lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)c1OC
InChIKey: XVZVTLMKIYJQQK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.53, ALogP 4.23, HBA 6, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): Cc1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccs2)cc1
InChIKey: HSUGZSYRIOUKLH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.55, ALogP 3.26, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UACONXXWPQMFNU-VMPITWQZSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 289.34, ALogP 1.77, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc(C(C)=O)c1C
InChIKey: NWVMWSMKCZZQFW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.73, ALogP 3.68, HBA 6, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CNCc2ccccc2)ccc1Cl
InChIKey: YHNZPHABBWZYQH-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 381.89, ALogP 2.32, HBA 4, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CCN=C(S)NC1CC2CCCC(C1)N2Cc1ccco1
InChIKey: WCUZGPWNLKYWDA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.46, ALogP 3.06, HBA 3, HBD 2, PSA 40.77, QED 0.51
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1Br
InChIKey: XOIZUCPCKDHMMY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.39, ALogP 3.65, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1ccc(Nc2nc(NN)nc(C)c2[N+](=O)[O-])cc1
InChIKey: DMUBBAGWJVZYLF-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 290.28, ALogP 1.73, HBA 8, HBD 3, PSA 128.23, QED 0.43
Compound (SMILES): CC(C)c1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)cc1
InChIKey: WPXBBXSBMHYACA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.62, ALogP 6.26, HBA 6, HBD 2, PSA 89.26, QED 0.31
Compound (SMILES): O=c1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2sc(-c3ccccc3Cl)nn12
InChIKey: VWQUHJVKFNDRCX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.02, ALogP 2.98, HBA 8, HBD 0, PSA 87.88, QED 0.42
Compound (SMILES): O=C(NC(=S)NC1CCSC1=O)c1cccc([N+](=O)[O-])c1
InChIKey: HEPSVFJQQOUWQL-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 325.37, ALogP 1.23, HBA 6, HBD 2, PSA 101.34, QED 0.49
Compound (SMILES): CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4ccc(OC)cc4)C3=O)CC2=O)cc1
InChIKey: CLEVUAJSJBMNRD-HMAPJEAMSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 509.58, ALogP 3.3, HBA 7, HBD 1, PSA 105.25, QED 0.52
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nnc1-c1ccccc1
InChIKey: MNGCLRPBCYSDKT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 436.58, ALogP 4.7, HBA 7, HBD 0, PSA 61.94, QED 0.28
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2cccs2)cc1
InChIKey: OJNIWUCWEBOZLJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.32, ALogP 2.44, HBA 5, HBD 2, PSA 71.41, QED 0.51
Compound (SMILES): COc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIKey: OOFPRTGQZBMAPC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.86, ALogP 3.98, HBA 7, HBD 2, PSA 102.68, QED 0.43
Compound (SMILES): Cc1cc2nc3c(O)nc(S)nc3nc2cc1NC(=O)C(F)(F)F
InChIKey: JAXKSNSYGBMZPH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.3, ALogP 2.38, HBA 7, HBD 3, PSA 100.89, QED 0.35
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(O)n1
InChIKey: YWQPLNUSTKUJNA-JXMROGBWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.38, ALogP 4.42, HBA 3, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cccnc1
InChIKey: TYKHMTOCAPVWBF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.14, ALogP 4.14, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccco1
InChIKey: WGCKCEJFSNWELP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.32, ALogP 3.85, HBA 4, HBD 1, PSA 59.54, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1
InChIKey: UBNCJLXKXSPKLD-RMKNXTFCSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 318.37, ALogP 2.01, HBA 4, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)COc2ccc(C(C)C)cc2)cc1
InChIKey: LZUOWSCGEIGBPZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.48, ALogP 5.32, HBA 3, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c2ccccc2O1
InChIKey: KYSPSOCTLAOOAT-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 480.58, ALogP 3.98, HBA 4, HBD 0, PSA 56.33, QED 0.67
Compound (SMILES): COc1ccccc1C1N(c2ccc(Cl)cc2)C(=O)C2CCCN21
InChIKey: YSPMFQJSWDVJME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.83, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1noc(C)c1CSc1nnc2ccc3ccccc3n12
InChIKey: NFRGIKMRXSNQRY-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 310.38, ALogP 3.78, HBA 6, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): CC(C)CCCC(C)NS(=O)(=O)Cc1ccccc1
InChIKey: IWXCTWNGWBUVNP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.44, ALogP 3.32, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc(OCC)c1OCC
InChIKey: PSBPLITWFQAGCY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 518.57, ALogP 6.14, HBA 7, HBD 2, PSA 108.26, QED 0.25
Compound (SMILES): CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1c1ccc(F)cc1F
InChIKey: SXAREFYTDXJHBP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.45, ALogP 6.18, HBA 4, HBD 0, PSA 39.92, QED 0.49
Compound (SMILES): Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2nsc3ccccc23)c1
InChIKey: YMNFHNUHUDHWON-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 401.49, ALogP 4.79, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1
InChIKey: XICNUUJMMQQYKH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.57, ALogP 2.98, HBA 11, HBD 1, PSA 124.78, QED 0.3
Compound (SMILES): COc1cccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c1O
InChIKey: MRBXTMMOCBEYPE-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 371.44, ALogP 5.23, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)c1
InChIKey: WHOFLKXOROXVNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.96, ALogP 4.22, HBA 4, HBD 1, PSA 78.19, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2cccc(Cl)c2)cn2c(nc3ccccc32)c1C#N
InChIKey: ULXAXBVPMMVCIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.8, ALogP 4.57, HBA 4, HBD 1, PSA 70.19, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)c(OC)c1OC
InChIKey: QLSGNIVMGZLUJO-WYMLVPIESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OCXOVOKZNMPYRK-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 408.55, ALogP 3.02, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(F)cc2)cc1
InChIKey: HBDLWIRWUWVQGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.44, ALogP 3.17, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1noc(C)c1CSCC(=O)NC1=NCCS1
InChIKey: QMNAIKNJLTVAEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.39, ALogP 1.74, HBA 6, HBD 1, PSA 67.49, QED 0.91
Compound (SMILES): COc1ccc2c(C)nc(Nc3nc(C)c(C)c(O)n3)nc2c1
InChIKey: QQJIYKXTEMDJFM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.35, ALogP 2.8, HBA 7, HBD 2, PSA 93.05, QED 0.77
Compound (SMILES): CC(C)(C)C1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIKey: NZNVRQOLMLSXBJ-PDGQHHTCSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5915.05 nM (pChEMBL 5.230000019073486)
Descriptors: MW 368.46, ALogP 3.25, HBA 6, HBD 2, PSA 127.69, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccccc3)cnn2-c2ccccc2)CC1
InChIKey: ONWZENCHYDNPEG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.58, ALogP 4.92, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(C(C)C)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-]
InChIKey: RMKSSTWBOXCVGW-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 310.38, ALogP 2.23, HBA 2, HBD 2, PSA 69.6, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCOc3cc(C)ccc3C)CC2)cc1
InChIKey: BOGMGTSKBQBHRL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.59, ALogP 3.04, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: CYFYNPPBOZZSBX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.5, ALogP 2.9, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): Cc1ccc2nsnc2c1N(S(C)(=O)=O)S(C)(=O)=O
InChIKey: DSRNDXPEDYIAPB-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 321.41, ALogP 0.73, HBA 7, HBD 0, PSA 97.3, QED 0.83
Compound (SMILES): Cc1cccc(N=C(S)Nc2ccc(N3CCOCC3)cc2)c1C
InChIKey: LKFMODNHNRMNJU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.48, ALogP 4.17, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): COc1cccc(C(=O)N(Cc2ccco2)Cc2cc3cccc(C)c3nc2O)c1
InChIKey: RQZICGXORWQVPT-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 402.45, ALogP 4.69, HBA 5, HBD 1, PSA 75.8, QED 0.51
Compound (SMILES): COC(=O)c1ccc(N=Nc2ccccc2)cc1
InChIKey: SUFXZYCPKGRJIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.26, ALogP 3.89, HBA 4, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CC(C)(C)SC4)cc1
InChIKey: UFOITCXWVADDBD-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 511.69, ALogP 5.33, HBA 8, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NC(C)c1ccccc1
InChIKey: IZOMIQZNOSWCMY-SFQUDFHCSA-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 329.4, ALogP 4.26, HBA 2, HBD 2, PSA 68.68, QED 0.55
Compound (SMILES): Cl.O=C(CN1CCCC1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: DCCAVBGKRITXEO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.42, ALogP 2.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)COc2ccc3c4c(c(=O)oc3c2)CCCC4)cc1
InChIKey: KDIQNAFMXDQUKM-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 442.49, ALogP 2.01, HBA 6, HBD 2, PSA 128.7, QED 0.56
Compound (SMILES): O=C(COC(=O)c1ccncc1)c1ccc(Br)cc1
InChIKey: PMZNDVLPUMUSFT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.14, ALogP 2.88, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCCC3)cc21
InChIKey: PZQJPNLDBUGZCG-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 487.58, ALogP 4.68, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)NC1c1cccs1
InChIKey: OGSIYSLYFZJQBT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.53, ALogP 2.88, HBA 6, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NC(=O)/C=C/c2ccccc2Cl)c1
InChIKey: HBQXDZACPLJTAN-BQYQJAHWSA-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 286.76, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2C)c1N
InChIKey: MKHOUHLOUNWLRM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.44, ALogP 2.62, HBA 6, HBD 3, PSA 114.93, QED 0.61
Compound (SMILES): COC(=O)c1ccc(OCC(=O)c2ccc(C)c(C)c2)cc1
InChIKey: QRRHFIINLITWRK-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 298.34, ALogP 3.35, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1
InChIKey: LFPFGERIHSKTOC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.42, ALogP 2.94, HBA 7, HBD 1, PSA 90.02, QED 0.47
Compound (SMILES): CNC(=O)Cn1c(=O)n(C)c2ccccc21
InChIKey: LYRQCMWXXBZPPE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 219.24, ALogP 0.09, HBA 4, HBD 1, PSA 56.03, QED 0.78
Compound (SMILES): O=C(NN=C(S)Nc1ccc(F)cc1)C1CC1c1ccc(Cl)cc1
InChIKey: NURLVWCSCJBVNO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.85, ALogP 4.01, HBA 2, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12
InChIKey: LJGBXVHATOBKSD-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 486.53, ALogP 4.06, HBA 7, HBD 1, PSA 97.14, QED 0.44
Compound (SMILES): COCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3
InChIKey: BEIYLQNUMAEAIK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 556.64, ALogP 2.48, HBA 10, HBD 2, PSA 130.01, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccncc1
InChIKey: IDQNMTXQXYTHTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 2.86, HBA 6, HBD 1, PSA 98.23, QED 0.85
Compound (SMILES): CCCCCn1cnc2sc(CC)cc2c1=O
InChIKey: LRBFOASROKHCQR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.37, ALogP 3.21, HBA 4, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccncc1
InChIKey: VQKYDFJMHSHZLW-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 230.27, ALogP 1.1, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NC1CCCCCC1
InChIKey: KJOJSZUXSPTENW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.46, ALogP 2.36, HBA 3, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1.O=C(O)C(=O)O
InChIKey: GWTSBYBRPCVHOU-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.54, ALogP 1.15, HBA 6, HBD 1, PSA 102.01, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: IZTOTAQCKOFSRQ-FARCUNLSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  46870 nM (pChEMBL 4.328999996185303)
Descriptors: MW 469.74, ALogP 4.34, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): COc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1[N+](=O)[O-]
InChIKey: OMHVZEMXHGMJGH-SXGWCWSVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.43, ALogP 2.46, HBA 8, HBD 1, PSA 131.74, QED 0.4
Compound (SMILES): CCOC(=O)CNC(=O)CSc1cc(C)nc2ccc(OC)cc12
InChIKey: FDBVHNMUHVYSHA-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 348.42, ALogP 2.32, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): Cc1cc(Oc2nnnn2-c2ccccc2)ccc1Cl
InChIKey: GNDMEGRIQZBWAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.72, ALogP 3.42, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): CC(C)CNC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: QJCOHAOARSBYBK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.53, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1
InChIKey: BRDZRZRGCCRDSH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.5, ALogP 2.5, HBA 5, HBD 0, PSA 58.44, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1ccc(C)cc1
InChIKey: KSJUEQXJBAWXPY-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 404.47, ALogP 4.45, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)c1
InChIKey: DTSNFUOLKIXMIH-WJDWOHSUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.5, ALogP 3.23, HBA 7, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
InChIKey: NZUNUTJCHKWAGA-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 314.73, ALogP 3.75, HBA 5, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2)sc2c1CCC2
InChIKey: FQJZYDMXWOHAEP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.34, ALogP 3.36, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): Cc1cccc(-c2nsc(SCC(=O)NCc3ccco3)n2)c1
InChIKey: MRMBISCTQKBUGF-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 345.45, ALogP 3.52, HBA 6, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIKey: NDMDTEZBZQAZBI-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 258.36, ALogP 3.57, HBA 3, HBD 0, PSA 27.05, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c(OC)c1
InChIKey: ADSMQVJAZHSKTR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.45, ALogP 2.42, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COc1ccc(C2CC(=O)c3c(C)nc(N4CCN(c5ccccc5)CC4)nc3C2)cc1
InChIKey: CZFKPWXCBHDEBY-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 428.54, ALogP 4.03, HBA 6, HBD 0, PSA 58.56, QED 0.63
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1F
InChIKey: VSPAZXHEQPYYBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 3.05, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(C)=O
InChIKey: JYBFDLVZSCQIPE-GOEBONIOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.33, ALogP 1.95, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1cccc2ncccc12
InChIKey: MVHIDAAWPPJTSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.21, ALogP 4.26, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CCCC/C=C/C(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: JQFQHHGZEVGIFP-LFIBNONCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 6.57, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(C(c4ccccc4)c4ccccc4)C3)CC2)cc1
InChIKey: JSZIUCFPBCTRPP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.61, ALogP 5.8, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): CN1CCCN(Cc2ccccc2Br)CC1
InChIKey: AUBPAHGOPMKHON-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 283.21, ALogP 2.59, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cn1
InChIKey: RKKGWKZXEZNDFI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.81, ALogP 1.2, HBA 6, HBD 2, PSA 114.46, QED 0.69
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(OC)c1
InChIKey: SLHDNIDGJASXKC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.46, ALogP 3.53, HBA 8, HBD 2, PSA 97.47, QED 0.26
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: RQYDCAXLKOYPFU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.25, ALogP 2.89, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): Cn1c(CNC2CCCCC2)nc2ccccc21
InChIKey: UQKKSTITHUVMOF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 243.35, ALogP 3, HBA 3, HBD 1, PSA 29.85, QED 0.9
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc2ccccc2c1
InChIKey: RIROOOUOYJLHEU-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 315.33, ALogP 4.2, HBA 3, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1
InChIKey: YMFOGQWNWPIQJK-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 336.4, ALogP 4.92, HBA 4, HBD 0, PSA 43.08, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: XYBXBICLAGUPIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.53, ALogP 5.01, HBA 5, HBD 1, PSA 76.13, QED 0.49
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: NIOGWCILWSOXMN-QCQHNXPQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 868.09, ALogP 1.56, HBA 10, HBD 11, PSA 299.96, QED 0.07