lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(c1nnnn1CC1CCCO1)N(CCCO)Cc1cc2cccc(C)c2nc1O
InChIKey: RBAYRKPIKNRBGG-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 440.55, ALogP 2.75, HBA 9, HBD 2, PSA 109.42, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1OC
InChIKey: BVFYQEXFUILUIC-CSKARUKUSA-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 323.35, ALogP 3.36, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: YHSBIVWEAJHTIP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.62, ALogP 4.11, HBA 7, HBD 0, PSA 76.15, QED 0.47
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: BVINQOHJXJPQGZ-IAPPQJPRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.54, ALogP 4.41, HBA 4, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: GCBKLSMBZRIUOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.59, ALogP 3.08, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): CCOCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIKey: YZLRWAUEOZBPMN-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 411.52, ALogP 1.67, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): Cc1c(C(=O)NCc2ccco2)oc2c(F)cccc12
InChIKey: MYVYPOWQVMKICO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 273.26, ALogP 3.4, HBA 3, HBD 1, PSA 55.38, QED 0.8
Compound (SMILES): CSc1nc(NC(C)=O)nc(C)c1Cl
InChIKey: PNYBVOMDWLKRBS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 231.71, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.63
Compound (SMILES): O=C(O)CCSc1nc2ccccc2n1CCOc1ccccc1
InChIKey: UPRAXQDJCBOLJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.42, ALogP 3.68, HBA 5, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): FC(F)(F)Oc1ccc(NC(S)=NCCCN2CCOCC2)cc1
InChIKey: WBIRRKVZIVPMMW-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 363.41, ALogP 3.01, HBA 4, HBD 2, PSA 46.09, QED 0.35
Compound (SMILES): OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMRQNJSFDYKMES-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 49.47, QED 0.59
Compound (SMILES): COc1cc(CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: VGPIHFYBNRFGSW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  26638 nM (pChEMBL 4.573999881744385)
Descriptors: MW 404.38, ALogP 2.35, HBA 8, HBD 1, PSA 126.23, QED 0.38
Compound (SMILES): Cc1csc(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)n1
InChIKey: QADNJCIFFPIVSG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.55, ALogP 4.21, HBA 5, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): CCNS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)sc2c1
InChIKey: SCZIVBJIYYGNFW-RMKNXTFCSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.56, ALogP 3.27, HBA 8, HBD 2, PSA 115.85, QED 0.45
Compound (SMILES): CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: IEGWBQYKJLMVCS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.79, ALogP 4.67, HBA 3, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): CN1C(=O)/C(=C\c2ccco2)N=C1c1ccc(Cl)cc1Cl
InChIKey: LBLFCHNJWYWLBB-MDWZMJQESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.16, ALogP 3.85, HBA 3, HBD 0, PSA 45.81, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)COC(=O)c3oc4ccc(OC)cc4c3C)CC2)cc1
InChIKey: FAWINGRZOJSCFD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.48, ALogP 3.26, HBA 7, HBD 0, PSA 81.45, QED 0.55
Compound (SMILES): COCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21
InChIKey: BJUDBQYAKPNOTD-PEZBUJJGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.43, ALogP 1.94, HBA 6, HBD 2, PSA 103.58, QED 0.47
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1ccc(Br)cc1Br
InChIKey: LAGZIGQTLDBDEL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.09, ALogP 2.47, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): O=C(NOCc1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: RWTLNBKGEDZHAJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 296.15, ALogP 3.86, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cc(C(=O)Nc2sc(C)c(C)c2C(=O)O)cc(OC)c1OC
InChIKey: YJMVUQKBCPNPLR-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 365.41, ALogP 3.34, HBA 6, HBD 2, PSA 94.09, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCN2CCCCCC2)cc1
InChIKey: XVECWTWSMNSSSQ-FMIVXFBMSA-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 316.45, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): COc1cccc2c1OCC([C@@H]1C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN14)=C2
InChIKey: YWHNUSZZWFWUOH-YBXDKENTSA-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 450.97, ALogP 4.39, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)cc1
InChIKey: RSLFBBAKPSAZLK-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 12298 nM (pChEMBL 4.909999847412109)
Descriptors: MW 278.24, ALogP 1.88, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): Cc1ccc(-n2c([S-])c(C(=O)Nc3ccc(OC(F)F)cc3)[n+]3ccc(C(=O)NCCO)cc23)cc1C
InChIKey: GJOJUPDTVUNMCX-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 526.57, ALogP 3.31, HBA 6, HBD 3, PSA 96.69, QED 0.24
Compound (SMILES): O=CN1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1
InChIKey: ULGCYUWXZJJIEP-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 361.62, ALogP 1.78, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CC1CCCCN1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: IZRUDLAJRNMQMT-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 330.34, ALogP 1.71, HBA 6, HBD 0, PSA 98.34, QED 0.63
Compound (SMILES): COc1ccc(-n2c(SCc3ccccc3F)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: JMVNMZBUSOIUQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.49, ALogP 5.31, HBA 5, HBD 1, PSA 59.91, QED 0.3
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCO)CCO
InChIKey: LYOIMABMEITIDK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.35, ALogP 0.21, HBA 5, HBD 2, PSA 90.73, QED 0.8
Compound (SMILES): Brc1ccc(Oc2nsnc2N2CCOCC2)cc1
InChIKey: KZEJHALBAYTKSG-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 342.22, ALogP 2.93, HBA 6, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): Cc1nn2c(NCCOCCO)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: SXCJEIMZUIETDR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.47, ALogP 3, HBA 6, HBD 2, PSA 71.68, QED 0.63
Compound (SMILES): CCCCc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(OC)c3)c3ccccn23)cc1
InChIKey: UPYAMTDOXBTKMI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 441.53, ALogP 5.36, HBA 5, HBD 2, PSA 85.83, QED 0.36
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1cccnc1
InChIKey: ANCOQGFGQXSRNA-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 296.36, ALogP 2.78, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1
InChIKey: WYWOXRIKWSSFSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.43, ALogP 1.47, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: YUIZPGIXOXCNRX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.33, ALogP 2.64, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCOCC1
InChIKey: WUBLODRFHZPTSP-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 309.43, ALogP 2.76, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): COc1ccc(C2=NOC(COc3ccc(Cl)c4cccnc34)C2)cc1OC
InChIKey: HHPNFRYYBDRYME-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.85, ALogP 4.48, HBA 6, HBD 0, PSA 62.17, QED 0.61
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1
InChIKey: HULZOGAIIIXOPX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 14602 nM (pChEMBL 4.835999965667725)
Descriptors: MW 304.35, ALogP 2.98, HBA 4, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccccc1
InChIKey: MEFUWXOTMYVOMN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.42, ALogP 3.33, HBA 6, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl
InChIKey: ZFFLMXFLQCQDAX-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 275.74, ALogP 2.79, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NC2CCCCC2)c1C
InChIKey: GBBJATFRBUDAAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 262.35, ALogP 2.9, HBA 2, HBD 2, PSA 61.96, QED 0.82
Compound (SMILES): COc1ccc(Cn2ccnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1
InChIKey: RHLFDSIZPBDFJO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.5, ALogP 3.63, HBA 6, HBD 2, PSA 85.25, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: GPVSQZVKHHQIAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.55, ALogP 2.45, HBA 5, HBD 0, PSA 87.23, QED 0.66
Compound (SMILES): O=C(CCN1C(=O)C2CCCCC2C1=O)NNC(=O)c1cccc(Cl)c1
InChIKey: MCRCFEWQYVPQEG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.83, ALogP 1.67, HBA 4, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)NCc1ccccc1
InChIKey: DOOVCFBYVURMRD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.25, ALogP 1.26, HBA 5, HBD 1, PSA 90.06, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)c3ccco3)C2)cc1
InChIKey: JKPLISIPSJRSOC-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 312.41, ALogP 4.12, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): O=C1NN=C(c2ccc(Cl)cc2)CC1c1cccc(Br)c1
InChIKey: FINJKUIRADDEAG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.64, ALogP 4.11, HBA 2, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: QXXZINYBQQLSAR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.35, ALogP 3.73, HBA 5, HBD 0, PSA 52.08, QED 0.55
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4ccccc4C)ncnc32)cc1
InChIKey: CCSYLKZAGQXTIP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.38, ALogP 4.18, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COc1cc(OC)c(NC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1Cl
InChIKey: HCIBOFMYCXRYNI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.89, ALogP 5.16, HBA 3, HBD 2, PSA 66.59, QED 0.62
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-MFKMUULPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)no1
InChIKey: OBMOZZGKEOKXDJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.33, ALogP 2.74, HBA 6, HBD 2, PSA 112.74, QED 0.55
Compound (SMILES): Oc1nc(CN2CCCCC2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: GNPJUCCHELBILV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.51, ALogP 4.59, HBA 4, HBD 1, PSA 49.25, QED 0.85
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: DKNOMZKGTQUWLL-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 468.53, ALogP 3.74, HBA 6, HBD 1, PSA 102.01, QED 0.48
Compound (SMILES): Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1
InChIKey: VERARRQMOABPGS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.53, ALogP 2.18, HBA 9, HBD 0, PSA 91.36, QED 0.55
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cccs2)c(=O)n(C)c1=O
InChIKey: RPMQATVTIVOHAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.33, ALogP -0.23, HBA 9, HBD 1, PSA 113.39, QED 0.61
Compound (SMILES): COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1
InChIKey: UCADAJLUAPMDAI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.47, ALogP 2.55, HBA 6, HBD 1, PSA 84.42, QED 0.63
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1ccccc1OC)C1=C(O)CCCC1=N2
InChIKey: IMVOMHRWYFWRCU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.37, ALogP 2.74, HBA 8, HBD 1, PSA 98.83, QED 0.85
Compound (SMILES): COc1ccc(CN(C)c2ncnc(N)n2)cc1
InChIKey: CIZZGYYYESCRPY-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 245.29, ALogP 1.1, HBA 6, HBD 1, PSA 77.16, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccco1
InChIKey: CLGGIBKTTYRBJG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.33, ALogP 3.51, HBA 5, HBD 2, PSA 89.8, QED 0.75
Compound (SMILES): COCCN=C(S)N1CCN(c2cccc(C)c2C)CC1
InChIKey: CFKRPPXOPZCLGM-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 307.46, ALogP 2.36, HBA 3, HBD 1, PSA 28.07, QED 0.4
Compound (SMILES): COCCn1nnnc1C(c1cccs1)N1CCN(c2cc(C)ccc2C)CC1.Cl
InChIKey: KOBSBJDSVWPQMA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.56, ALogP 2.91, HBA 8, HBD 0, PSA 59.31, QED 0.59
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(Br)s2)CC1
InChIKey: DJIREERJIYHRHW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.23, ALogP 2.17, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C1CCN(Cc2nnnn2CC2CCCO2)c2ccccc2N1
InChIKey: ISAUMRMSZOJOOF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 328.38, ALogP 1.2, HBA 7, HBD 1, PSA 85.17, QED 0.91
Compound (SMILES): CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIKey: OCFPTFVQZWHPPH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.31, ALogP 1.14, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cc1c(C(=O)O)c(C)cn1C
InChIKey: BNRPLRPBVOGSFY-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.37, ALogP 2.39, HBA 5, HBD 2, PSA 97.63, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c1
InChIKey: LMTKCNLNXJQPOC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.48, ALogP 1.15, HBA 6, HBD 1, PSA 93.53, QED 0.8
Compound (SMILES): CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1
InChIKey: AIKJKMWOBCHZND-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 370.9, ALogP 3.01, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): N#Cc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: XANVKORFTYYQCZ-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 333.44, ALogP 5.15, HBA 5, HBD 1, PSA 62.7, QED 0.55
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: DWOGPMWWIZTYQB-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 414.44, ALogP 2.53, HBA 6, HBD 0, PSA 79.16, QED 0.57
Compound (SMILES): O=C(Nc1scc(-c2cccs2)c1C(=O)O)c1cccs1
InChIKey: AHBCTZJURANERV-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 335.43, ALogP 4.49, HBA 5, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCCC(c2nc(-c3cccnc3)no2)C1
InChIKey: KOWAWXUFGDOPJW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.88, ALogP 3.35, HBA 6, HBD 0, PSA 89.19, QED 0.66
Compound (SMILES): CC(CC(=O)O)Nc1ccccc1O
InChIKey: PUOIIRDLNKNURS-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 195.22, ALogP 1.67, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): CCCC1(C(=O)OC)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C21
InChIKey: FRBXZKHVONDOQG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 496.52, ALogP 2.59, HBA 9, HBD 1, PSA 112.63, QED 0.46
Compound (SMILES): CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1
InChIKey: JCCANLTXZZMLLE-XQNSMLJCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.55, ALogP 5.43, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)c1ccncc1
InChIKey: FHPBWQWLOSHMLI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.28, ALogP 1.46, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): CCOc1ccc(Cn2c(SCCCCC#N)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC
InChIKey: BXEMEFJBLWPSKU-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 471.58, ALogP 3.07, HBA 10, HBD 0, PSA 104.07, QED 0.31
Compound (SMILES): CCCCc1ccc(NC(=O)c2cnccn2)cc1
InChIKey: XOHRMLKRVJSVIE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.32, ALogP 3.07, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): O=C(CN1C(=O)C(=O)c2ccccc21)NCCc1ccccc1
InChIKey: DLPGRXZQESYPTH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 1.57, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)no1
InChIKey: OCNGHSOQOOQYAP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.42, ALogP 3.75, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): COCCCN=C(S)Nc1ccc(OC(F)F)cc1C
InChIKey: XHLPPAGBICZVQJ-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 304.36, ALogP 3.33, HBA 3, HBD 2, PSA 42.85, QED 0.35
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: DUJZAUWVEVOHFR-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 487.5, ALogP 4.96, HBA 3, HBD 3, PSA 91.06, QED 0.34
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIKey: PMDGUUXVWUTKQC-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.29, ALogP 4.17, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CN(C)CCn1c(C(=O)Nc2ccccc2)cc2ccccc21.Cl
InChIKey: LYDQWUQJQJUBOR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.4, ALogP 3.46, HBA 3, HBD 1, PSA 37.27, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NCC1CCCO1
InChIKey: WAAPOPOULWURGZ-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 427.89, ALogP 2.16, HBA 6, HBD 1, PSA 82.33, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)NC2CCN(CC(=O)NCc3cccs3)CC2)c1
InChIKey: GVVTZOJQAPKJRW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.51, ALogP 2.57, HBA 4, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1
InChIKey: CPFPWPUVMFCCHY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.55, ALogP 2.61, HBA 7, HBD 2, PSA 123.27, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccs1)N1CCN(CCCc2ccccc2)CC1
InChIKey: RQMOIKJABCUCGA-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 314.45, ALogP 3.14, HBA 3, HBD 0, PSA 23.55, QED 0.85