lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIKey: GMHDMQBFGWPQNB-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 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: PWKGABZJXQAQCT-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 506.19, ALogP 5.43, HBA 5, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): CN1CCN(Cc2nc(Cc3cccc(F)c3)no2)CC1c1ccccc1
InChIKey: IHVVLBPUFAOVBI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.44, ALogP 3.29, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): Cc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C
InChIKey: SHTWVMAEAUODLW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.62, ALogP 2.12, HBA 6, HBD 1, PSA 113.09, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1
InChIKey: RMTPABMEPSZLAP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 527.5, ALogP 5.83, HBA 5, HBD 0, PSA 52.82, QED 0.42
Compound (SMILES): CCC(C)n1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21
InChIKey: NKXBQBNUZDGBIQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.48, ALogP 2.93, HBA 7, HBD 1, PSA 97.29, QED 0.53
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c(c1)CCCC2
InChIKey: PRGOXQZJZSHQAS-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 269.32, ALogP 0.93, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1)c1sccc1-n1cccc1
InChIKey: RJPBAAFBUQJPQC-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 365.41, ALogP 2.3, HBA 5, HBD 2, PSA 80.2, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1OC
InChIKey: WTXHPHMWALRZPG-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 461.57, ALogP 3.82, HBA 7, HBD 1, PSA 90.64, QED 0.43
Compound (SMILES): CCC(C(=O)Nc1ccccc1OC)n1c(C(=O)OC)cc2ccsc21
InChIKey: DZKOKBITKSAHDQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 2025 nM (pChEMBL 5.690000057220459)
Descriptors: MW 372.45, ALogP 4.09, HBA 6, HBD 1, PSA 69.56, QED 0.66
Compound (SMILES): Fc1ccccc1NC1=NN=C(c2ccccc2)CS1
InChIKey: QTUKEQREUWREAO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.35, ALogP 3.74, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2F)CC1
InChIKey: UGVSCAHDMVVNEJ-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 418.44, ALogP 2.17, HBA 5, HBD 2, PSA 73.91, QED 0.72
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2cc(C(=O)NCc3cccc(F)c3)ccc2N2CCCC2)c1
InChIKey: AFKXKMSJFNCLPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.54, ALogP 4.79, HBA 5, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): O=C(CCCC(=O)OCC1CCCO1)OCC1CCCO1
InChIKey: VLQQQWCPHFOKKR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.35, ALogP 1.6, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1
InChIKey: ODDWGKPDHUNQNE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.4, ALogP 4.32, HBA 8, HBD 1, PSA 81.93, QED 0.38
Compound (SMILES): CC(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1
InChIKey: BOFPCOSMZMKRIS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.59, ALogP 4.36, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccccc2)c1
InChIKey: IAFLIBWLCSDEPP-ACCUITESSA-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 297.35, ALogP 3.9, HBA 4, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1
InChIKey: HKMBPEGQGZEIOO-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 304.3, ALogP 0.95, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): CCCOc1ccc(Cn2c(=O)sc3ccccc32)cc1
InChIKey: PKPCCZCKLWYVGM-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 299.4, ALogP 3.9, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCN3CCCCC3C)c(O)c2c1
InChIKey: SDBYNBLYTKDRRD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.59, ALogP 2.58, HBA 6, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): COC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc2c1CCCCCC2
InChIKey: GWXPNBDKQUNSRF-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 407.49, ALogP 3.01, HBA 6, HBD 2, PSA 101.93, QED 0.74
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)CC(C)O1
InChIKey: PLDGUNMSIUJWCI-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 432.46, ALogP 2.38, HBA 8, HBD 1, PSA 127.77, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: IYFQVNJOXZWHAF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.25, ALogP 4.87, HBA 4, HBD 1, PSA 72.2, QED 0.48
Compound (SMILES): c1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIKey: VOOQGWNIYDJKLT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.42, ALogP 3.56, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C#N)c(Nc2ccc(C)cc2)nc1C(F)(F)F
InChIKey: GTTBNNUINPSECM-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 349.31, ALogP 4.2, HBA 5, HBD 1, PSA 75.01, QED 0.84
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2nc3ccc(OCC)cc3s2)n1
InChIKey: BYVKJFHMEIXCCZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.52, ALogP 3.87, HBA 8, HBD 2, PSA 97.23, QED 0.43
Compound (SMILES): Cc1cc(OCC(=O)N2CCC(C(=O)NCC(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: HTPRBTSCHCKXIH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.57, ALogP 3.37, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccco1
InChIKey: LAYXBMRGQQFOQK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.52, ALogP 2.44, HBA 6, HBD 1, PSA 109.16, QED 0.57
Compound (SMILES): CNc1nc(-c2ccoc2)nc2ccccc12
InChIKey: BSQDWWAIKQEXLX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.25, ALogP 2.93, HBA 4, HBD 1, PSA 50.95, QED 0.73
Compound (SMILES): CC1CCCC(C)N1C(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: ITOJFBWDFBYXFF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.5, ALogP 6.15, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C=C(C)CCC1(C)NC(=O)N(c2ccccc2)N1
InChIKey: OHNILIDMLZKLFE-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 245.33, ALogP 2.79, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CC(c1ccccc1)N1CCN(C(=O)CCl)CC1.Cl
InChIKey: AGPGWESEOOOUOO-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 266.77, ALogP 2.13, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(Cl)s3)cc2s1
InChIKey: BZURPQJZNIHMQG-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 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIKey: YJIBNBYCRSQCSR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.2, ALogP 2.19, HBA 6, HBD 1, PSA 99.29, QED 0.61
Compound (SMILES): CCOC(=O)C(CSCC(=O)c1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIKey: WOOJBAVJNNRNPS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.36, ALogP 3.82, HBA 6, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=NCC(C)C)CC3)n2)c1
InChIKey: FPOFNQBNKOEEEA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.58, ALogP 3.88, HBA 5, HBD 1, PSA 40.96, QED 0.48
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccccc2)nc2c(oc3ccccc32)c1=O
InChIKey: XJTOMBTUPDSVKJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.47, ALogP 3.52, HBA 7, HBD 1, PSA 86.36, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)o2)c([N+](=O)[O-])c1
InChIKey: HFIYPABFBHCLBZ-STBHAXGISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1521.47 nM (pChEMBL 5.820000171661377)
Descriptors: MW 396.38, ALogP 3.64, HBA 7, HBD 1, PSA 122.03, QED 0.48
Compound (SMILES): CC(=O)N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1
InChIKey: DQMGDLZJJITKOR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 0.14, HBA 7, HBD 1, PSA 133.83, QED 0.82
Compound (SMILES): O=C(NC(=S)N1CCCCC1)c1csc([N+](=O)[O-])c1
InChIKey: SSMDJYUNENNAJH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 299.38, ALogP 2.16, HBA 5, HBD 1, PSA 75.48, QED 0.51
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)o1
InChIKey: GALUEGSXWCYSQD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.44, ALogP 4.06, HBA 7, HBD 0, PSA 74.33, QED 0.29
Compound (SMILES): CCOC(=O)/C(C#N)=C/C=C1\C=Cc2ccccc2N1CC
InChIKey: ZXSWUEUVRSEEQY-NCZFFCEISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.35, ALogP 3.44, HBA 4, HBD 0, PSA 53.33, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N(C)C(S)=NC1c1ccccc1
InChIKey: QMUWGPALEWDVLD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.36, ALogP 2.41, HBA 4, HBD 1, PSA 41.9, QED 0.67
Compound (SMILES): COC(=O)c1sc2ncccc2c1-n1c(C)ccc1C
InChIKey: OZERYXLLUPEJFA-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 286.36, ALogP 3.49, HBA 5, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): Cc1c(CCCN)c2ccccc2n1Cc1ccccc1.Cl
InChIKey: DXOCHTJLNNKSRO-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 278.4, ALogP 3.89, HBA 2, HBD 1, PSA 30.95, QED 0.75
Compound (SMILES): CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: SJEQSKAXTWCHMV-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 445.54, ALogP 2.79, HBA 6, HBD 2, PSA 96.97, QED 0.64
Compound (SMILES): NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2
InChIKey: PYWRPNGUNDGPDU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.32, ALogP 1.76, HBA 4, HBD 1, PSA 82.28, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C
InChIKey: GPQFQLWHDASCAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.57, ALogP 4.79, HBA 7, HBD 1, PSA 94.05, QED 0.18
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1csc2c1CCCC2
InChIKey: VPBLPEAVTDZDRY-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 321.42, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): [Na+].[O-][Cl+2]([O-])[O-]
InChIKey: YZHUMGUJCQRKBT-UHFFFAOYSA-M
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 84.46, ALogP -2.94, HBA 3, HBD 1, PSA 66.35, QED 0.34
Compound (SMILES): C[C@@]12CCC(=O)C=C1C=CC1C2CC[C@]2(C)C1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-UFTDUSJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Br)cc1
InChIKey: DWGNBMJWISPEPB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.34, ALogP 4.25, HBA 7, HBD 1, PSA 81.41, QED 0.48
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccc(C)c4)sc3n2)CC1
InChIKey: KRMRFXDTRXYFLD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.63, ALogP 3.63, HBA 8, HBD 0, PSA 80.04, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)nc1
InChIKey: KTEUQFCEXDRUBU-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 383.27, ALogP 2.96, HBA 4, HBD 1, PSA 76.13, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CC(C)OC(C)C2)cc1
InChIKey: GSFKZGRGBSOFGS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 430.57, ALogP 2.3, HBA 8, HBD 0, PSA 93.64, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)cc1OC
InChIKey: YQRTZMPDPFJHMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.4, ALogP 2.54, HBA 7, HBD 1, PSA 91.68, QED 0.63
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccco2)CC1
InChIKey: PKNMGNVMKCLCTL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 2.19, HBA 6, HBD 1, PSA 91.86, QED 0.68
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: WDPYCZPAQLTDDN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.48, ALogP 2.78, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCC(C(N)=O)CC2)c(C)s1
InChIKey: XZDJJIUQYPKECG-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 412.53, ALogP 4.05, HBA 5, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): O=C1C2CC(O)CN2C(=S)N1Cc1ccccc1
InChIKey: YRIPPFUZJJZPAL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.33, ALogP 0.75, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)NNC(=S)NC(=O)c1ccccc1
InChIKey: SCUYWPNKNQAFDN-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 370.43, ALogP 1.06, HBA 4, HBD 4, PSA 99.33, QED 0.48
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIKey: QWVIHBPMUGBFLE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.28, ALogP 3.39, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CCOc1ccc2ncc3c(-c4cccc(OC)c4)nn(-c4ccccc4)c3c2c1
InChIKey: JACUBYBYPRNAGD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.46, ALogP 5.65, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)C(C)Sc2n[nH]c(CNc3ccccc3)n2)cc1
InChIKey: URCOHPYKYUKKMP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 367.48, ALogP 3.84, HBA 5, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2nc(-c3cnccn3)no2)CC1
InChIKey: RICIHMQSGBEINB-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 371.83, ALogP 2.66, HBA 7, HBD 1, PSA 88.17, QED 0.75
Compound (SMILES): CCC(=O)NCCc1nc2ccccc2n1CC
InChIKey: ABCHZURGHHRXLB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.33, ALogP 2.12, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(NCc3cccnc3)c2c1C
InChIKey: LOMUJTWNKYDULE-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 342.42, ALogP 3.49, HBA 7, HBD 1, PSA 77, QED 0.72
Compound (SMILES): Fc1cccc(Cl)c1-c1nnc2ccc(N3CCOCC3)nn12
InChIKey: CEOODYMFDQASFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.75, ALogP 2.42, HBA 6, HBD 0, PSA 55.55, QED 0.72
Compound (SMILES): CCc1nnc2sc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12
InChIKey: VXBPVDYHGBWRHH-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 407.46, ALogP 3.44, HBA 8, HBD 1, PSA 90.64, QED 0.56
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/C(=O)c1ccccc1
InChIKey: AMSSLXLQAYRURV-VAWYXSNFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.32, ALogP 4.37, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: ZALHYHBETCQBJX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 3.28, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): CC[C@H](C)NC(=O)CCCc1nnc2n(CCC(C)C)c(=O)c3sccc3n12
InChIKey: WNFIHFOUKPGWQR-AWEZNQCLSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.55, ALogP 3.39, HBA 7, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): Cc1c(C(=O)Nc2cccc(Cl)c2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12
InChIKey: FMTCQXHJGXXFQV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.98, ALogP 5.6, HBA 4, HBD 1, PSA 79.62, QED 0.54
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccccc3)CC2)n1
InChIKey: QSKWBECPCFIYRL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.5, ALogP 3.39, HBA 6, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: IOMIDDAFFJWMCK-NDEPHWFRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 546.59, ALogP 6.38, HBA 5, HBD 2, PSA 69.72, QED 0.26
Compound (SMILES): CCOc1cccc2cc(-c3nc4sc5c(c4c(=O)[nH]3)CCC(C(C)(C)C)C5)c(=O)oc12
InChIKey: BCEWKKMNKOCRFW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.56, ALogP 5.31, HBA 6, HBD 1, PSA 85.19, QED 0.43
Compound (SMILES): CCN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: SLHCYQXPZMCQJL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.53, ALogP 2.36, HBA 9, HBD 2, PSA 140.11, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIKey: GQGNBMZINGQLCQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.45, ALogP 2.93, HBA 6, HBD 2, PSA 127.64, QED 0.56
Compound (SMILES): O=C(NCCn1cc(SCc2cccc(F)c2)c2ccccc21)c1cccc(C(F)(F)F)c1
InChIKey: WTDGRTWFRLLUKA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.51, ALogP 6.52, HBA 3, HBD 1, PSA 34.03, QED 0.25
Compound (SMILES): O.O=C1C(O)=C(O)C(=O)C(O)=C1O
InChIKey: CJFTUKFVMMYYHH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 172.09, ALogP -0.21, HBA 6, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): COc1ccc(N(Cc2cc3cccc(C)c3nc2O)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: ABDUJZSUPAOZCM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 464.54, ALogP 4.66, HBA 6, HBD 1, PSA 88.96, QED 0.43
Compound (SMILES): Cn1ncc(Cl)c1C(=O)N1CCCc2ccccc21
InChIKey: CMPOZNWQYGZNJI-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 275.74, ALogP 2.67, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): Sc1ncc(-c2ccccc2)n1-c1ccccc1
InChIKey: WVWPIDMVMOHYEG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.34, ALogP 3.83, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)Nc1ncc([N+](=O)[O-])s1
InChIKey: PTMZXADOSXEJNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.14, ALogP 2.2, HBA 8, HBD 1, PSA 124.57, QED 0.48
Compound (SMILES): CCN1C(=O)C(=CNNC(=O)c2ccccc2)C(=O)N(CC)C1=S
InChIKey: DXGHLYIJHCPYNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 0.8, HBA 5, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc(NC(=S)NCc2ccco2)c1)N1CCOCC1
InChIKey: BBIYWXVURMGJBD-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 381.48, ALogP 1.79, HBA 5, HBD 2, PSA 83.81, QED 0.76
Compound (SMILES): COc1cc(-c2nnc(-c3ccco3)o2)ccc1OCc1ccccc1
InChIKey: UJSJCYHWRZTXKG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.36, ALogP 4.58, HBA 6, HBD 0, PSA 70.52, QED 0.51
Compound (SMILES): Cc1nn2c(N)csc2nc1=O
InChIKey: BCSQOCJZQYFKBZ-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 182.21, ALogP 0.04, HBA 6, HBD 1, PSA 73.28, QED 0.62
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1
InChIKey: BEBCLAQRIJCXOK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.53, ALogP 2.77, HBA 4, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): O=C(CSc1c[nH]nn1)Nc1cccc(C(=O)O)c1
InChIKey: XIKDXSULSPRRQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.29, ALogP 1.23, HBA 5, HBD 3, PSA 107.97, QED 0.71