFPUFM-NYRGYODNSA-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 410.47, ALogP 3.38, HBA 5, HBD 2, PSA 93.73, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(CN3CCOCC3)c(-c3ccccc3)c2N)cc1Cl
InChIKey: VBTXNLYSHFFBHR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.9, ALogP 3.92, HBA 5, HBD 1, PSA 56.31, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cccs1
InChIKey: FFJAASKBPYGJIM-TWGQIWQCSA-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 249.29, ALogP 1.71, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=N)n3CC3CCCO3)c(=O)n2c1
InChIKey: HRKLCUBYTOPVFS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.37, ALogP 1.49, HBA 7, HBD 1, PSA 96.17, QED 0.72
Compound (SMILES): C=CCc1cccc(CNc2c(C)cc(C)cc2C)c1O
InChIKey: DONFPCXZFFVJFF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 281.4, ALogP 4.66, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)CSc2nc(O)c3c(C)csc3n2)c1
InChIKey: NAGNFFJDXHYWDG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.45, ALogP 3.44, HBA 7, HBD 2, PSA 84.34, QED 0.53
Compound (SMILES): CCn1ccnc1CN(C)Cc1nc(-c2cccc(Cl)c2)no1
InChIKey: HGSYLZBSKXKEDB-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 331.81, ALogP 3.24, HBA 6, HBD 0, PSA 59.98, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)NC3CCCC3)CC2)cc1
InChIKey: OYHFVSBATDFTMK-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 307.42, ALogP 2.36, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccc(C(F)(F)F)cc1
InChIKey: QOZYLRMIRGWGKN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.39, ALogP 3.63, HBA 7, HBD 2, PSA 93.96, QED 0.66
Compound (SMILES): CSc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: ZGSXAZRGUJZVBY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.41, ALogP 5.1, HBA 3, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2cccs2)cc1
InChIKey: IEOMMXNNYUWXOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.43, ALogP 3.77, HBA 6, HBD 1, PSA 76.86, QED 0.76
Compound (SMILES): O=C(O)CCCC(=O)OCCCCc1cccs1
InChIKey: SLLBJPODWZUPEE-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 270.35, ALogP 2.87, HBA 4, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(=O)c3cc(C(=O)N(CCCOC(C)C)Cc4ccco4)sc3c2c1
InChIKey: URIXKDVBEXJOBD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.55, ALogP 5.1, HBA 5, HBD 1, PSA 75.54, QED 0.39
Compound (SMILES): CC(C)OC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIKey: BYJMITRGJOUKAS-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 356.49, ALogP 4.31, HBA 5, HBD 0, PSA 62.98, QED 0.45