lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(Nc2ccc(Br)cc2)c1Br
InChIKey: OTGNTNJDQUBUQL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.04, ALogP 4, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: TUKVDCXRZGGUJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 4.5, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.OCCNCCSc1ccc(Cl)cc1
InChIKey: WBYKFMNHMRAJHC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 231.75, ALogP 2.01, HBA 3, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1ccco1
InChIKey: AWEFIAYVGFZNOT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.74, ALogP 3.06, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)n3cnc4ccccc43)c3ccccc3n2)cc1C
InChIKey: SWPXLZPLOMDYQR-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 377.45, ALogP 5.56, HBA 4, HBD 0, PSA 47.78, QED 0.4
Compound (SMILES): O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1cccc([N+](=O)[O-])c1
InChIKey: RPBMFDLLSMDJII-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.89, ALogP 5.1, HBA 6, HBD 1, PSA 85.13, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1C
InChIKey: VRVRLVRCPRHMCY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.38, ALogP 4.77, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)s1
InChIKey: ACGQRLWTIKUQKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.45, ALogP 3.47, HBA 7, HBD 1, PSA 90.14, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIKey: TUEXAXXRRLPMAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.38, ALogP 2.66, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)C1CCCCC1
InChIKey: SUILEKBBLIRPOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.32, ALogP 1.87, HBA 6, HBD 0, PSA 74.08, QED 0.81
Compound (SMILES): CC(=O)C(=NNc1cc(C)ccc1O)C(C)=O
InChIKey: WLLWILAMNKJKHT-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 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 234.25, ALogP 1.65, HBA 5, HBD 2, PSA 78.76, QED 0.36
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C
InChIKey: XWJPXPHRQJXYOU-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 423.51, ALogP 4.15, HBA 7, HBD 0, PSA 75.35, QED 0.4
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc([N+](=O)[O-])c1
InChIKey: GUZZADMBHQNVTA-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 9062 nM (pChEMBL 5.039999961853027)
Descriptors: MW 262.29, ALogP 2.33, HBA 6, HBD 1, PSA 73.85, QED 0.4
Compound (SMILES): CCC(=S)/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-].[Na+]
InChIKey: IAHRCIOQHLPWEY-HBPAQXCTSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.56, ALogP 4.65, HBA 5, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): OC(CNCC1(N2CCCCC2)CCCCC1)COc1ccc(Cl)cc1Cl
InChIKey: OASGMNNTOQISCE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.41, ALogP 4.51, HBA 4, HBD 2, PSA 44.73, QED 0.66
Compound (SMILES): Cc1cc(Br)c2nc3c(c(C(=O)O)c2c1)CCCCC3
InChIKey: SMLFVHZWGKWRSD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 334.21, ALogP 4.27, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIKey: ZUFSHMVDVFUFHP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.85, ALogP 3.36, HBA 3, HBD 1, PSA 62.4, QED 0.88
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cc(C)on3)no2)c1
InChIKey: QJBHGPNSICGIEU-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.29, ALogP 2.9, HBA 6, HBD 1, PSA 90.39, QED 0.8
Compound (SMILES): CN(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Cc1ccc(Br)cc1
InChIKey: RJKKRAFZPKQIEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.67, ALogP 4.08, HBA 4, HBD 1, PSA 75.48, QED 0.57
Compound (SMILES): Cn1cccc1C1NC(=O)c2c(sc3c2CCC(C(C)(C)C)C3)N1
InChIKey: ZSTBQKWZKLTCTE-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 343.5, ALogP 4.09, HBA 4, HBD 2, PSA 46.06, QED 0.82
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)c1
InChIKey: CZJSNTKWPAFVHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.37, ALogP 2.77, HBA 8, HBD 1, PSA 103.28, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)C(C(=O)/C=C/c2ccccc2)=C2SCCCS2)cc1
InChIKey: XITBDTBJAXNHOO-JLHYYAGUSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.53, ALogP 5.54, HBA 4, HBD 0, PSA 34.14, QED 0.3
Compound (SMILES): Cc1ccc(OCCn2cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c3ccccc32)cc1
InChIKey: NITBRSIPCGWGSJ-JJIBRWJFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.5, ALogP 4.49, HBA 4, HBD 1, PSA 63.57, QED 0.36
Compound (SMILES): Cc1nc(C)c(/C(O)=C/c2nc3ccc([N+](=O)[O-])cc3oc2=O)o1
InChIKey: UAVQRJBGCQUDEZ-SDQBBNPISA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.27, ALogP 2.76, HBA 8, HBD 1, PSA 132.5, QED 0.44
Compound (SMILES): CCc1nnc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)s1
InChIKey: PSMLCHRXUFVENY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 393.48, ALogP 2.72, HBA 10, HBD 3, PSA 132.02, QED 0.56
Compound (SMILES): Cc1nc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cs1
InChIKey: OXTHLNRFVHLMQI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 360.46, ALogP 3.72, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cccs1
InChIKey: LSWNROCMPUNETI-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 356.43, ALogP 3.75, HBA 7, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc(O)nc2)C(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: XSBKTCYOTIIKMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 419.48, ALogP 4.03, HBA 5, HBD 3, PSA 100.55, QED 0.54
Compound (SMILES): CC(NC(=O)CSc1nc2c(cc1C#N)CN(C)CC2)c1ccccc1
InChIKey: VLOAMKXOHBTEKY-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.49, ALogP 2.91, HBA 5, HBD 1, PSA 69.02, QED 0.82
Compound (SMILES): O=C(NNC(=O)c1cc(O)c(O)c(O)c1)NC1CCCCC1
InChIKey: QIPJVNLGKKDHOX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 1.08, HBA 5, HBD 6, PSA 130.92, QED 0.36
Compound (SMILES): CN(O)/C=C1\C(=O)Nc2ccccc21
InChIKey: MQNYXAPIFQSYNB-VURMDHGXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 190.2, ALogP 1.3, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1ccccc1
InChIKey: KYSBEUHMSXJVMQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.45, ALogP 4.91, HBA 6, HBD 0, PSA 57.26, QED 0.62
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: SPKPMRLOURXZMT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.36, ALogP 3.82, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1Cl
InChIKey: AHJBPPNJPAJRNX-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 426.81, ALogP 4.71, HBA 5, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CCCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIKey: MQWMBWVDNCWEFV-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 295.39, ALogP 4.07, HBA 4, HBD 2, PSA 50.08, QED 0.75
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1
InChIKey: AURYUHWOUYTUNF-LFIBNONCSA-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 380.4, ALogP 3.18, HBA 6, HBD 1, PSA 97.65, QED 0.43
Compound (SMILES): COc1ccc(CCNc2c(C)c(C)nc3ncnn23)cc1
InChIKey: UTLSVICKBWQXGU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 297.36, ALogP 2.4, HBA 6, HBD 1, PSA 64.34, QED 0.78
Compound (SMILES): COc1ccccc1Nc1nc2ccc(C)cc2cc1C#N
InChIKey: ABSLGDYKEIWQEI-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 289.34, ALogP 4.17, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): CCCC(=O)Nc1ccc2oc(-c3ccc(OC)c(Br)c3)nc2c1
InChIKey: PNPCILXOXHPNBW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.25, ALogP 5, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)N1CCCc2ccccc21
InChIKey: NDSCASPUZDGXFQ-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 507.34, ALogP 5.83, HBA 5, HBD 0, PSA 50.5, QED 0.34
Compound (SMILES): COc1coc(C(O)C[N+](=O)[O-])cc1=O
InChIKey: OJBOSPIPTADOOZ-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 215.16, ALogP -0.04, HBA 6, HBD 1, PSA 102.81, QED 0.56
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1
InChIKey: TXDQVPDOLPKDCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.47, ALogP 3.06, HBA 5, HBD 2, PSA 111.42, QED 0.83
Compound (SMILES): Cc1cc2nc(N)sc2cc1C
InChIKey: IODWHFFPQHUDAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 178.26, ALogP 2.5, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: UNVKYJSNMVDZJE-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 477.41, ALogP 5.08, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChIKey: QBVXKDJEZKEASM-UHFFFAOYSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.9, ALogP 11.25, HBA 0, HBD 0, PSA 0, QED 0.08
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1
InChIKey: SMHKQXIBPKFVAX-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 451.31, ALogP 4.01, HBA 5, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): Cc1cc(N2CCCN(C)CC2)nc2cc(Cl)ccc12
InChIKey: HYKNYFJFLPXZRE-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 289.81, ALogP 3.34, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Cc1ccc(NCC(=O)Nc2ccc(Br)cc2)cc1F
InChIKey: WJKSAAMASVSOCA-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 337.19, ALogP 3.95, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)c(Br)c1
InChIKey: FDEDAMPIZZBCAQ-GHXNOFRVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.23, ALogP 2.95, HBA 3, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): CCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: QKXJTTNMONNDDR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 17670 nM (pChEMBL 4.75)
Descriptors: MW 406.5, ALogP 3.86, HBA 6, HBD 0, PSA 58.97, QED 0.66
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COCc2ccc3c(c2)OCO3)CC1
InChIKey: FZZDVSIOIPMZDH-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 502.57, ALogP 3.45, HBA 7, HBD 1, PSA 88.54, QED 0.47
Compound (SMILES): COc1ccc(OCc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1
InChIKey: SQTTWUISZKOQOH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.47, ALogP 3.47, HBA 8, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): COc1cc(C(=O)Nc2nc(OC)c(-c3ccccc3)c(OC)n2)cc(OC)c1OC
InChIKey: YWMOELJWSYNNFR-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 425.44, ALogP 3.44, HBA 8, HBD 1, PSA 101.03, QED 0.59
Compound (SMILES): COc1ccc(NC(=S)N2CCCC(c3nc4cc(C)ccc4[nH]3)C2)cc1
InChIKey: SRASRZNSYKICLD-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 = 2221.6 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.52, ALogP 4.46, HBA 3, HBD 2, PSA 53.18, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1
InChIKey: YPTXSWQOVUDKBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.49, ALogP 3.4, HBA 8, HBD 1, PSA 80.66, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: BBECLNISPGRBMN-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  52990 nM (pChEMBL 4.276000022888184)
Descriptors: MW 500.52, ALogP 2.73, HBA 9, HBD 3, PSA 187.28, QED 0.25
Compound (SMILES): CCOC(=O)c1c(N=C(S)N2CCN(C)CC2)sc(C)c1-c1ccccc1
InChIKey: PSZBMABCBLQDMS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.57, ALogP 4.06, HBA 5, HBD 1, PSA 45.14, QED 0.36
Compound (SMILES): Cc1c(Cl)cccc1-n1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1ccncc1
InChIKey: VIXBMVYOMQUCAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.41, ALogP 5.35, HBA 6, HBD 1, PSA 72.7, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O
InChIKey: MOFZYTWOPPTCMO-MOSHPQCFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.54, ALogP 4.1, HBA 9, HBD 2, PSA 120.39, QED 0.27
Compound (SMILES): N#C/C(=C(/O)c1cccc(F)c1)c1nc2ccccc2s1
InChIKey: FZHYPTZVJHBULK-QINSGFPZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 296.33, ALogP 4.39, HBA 4, HBD 1, PSA 56.91, QED 0.56
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1
InChIKey: REJJEVDRSBRWGS-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. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 2.05, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): COc1cccc(-c2nnc(N(C)C(=O)c3ccno3)s2)c1
InChIKey: MEOBVDKBNAVXCV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.34, ALogP 2.48, HBA 7, HBD 0, PSA 81.35, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1ccccn1
InChIKey: JBCHRHTXJQWOSM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.3, ALogP 2.08, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): CCC1(C)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O
InChIKey: FNFQXHMKSUJOJW-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 364.43, ALogP 0.99, HBA 5, HBD 3, PSA 121.6, QED 0.67
Compound (SMILES): Br.COc1ccc(Nc2nc(-c3ccc(OC)cc3)cs2)cc1
InChIKey: AYFLJOXBCZEKAJ-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 312.39, ALogP 4.57, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: PROGRNRRJJYCNX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 513.59, ALogP 5.63, HBA 6, HBD 0, PSA 78.21, QED 0.28
Compound (SMILES): COc1cccc(-n2c(SCc3cc(=O)oc4cc(O)c(O)cc34)nc3ccccc3c2=O)c1
InChIKey: UIJVLXZGLBZCPF-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.49, ALogP 4.2, HBA 9, HBD 2, PSA 114.79, QED 0.17
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1
InChIKey: HAGKTEWJBZQOAL-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 400.87, ALogP 4.4, HBA 5, HBD 1, PSA 82.48, QED 0.77
Compound (SMILES): CNc1ccc(SC#N)cc1.Cl
InChIKey: PDIPRJJTIVTNEW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 164.23, ALogP 2.3, HBA 3, HBD 1, PSA 35.82, QED 0.54
Compound (SMILES): NC(=O)C1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1
InChIKey: BOJKPZJBTFHKKG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 3.61, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1
InChIKey: BZQUHMAOJLSBRD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.43, ALogP 3.43, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc(Br)cc2O)nc1
InChIKey: LNEIJHADQFDCAH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 306.2, ALogP 4.56, HBA 2, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1NCCNC(=S)NCCCN1CCOCC1)OCO3
InChIKey: XECLOLKCJBOQIH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.55, ALogP 1.43, HBA 8, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): CC(NC(=O)Nc1ccc2c(c1)OCO2)C1CCCO1
InChIKey: UWYFVRAUQZQJTC-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.31, ALogP 2.1, HBA 4, HBD 2, PSA 68.82, QED 0.89
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1=O
InChIKey: OIVBSYHOGNWSHN-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 442.52, ALogP 2.81, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): C[n+]1cc(-c2ccccc2)n2c1CCCCC2.[I-]
InChIKey: STIVFNCLCYUEFR-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 227.33, ALogP 2.71, HBA 1, HBD 0, PSA 8.81, QED 0.66
Compound (SMILES): O=CNn1cnc2c(oc3nc(-c4ccccc4)cc(-c4ccco4)c32)c1=O
InChIKey: DTERAJUJALBSQC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.34, ALogP 3.16, HBA 7, HBD 1, PSA 103.16, QED 0.49
Compound (SMILES): O=C(Oc1cccnc1O)c1cccc(Cl)c1
InChIKey: TVVVIJDMLMSZOM-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.65, ALogP 2.66, HBA 4, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccs1
InChIKey: RVYKLUWAUOHVNV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.47, ALogP 2.71, HBA 5, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)cc1
InChIKey: DCQXSZWEEDQBBH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.83, ALogP 4.78, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CSc1nc(NCc2ccco2)c2c3c(sc2n1)CN(C)CC3
InChIKey: KNGXNFUOTHPJKK-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 346.48, ALogP 3.61, HBA 7, HBD 1, PSA 54.19, QED 0.58
Compound (SMILES): COc1ccc(CCN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccc(F)cc2)cc1
InChIKey: KPCJTTGVHCCKOZ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  6542 nM (pChEMBL 5.184000015258789)
Descriptors: MW 415.49, ALogP 2.83, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): O=C1CSC(c2ccccc2F)N1c1cc(Cl)ccc1O
InChIKey: CTEPPQNTKSEGLH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.78, ALogP 3.96, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C(c1ccc(Br)cc1)C1CCc2occc2C1=O
InChIKey: OSGNVDXVAYENHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.15, ALogP 3.67, HBA 3, HBD 0, PSA 47.28, QED 0.63
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)c1ccc(Cl)cc1
InChIKey: PZGPTQOABSTCEW-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 405.84, ALogP 3.77, HBA 6, HBD 1, PSA 85.09, QED 0.48
Compound (SMILES): COCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: UCBFELSKNKJGSL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.51, ALogP 2.93, HBA 8, HBD 1, PSA 91.68, QED 0.45
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)c(C)c1
InChIKey: BCHAKAQIAKWFAO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.47, ALogP 4.22, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): c1ccc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIKey: DIFMYNQUXHVQEF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.38, ALogP 4.31, HBA 4, HBD 0, PSA 43.85, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2nc(-n3nc(C)cc3C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: HIELBGHOSWCPFP-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 408.53, ALogP 4.15, HBA 8, HBD 0, PSA 70.65, QED 0.5
Compound (SMILES): c1ccc(-n2nnnc2Sc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: MOEKPNVATAZQGY-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 366.48, ALogP 3.7, HBA 8, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(C)=O)c(O)c2c1
InChIKey: XQCVESOLVZAKET-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 259.26, ALogP 2.32, HBA 5, HBD 1, PSA 76.49, QED 0.68
Compound (SMILES): CN1CCc2c(C#N)c(Cl)nc(Cl)c2C1
InChIKey: LFIDGHPVULHBNN-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 242.11, ALogP 2.25, HBA 3, HBD 0, PSA 39.92, QED 0.65
Compound (SMILES): N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)NCc1ccco1
InChIKey: JSWFGFAPUNNLAG-JWGURIENSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 527.61, ALogP 4.14, HBA 7, HBD 1, PSA 121.23, QED 0.27