lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1
InChIKey: CQUTWFIMAOEGFZ-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 401.54, ALogP 1.99, HBA 5, HBD 2, PSA 95.32, QED 0.75
Compound (SMILES): CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nnc1-c1cccs1
InChIKey: WJECSQJCJUUFHH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 42693.84 nM (pChEMBL 4.369999885559082)
Descriptors: MW 390.49, ALogP 3.23, HBA 8, HBD 1, PSA 90.02, QED 0.47
Compound (SMILES): Nc1nnc(CCc2ccccc2)s1
InChIKey: HSTFNSVDVOLQQH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.29, ALogP 1.91, HBA 4, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CC(CCc1ccco1)NC(=O)Nc1cccc(F)c1
InChIKey: NUPIGJNDOAYXQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 276.31, ALogP 3.56, HBA 2, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIKey: JPPZFMHAKTTZSB-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 490.59, ALogP 4.25, HBA 9, HBD 1, PSA 131.25, QED 0.43
Compound (SMILES): Cc1cc(O)c(C(c2ccc(Cl)cc2)N2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccco1
InChIKey: DZEQQQBGKFPVML-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 490, ALogP 5.07, HBA 6, HBD 1, PSA 61.85, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cccc1[N+](=O)[O-]
InChIKey: KRLRLLAUMXTMBA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.4, ALogP 2.59, HBA 6, HBD 0, PSA 85.15, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N
InChIKey: FEQAQKXPWHKXDV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.59, ALogP 5.82, HBA 6, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): Br/C(=N\N=c1/nn[nH][nH]1)c1ccncc1
InChIKey: WSTGRRRGPJCORP-POHAHGRESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.08, ALogP 0.19, HBA 5, HBD 2, PSA 94.97, QED 0.6
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1
InChIKey: XVCMSMHFHAVUBT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 489.62, ALogP 2.48, HBA 8, HBD 1, PSA 104.09, QED 0.59
Compound (SMILES): CCC(C)c1ccc(NC(S)=NCc2ccccn2)cc1
InChIKey: LAMHBMMHCLQIKD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.44, ALogP 4.49, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: JQTNPGCWKXTRTO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.38, ALogP 4.56, HBA 5, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): O=C(COc1cccc2ccccc12)Nc1ccc(Cl)cc1C(=O)O
InChIKey: JGBZPKPCLDMFCI-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 355.78, ALogP 4.21, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): CC(=O)N(Cc1ccco1)c1nc(C(=O)Nc2ccc(Cl)cc2)c(C)s1
InChIKey: FNJAPGWTSONLMK-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.86, ALogP 4.5, HBA 5, HBD 1, PSA 75.44, QED 0.7
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(C(CCN4CCOCC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1
InChIKey: WDNBAIVCBMDRDB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 560.69, ALogP 5.07, HBA 8, HBD 0, PSA 69.7, QED 0.25
Compound (SMILES): CC(=O)N[C@H](c1ccccc1)[C@@]1(C)C[C@@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIKey: CYCMCGJPKRYQDF-KPPCOUORSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.52, ALogP 5.32, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: AKPILHYUXCNMPO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.4, ALogP 3.9, HBA 4, HBD 3, PSA 104.73, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2c3ccccc3[s+]([O-])c2c1
InChIKey: BBSNLPXHXFJCJE-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 245.26, ALogP 3.63, HBA 3, HBD 0, PSA 66.2, QED 0.37
Compound (SMILES): Cc1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cccc1-c1nc2ncccc2o1
InChIKey: ZFRPXZSATDEAOK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.49, ALogP 6.22, HBA 6, HBD 1, PSA 98.23, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cs1
InChIKey: DGNWMMBIQMQHLG-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 27292 nM (pChEMBL 4.559999942779541)
Descriptors: MW 489.53, ALogP 3.3, HBA 9, HBD 1, PSA 145.57, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2N)cc1
InChIKey: SFJFZHXIEZODKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.29, ALogP 2.45, HBA 4, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
InChIKey: JLGKQTAYUIMGRK-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.78, ALogP 7.02, HBA 4, HBD 0, PSA 27.05, QED 0.32
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: YMYTWVSLKXKHAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.47, ALogP 3.41, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1cc2nc(CS)[nH]c2cc1C
InChIKey: PXPXXPJORACKKN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.29, ALogP 2.61, HBA 2, HBD 2, PSA 28.68, QED 0.67
Compound (SMILES): CC(C)c1nnc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)s1
InChIKey: CKELAGJMAWSHKC-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 491.54, ALogP 4, HBA 9, HBD 1, PSA 114.8, QED 0.5
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3cccs3)cs2)c1
InChIKey: GIMILDAUTYUWIL-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 318.42, ALogP 4.63, HBA 6, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(C3CCCCC3)cc2)CC1
InChIKey: UDTPKLWVQRFEBN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 18924 nM (pChEMBL 4.71999979019165)
Descriptors: MW 463.62, ALogP 5.06, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: YRPHEWXWDWKTSL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.81, ALogP 3.89, HBA 4, HBD 2, PSA 101.34, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: INOXQVHSHNCMCB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.27, ALogP 3.6, HBA 5, HBD 1, PSA 73.59, QED 0.79
Compound (SMILES): Cc1ccc(O)c2c1C1C=CCC1C(C(=O)O)N2
InChIKey: RINMPOOTTDUKKJ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 2.24, HBA 3, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): OC(Cc1ccccc1)(Cc1ccccc1)c1ccccc1
InChIKey: LPKALOWBSKZKPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.39, ALogP 4.36, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)sc2n1
InChIKey: LSRCNJCFUYNBMB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.53, ALogP 5.24, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): O=C1/C(=C/c2cccs2)Cc2ccccc21
InChIKey: YHECXULPVMYYFC-PKNBQFBNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 226.3, ALogP 3.57, HBA 2, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: DUHBPZCZXDNWHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.37, ALogP 4.32, HBA 5, HBD 1, PSA 85.34, QED 0.55
Compound (SMILES): CCCN(CCC)c1[nH]cnc2ncnc1-2
InChIKey: ZUASHJRECBALLE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 219.29, ALogP 1.93, HBA 4, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): O=C(C1CCCCC1)N(Cc1nc(O)c2c3c(sc2n1)CCCC3)Cc1cccs1
InChIKey: CDODWQHAYWCATG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.62, ALogP 5.45, HBA 6, HBD 1, PSA 66.32, QED 0.57
Compound (SMILES): Cc1nn2c(CN(C(=O)c3ccco3)c3ccccc3)nnc2c2ccccc12
InChIKey: FWNITMUEKZWYPS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.41, ALogP 4.03, HBA 6, HBD 0, PSA 76.53, QED 0.47
Compound (SMILES): COc1ccccc1-c1nc(SCc2ccc(C(=O)O)cc2)n[nH]1
InChIKey: OVNTYFIQXSCCBH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 341.39, ALogP 3.47, HBA 5, HBD 2, PSA 88.1, QED 0.67
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)cc1
InChIKey: UFHHXODVLHXSSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.51, ALogP 3.58, HBA 6, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: FASAZEVYIUJMAE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.43, ALogP 3.54, HBA 7, HBD 0, PSA 74.83, QED 0.45
Compound (SMILES): Cc1nnc(NC(=O)CSCc2cc(=O)c3ccccc3[nH]2)s1
InChIKey: ILKSMAFYONQIQV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.44, ALogP 2.56, HBA 6, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): C=CCNC(=O)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: HFEKMGSBRKRHBO-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.44, ALogP 2.75, HBA 6, HBD 2, PSA 85.35, QED 0.51
Compound (SMILES): O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Br)cc1
InChIKey: JVWXUQOXNQXSLR-UHFFFAOYSA-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  5547.94 nM (pChEMBL 5.25600004196167)
Descriptors: MW 463.33, ALogP 5.38, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)c1
InChIKey: CLLAEYLNZBEXAK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.51, ALogP 2.96, HBA 8, HBD 0, PSA 87.07, QED 0.46
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)c1cccnc1
InChIKey: VSNOHPSYIOGHQU-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 273.32, ALogP 1.91, HBA 4, HBD 3, PSA 74.25, QED 0.58
Compound (SMILES): COCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: IKOKZITWPGSQRG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.45, ALogP 0.91, HBA 9, HBD 1, PSA 108.21, QED 0.44
Compound (SMILES): COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12
InChIKey: YQBNJPACAUPNLV-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 258.27, ALogP 3.67, HBA 4, HBD 0, PSA 52.58, QED 0.66
Compound (SMILES): CCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1
InChIKey: XFEARCQMKYYFAK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.49, ALogP 3.56, HBA 4, HBD 0, PSA 60.23, QED 0.82
Compound (SMILES): COc1ccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc2c1.Cl
InChIKey: DIOHILNSWLBSTO-BXTVWIJMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.53, ALogP 3.97, HBA 6, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): COC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)o1
InChIKey: PTCFPQFBIUFIAV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.5, ALogP 3.64, HBA 8, HBD 1, PSA 90.82, QED 0.66
Compound (SMILES): CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12
InChIKey: FXGRDROLNVINQT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.51, ALogP 3.67, HBA 5, HBD 1, PSA 74.13, QED 0.82
Compound (SMILES): COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccc(C)cc4s3)o2)cc(OC)c1OC
InChIKey: LGOHZHJHPBHSLM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.6, ALogP 3.67, HBA 11, HBD 2, PSA 137.7, QED 0.29
Compound (SMILES): CCN1CCN(CCOc2cccc(Oc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: ZPYLAHBJAQAYQT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 326.44, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCN(c3ccccc3OC)CC2)no1
InChIKey: VUFJATPDGALNBM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.44, ALogP 3.32, HBA 6, HBD 0, PSA 68.04, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC(C)(C)OC2
InChIKey: DXLQEGZBDUQZGB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 373.47, ALogP 4.34, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COC1(c2ccccc2)N=C(S)NN=C1c1ccccc1
InChIKey: DLZOPWMAVKTXDW-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 297.38, ALogP 2.78, HBA 4, HBD 2, PSA 45.98, QED 0.86
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
InChIKey: KLNIVQJXNKLWIK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.52, ALogP 3.27, HBA 6, HBD 1, PSA 92.26, QED 0.76
Compound (SMILES): COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Br)c1O
InChIKey: JNZSQGFQTPSVAW-GHXNOFRVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of N-terminal 8His-tagged human SIRT5 (34 to 302 residues) expressed in Escherichia coli Rosetta2 (DE3) using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 19840 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.2, ALogP 3.35, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): COc1cc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc(OC)c1OC
InChIKey: YCFAVEFIPXYTNW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.49, ALogP 4.71, HBA 6, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): COC(=O)C1C(c2ccccc2)C(C(=O)N2CCN(C)CC2)C1c1ccccc1
InChIKey: HZUPVYCEFDDLAF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.5, ALogP 2.75, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cnc2n(c1=O)CCS2
InChIKey: INEISHAGJAJWBC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.82, ALogP 1.97, HBA 5, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(COCC(F)(F)C(F)F)cc1
InChIKey: NWELHOQLZPPZGR-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 349.32, ALogP 3.01, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2ccccc21
InChIKey: KDWMZAMPEFFRTM-DHZHZOJOSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.3, ALogP 3.24, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): CCc1sc(NC(=O)CN2CCOCC2)nc1-c1ccccc1
InChIKey: BYQFDCCTQNGKCH-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 331.44, ALogP 2.64, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCOC(=O)c1cnc(SCc2cccc(C)c2)nc1N
InChIKey: BLDAULFEUGVSEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.39, ALogP 2.84, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: QMIQZQKVYNHIMN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 542.59, ALogP 4.41, HBA 8, HBD 0, PSA 90.68, QED 0.32
Compound (SMILES): O=C(CCC1CCCCC1)NCc1cccs1
InChIKey: OTEFSTREWPUWLO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.39, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: HIKSDBXOPYKUQF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 313.36, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NTHHGWYJWMQMIF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 417.51, ALogP 2.28, HBA 6, HBD 0, PSA 61.8, QED 0.65
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1ccc(C)cn1)C(F)(F)F
InChIKey: NLHBGCHKKKDCBD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.26, ALogP 1.37, HBA 5, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): COC(=O)CCSCC(=O)Nc1nnc(C)s1
InChIKey: VOVSGYBOYDCYQN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.36, ALogP 1.08, HBA 7, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIKey: OHSCKUZLJMLENR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 286.36, ALogP 2.87, HBA 5, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc(Br)cc2)cc1
InChIKey: WFKARQGQMJWJHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 321.24, ALogP 4.79, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CN(C)C=O.N#Cc1ccccc1OCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: RQGZPTKWYIYFJX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.42
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)cc1
InChIKey: RCAXOPGKGAPBCK-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 400.55, ALogP 3.04, HBA 6, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: CZGJRTDMBLVGDE-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 484.55, ALogP 3.38, HBA 6, HBD 1, PSA 91.84, QED 0.55
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)O)s2)cn1
InChIKey: LIUNTKAXHWHUDL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.25, ALogP 2.09, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccccc1-c1ccccc1
InChIKey: SXUBNRPBRXDJNF-ZHACJKMWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.28, ALogP 2.93, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): C[C@]1(C(=O)NCCc2c[nH]c3ccccc23)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1
InChIKey: GARAYVIASXFONQ-SETSBSEESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 463.58, ALogP 4.91, HBA 2, HBD 2, PSA 65.2, QED 0.38
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3cccc(OC)c3)c(N)c12
InChIKey: VBDPUHIZOMAOEN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.44, ALogP 3.59, HBA 6, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2N)cc1
InChIKey: GVXKPLWVYHDZKI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 312.37, ALogP 3.43, HBA 4, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIKey: UNDFZBNKRLKXPJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.61, ALogP 4.68, HBA 6, HBD 1, PSA 103.16, QED 0.43
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3nc(-c4ccc(F)cc4)ns3)c(C)c2c1
InChIKey: ZTGFCYZOAJZHLZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.43, ALogP 5.21, HBA 5, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): CS(=O)(=O)n1nc(OC(=O)c2cccc3ccccc23)cc1N
InChIKey: RFTJCFGMMZXUCL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.35, ALogP 1.65, HBA 7, HBD 1, PSA 104.28, QED 0.73
Compound (SMILES): Cn1nnnc1SCC(=O)N1CCc2ccccc2C1
InChIKey: QJBLCFSCBCSNNR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.36, ALogP 0.89, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): Cc1cc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)nc(C)n1
InChIKey: HTENBYCZJPUMAQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.59, ALogP 4.27, HBA 4, HBD 0, PSA 52.08, QED 0.77
Compound (SMILES): C/C=C/c1ccc(OCC(=O)OCc2csc(Nc3ccc(C)cc3)n2)c(OC)c1
InChIKey: QPFFYMQSRLDWGN-SNAWJCMRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.52, ALogP 5.36, HBA 7, HBD 1, PSA 69.68, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)c(OC)c1
InChIKey: KGTIDTQYKZUZTH-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.48, ALogP 2.04, HBA 6, HBD 2, PSA 83.14, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RCVCBRYJFHFWAC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.55, ALogP 4.26, HBA 3, HBD 0, PSA 60.93, QED 0.62