lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(SCc2ccccc2)nnc1-c1c[nH]c2ccccc12
InChIKey: WXVIIRPVCSPCFQ-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 320.42, ALogP 4.26, HBA 4, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCCC1
InChIKey: XJQUKQXYCHSJAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.95, ALogP 3.25, HBA 6, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C1c1ccccc1)Sc1ccccc12
InChIKey: WFRGAJSHSLBCNP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.4, ALogP 3.83, HBA 5, HBD 1, PSA 76.84, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cnn3ccccc23)CC1
InChIKey: CZXARAKPVMJTDE-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 316.36, ALogP 1.69, HBA 5, HBD 1, PSA 75.94, QED 0.93
Compound (SMILES): CCCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: CTMFWSUTSOKYKE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.52, ALogP 3.27, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): O=C1CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2N1
InChIKey: MAKHMWVGFUZMOU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 525.51, ALogP 2.63, HBA 6, HBD 1, PSA 113.09, QED 0.6
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccccc1
InChIKey: PCUFYBTVHKXEED-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 393.48, ALogP 4.25, HBA 5, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccccc1
InChIKey: HXHUTGXEPDQJSH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.51, ALogP 2.23, HBA 7, HBD 0, PSA 78.59, QED 0.63
Compound (SMILES): COc1cccc(CN(C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1
InChIKey: JFAQTWDEPZRJQV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.48, ALogP 4.02, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): On1c(-c2ccco2)nc2c1CCc1nonc1-2
InChIKey: GIXNHJLKTRCKLW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 244.21, ALogP 1.53, HBA 7, HBD 1, PSA 90.11, QED 0.65
Compound (SMILES): CCc1cccc(-n2nnc(-c3nc(-c4ccccc4Cl)no3)c2N)c1
InChIKey: DTYGDDXZPIOIRH-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 366.81, ALogP 3.78, HBA 7, HBD 1, PSA 95.65, QED 0.59
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)c1
InChIKey: DOIUDKLZPPWUOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.57, ALogP 3.3, HBA 8, HBD 1, PSA 114.1, QED 0.45
Compound (SMILES): CSCCC(NC(=O)c1ccc(C)o1)C(=O)O
InChIKey: HOVMFGCJNPRZGK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.31, ALogP 1.52, HBA 4, HBD 2, PSA 79.54, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccc(Cl)nn1
InChIKey: PWRWUQSLPOHEMA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.8, ALogP 2.9, HBA 6, HBD 0, PSA 78.38, QED 0.63
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1ccccc1
InChIKey: DZRLXYSHWWEOKV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.85, ALogP 2.79, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): COc1cc(Cl)c(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c(OC)c1
InChIKey: PJAQQCBPKJDALF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.9, ALogP 4.69, HBA 6, HBD 1, PSA 90.66, QED 0.58
Compound (SMILES): CC(=O)Oc1cc(-c2coc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3c2=O)cc(OC(C)=O)c1OC(C)=O
InChIKey: VFQVOTVAPPYKEC-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 570.46, ALogP 3.01, HBA 14, HBD 0, PSA 188.01, QED 0.3
Compound (SMILES): COc1cc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc(OC)c1OC
InChIKey: WXKKGICKOSCNHB-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 380.32, ALogP 4.45, HBA 6, HBD 0, PSA 66.61, QED 0.65
Compound (SMILES): C=CCOc1ccc2ccccc2c1CNn1cnnc1S
InChIKey: AAWOANXTFBEDHG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.4, ALogP 3.03, HBA 6, HBD 2, PSA 51.97, QED 0.54
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)n1
InChIKey: RZNANQTUSXLYPY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.5, ALogP 3.34, HBA 9, HBD 1, PSA 107.21, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)cc1
InChIKey: LISDICLGORNIPN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.96, ALogP 4.22, HBA 4, HBD 1, PSA 78.19, QED 0.54
Compound (SMILES): Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: LEGVOOIPLYSLHO-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 467.91, ALogP 2.54, HBA 6, HBD 2, PSA 105.44, QED 0.56
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1
InChIKey: NNPTVOAPCLAZEE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.36, ALogP 3.21, HBA 5, HBD 1, PSA 85.61, QED 0.73
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)sc3nc12
InChIKey: HDOHTIGJTWUHHZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.44, ALogP 3.19, HBA 5, HBD 1, PSA 63.47, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)CC(C)N2S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1
InChIKey: WUCDUPDORKWNCY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.5, ALogP 3.38, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)n1
InChIKey: QDBARIVILUDAKW-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 813.06, ALogP 2.04, HBA 16, HBD 3, PSA 200.24, QED 0.07
Compound (SMILES): COC(=O)c1ccc(Cn2nnc3sc4c(c3c2=O)CCC(C)C4)cc1
InChIKey: XHYFZGFCVGRBIS-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 369.45, ALogP 2.81, HBA 7, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1
InChIKey: GUDWBWAYBVOVFH-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 484.6, ALogP 4.36, HBA 7, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)c(C#N)c1C
InChIKey: RSKJKNLLFZOYKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.58, ALogP 4.37, HBA 8, HBD 1, PSA 115.87, QED 0.39
Compound (SMILES): CN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccccc2)CC1
InChIKey: QQIMTPNEIOSTBG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 416.45, ALogP 3.08, HBA 6, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZGOPGFQEYJOMCW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.98, ALogP 4.07, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)NCc2cccc3ccccc23)cc1
InChIKey: KTBARTGPLSGVLG-DTXPUJKBSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.58, ALogP 6.22, HBA 5, HBD 1, PSA 66.02, QED 0.29
Compound (SMILES): CCNc1ccc(N=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: KMEDWEBXYFFHFO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.41, ALogP 4.33, HBA 6, HBD 1, PSA 63.68, QED 0.71
Compound (SMILES): Cc1nc2oc(C(=O)c3ccc(Br)cc3)c(N)c2c2c1COC(C)(C)C2
InChIKey: IXYBBSZDBKTHRH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.29, ALogP 4.56, HBA 5, HBD 1, PSA 78.35, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: PNLBLVFGFWOTCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.37, ALogP 3.03, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COc1ccc(CCC(=O)NCc2cnn(C)c2)cc1
InChIKey: PCLLSOPXYTZHDL-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 273.34, ALogP 1.68, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): COc1ccc2[nH]cc(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1
InChIKey: IZPLFMIPIZZAAU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.36, ALogP 2.71, HBA 4, HBD 2, PSA 99.7, QED 0.68
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccccc3)ccc21
InChIKey: WYPGWADLJAEDEV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.45, ALogP 3.81, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCCO3
InChIKey: WLKZPZXCBHPBJS-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 355.42, ALogP 2.59, HBA 6, HBD 0, PSA 75.45, QED 0.79
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc2c(c1)OCO2
InChIKey: FGGKTXOIFZTBKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.36, ALogP 3.49, HBA 6, HBD 1, PSA 65.5, QED 0.77
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21
InChIKey: ARLOQRQBSZFSPO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 525.03, ALogP 3.84, HBA 7, HBD 2, PSA 102.2, QED 0.37
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccc(OC)cc1
InChIKey: DEIAJQFQZHNIHG-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 506.6, ALogP 2.65, HBA 8, HBD 1, PSA 142.08, QED 0.42
Compound (SMILES): N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: WVOXRYIKDPXAGZ-QPEQYQDCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.76, ALogP 2.97, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): COC(=O)CSc1nnc(S)s1
InChIKey: NBWYIYZKINGBAC-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 222.32, ALogP 1.09, HBA 7, HBD 1, PSA 52.08, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)NC1=O
InChIKey: GZGZRNVWFMRFIZ-XFFZJAGNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.84, ALogP 3.32, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)cc2OC)C(C#N)=C(N)O1
InChIKey: WDTJEMBCCFOELH-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 416.43, ALogP 2.28, HBA 9, HBD 1, PSA 130.1, QED 0.63
Compound (SMILES): Cc1c(C(=O)OCCN2CCCCC2)oc2ccccc12.Cl
InChIKey: LOVXXQBEUFUKET-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.36, ALogP 3.38, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)C1(c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HDEKXLMZXVMBAS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.46, ALogP 4.8, HBA 4, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): O=C(C[n+]1ccncc1)c1ccccc1.[Br-]
InChIKey: LATAPHUANPKTTI-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 199.23, ALogP 1.25, HBA 2, HBD 0, PSA 33.84, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)cc2)c1N
InChIKey: SOMOXYDLSNVMID-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.44, ALogP 2.46, HBA 7, HBD 3, PSA 124.16, QED 0.57
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1
InChIKey: ZFBABBJJXFUCEW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.42, ALogP 5.36, HBA 6, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1)C1CCN(Cc2ccc(SC)cc2)CC1.O=C(O)C(=O)O
InChIKey: LJYYJGPUEGUWER-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.56, ALogP 4.9, HBA 3, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2c(C)noc2C)ccc1OC(F)F
InChIKey: GNMJUQYERWLERH-FNORWQNLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.32, ALogP 3.66, HBA 6, HBD 0, PSA 70.79, QED 0.56
Compound (SMILES): NC(=O)c1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1
InChIKey: VPDRTZCIBNYZIN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 299.72, ALogP 3.16, HBA 4, HBD 1, PSA 82.01, QED 0.81
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(-c3ccc(Cl)cc3)cc2n1
InChIKey: LBWXGTQFJVDTDK-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 331.76, ALogP 2.86, HBA 6, HBD 1, PSA 76.72, QED 0.74
Compound (SMILES): N#CC1(C#N)C(C(N)=O)C1c1ccc(Cl)cc1
InChIKey: JYQNCAXINRLPRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.67, ALogP 1.57, HBA 3, HBD 1, PSA 90.67, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(=NNc2nc3ccccc3s2)CC1
InChIKey: WGGLQAYGTLGRHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.4, ALogP 3.32, HBA 6, HBD 1, PSA 66.82, QED 0.88
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCCCCC1
InChIKey: KPXGJEBXBLUKGG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.93, ALogP 5.21, HBA 5, HBD 0, PSA 63.41, QED 0.58
Compound (SMILES): Cc1oc(C(=O)Nc2ccc(C(=O)O)cc2)cc1COc1ccccc1
InChIKey: DJTIVUUPRNZGOJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.36, ALogP 4.12, HBA 4, HBD 2, PSA 88.77, QED 0.7
Compound (SMILES): COc1ccc2nc(NC(=O)c3cnccn3)sc2c1
InChIKey: IFJFOLOYHFRQBP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.32, ALogP 2.35, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1OC
InChIKey: HQRXJYKGUASHGB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.48, ALogP 5.5, HBA 5, HBD 1, PSA 56.37, QED 0.47
Compound (SMILES): Cc1nc(CCNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)sc1C
InChIKey: LFBMESWHMDTUFT-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 409.87, ALogP 4.09, HBA 6, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)ccc21
InChIKey: IDABELCRQQIFNK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 510.66, ALogP 2.74, HBA 5, HBD 0, PSA 81.24, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)CC1
InChIKey: USORFARWKLUVEX-VBKFSLOCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.45, ALogP 2.05, HBA 6, HBD 1, PSA 96.02, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2cccnc2)c(C)c1
InChIKey: CCUGLDMUHTVGOJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 721.07 nM (pChEMBL 6.139999866485596)
Descriptors: MW 446.56, ALogP 4.31, HBA 9, HBD 0, PSA 77.97, QED 0.37
Compound (SMILES): Cc1ccc(CNc2nc(C)cs2)cc1
InChIKey: JZVMSBHQEODILK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.32, ALogP 3.37, HBA 3, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCC1C
InChIKey: BJKKIOXUJOGZMN-WUJWULDRSA-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 304.39, ALogP 2.35, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN[C@H]2CCCCNC2=O)C[C@H](C)O1
InChIKey: IJCDHQNWDVWVTN-LZWOXQAQSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.94, ALogP 2, HBA 6, HBD 2, PSA 87.97, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCOCC2)cc1OC
InChIKey: HLNQMGCBKHBAGN-PKNBQFBNSA-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 419.48, ALogP 3.43, HBA 6, HBD 0, PSA 65.82, QED 0.57
Compound (SMILES): COc1cc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: OORASJWAGCYFHF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.49, ALogP 3.24, HBA 6, HBD 1, PSA 89.99, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc2c(C)c(C)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: MDERRFFRKIETRV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 477.55, ALogP 4.36, HBA 8, HBD 2, PSA 123.17, QED 0.38
Compound (SMILES): Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(NCCN(C)C)c1C
InChIKey: GTCJGLXECMCTOG-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 343.86, ALogP 3.64, HBA 5, HBD 1, PSA 45.46, QED 0.77
Compound (SMILES): CNC(=Nc1cccc(OC)c1)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: MEFXYYLWQCDKQQ-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 413.46, ALogP 2.67, HBA 6, HBD 2, PSA 108.3, QED 0.44
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)c1
InChIKey: XWJSUGNRKCJMLM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.27, ALogP 2.67, HBA 4, HBD 1, PSA 60.33, QED 0.94
Compound (SMILES): COC(=O)c1cc(C)sc1N=C(S)N1CCN(CCc2ccccc2)CC1
InChIKey: KBDGOXDDVTYIJH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.57, ALogP 3.62, HBA 5, HBD 1, PSA 45.14, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)c1ccc2sc3ccccc3c2c1
InChIKey: UBCRYOFHBJOPSS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.34, ALogP 4.1, HBA 3, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)nc1C(=O)O
InChIKey: QCHCGRZRBHMDMN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.65, ALogP 1.93, HBA 4, HBD 1, PSA 68.01, QED 0.87
Compound (SMILES): O=C(Nc1nncs1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: FITJIWGBXPINGH-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.46, ALogP 2.54, HBA 6, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): CC(=O)N1CCN2C(=O)C1CCCC(=O)c1cc(C(C)C)ccc12
InChIKey: PKDZTOKRURWZRV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 328.41, ALogP 2.74, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): NC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1
InChIKey: CNDYPYHIMMYLHA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.67, ALogP 2, HBA 2, HBD 2, PSA 75.95, QED 0.82
Compound (SMILES): COc1cccc2[nH]c(C(=O)NC(C)c3ccccc3)cc12
InChIKey: BRQNMBXHAQRIOV-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.35, ALogP 3.67, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): COc1ccc(C2C(C(=O)OCC(=O)N3CCCCC3)CCC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: YCTJMJZFSGZSJA-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 480.56, ALogP 3.74, HBA 6, HBD 0, PSA 85.38, QED 0.56
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccccc1Cl
InChIKey: XHFDAASWEKNZNM-ACCUITESSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.75, ALogP 2.83, HBA 7, HBD 1, PSA 85.42, QED 0.88
Compound (SMILES): CC(C)c1ccc(NC(S)=NNC(=O)C2CC2)cc1
InChIKey: MMGMRZRNWCFNNP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.39, ALogP 2.95, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1
InChIKey: PXUMPNLLASGJTF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.34, ALogP 4.71, HBA 4, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): CC1(C)N=C(SCC(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NDDABUUHTWQCPY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.89, ALogP 4.65, HBA 4, HBD 1, PSA 53.82, QED 0.85
Compound (SMILES): Clc1c(CSc2nc3ccccc3o2)nc2sccn12
InChIKey: OTIAKHIRDYQMPT-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.81, ALogP 4.48, HBA 6, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)CCNc2ccc(Cl)cc2)o1
InChIKey: VLAWLVRLAGICJY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.72, ALogP 3.93, HBA 3, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(Cc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21
InChIKey: ADHZMOYUJKFKSE-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 358.53, ALogP 6.49, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CCC(NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1)c1ccc(C(C)C)cc1
InChIKey: ZKXPVBFMXGXDAG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.49, ALogP 4.84, HBA 5, HBD 1, PSA 90.06, QED 0.43