lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(NC(=O)CN)c(C)c1.Cl
InChIKey: AFAZOFONKQSJFB-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 192.26, ALogP 1.51, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Cc1csc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)n1
InChIKey: MZIREAKSOZYRES-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 7062 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.37, ALogP 2.88, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): CC(C)NCc1c(O)c(Br)cc2oc3c(c12)CCCC3
InChIKey: QLPSQHQNKZDNLJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.25, ALogP 4.28, HBA 3, HBD 2, PSA 45.4, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N1CCCCC1
InChIKey: SBCXZISVZRUNDX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.51, ALogP 2.93, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2ccncc2)cc1
InChIKey: SIEGYELHJRKKCG-RCCKNPSSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.44, ALogP 3.48, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C(=O)CSc3nc4cc(Cl)c[nH]c-4n3)C(c3ccco3)C2)cc1
InChIKey: ACDJKTUVYHCHQC-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 467.94, ALogP 4.63, HBA 7, HBD 1, PSA 96.61, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3cccc(O)c3)n2C)n(C)c1=O
InChIKey: DNECZNRQYXUICE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.29, ALogP 0.47, HBA 8, HBD 1, PSA 91.28, QED 0.74
Compound (SMILES): O=C(/C=C/Sc1ccccc1)c1ccc(Cl)cc1
InChIKey: KCFBJWDCLGKMSZ-ZHACJKMWSA-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 274.77, ALogP 4.83, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): O=C(NN1CCCCC1)c1cccc(COc2ccc(Cl)cc2)c1
InChIKey: WFZFRDAPIDGGDH-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 344.84, ALogP 4.05, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Cl.c1ccc(CC2CCCNC2)cc1
InChIKey: FGNRGDZYDGAZBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 175.28, ALogP 2.23, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)c2cnc3cc4c(cc3c2S(=O)(=O)c2ccccc2)OCCO4)cc1
InChIKey: OJBZUEUAQQWDJV-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 445.5, ALogP 4.38, HBA 6, HBD 0, PSA 82.56, QED 0.43
Compound (SMILES): CC(C)N1CC2=C(OC(N)=C(C#N)C2c2cccnc2)/C(=C/c2cccnc2)C1
InChIKey: ZJCHLIOEUWOQSJ-GIJQJNRQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.47, ALogP 3.35, HBA 6, HBD 1, PSA 88.06, QED 0.87
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)o1
InChIKey: BWZIZNPFAOXEEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.79, ALogP 4.22, HBA 5, HBD 0, PSA 68.71, QED 0.64
Compound (SMILES): Cc1cc(C)nc(NN=C2CCCC2)n1
InChIKey: OCRVOBVJJREMDZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 204.28, ALogP 2.44, HBA 4, HBD 1, PSA 50.17, QED 0.75
Compound (SMILES): COC(=O)N(c1ccccc1)P1(=S)OCCO1
InChIKey: WKWZHIHNTHACQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.25, ALogP 2.53, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HXLCZXHWLXUEBY-WJDWOHSUSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.28, ALogP 4.05, HBA 4, HBD 0, PSA 54.45, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N(CCCN2CCN(CC)CC2)Cc2cccs2)cc1
InChIKey: UDFMQZYEQSHYMP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.7, ALogP 4.15, HBA 6, HBD 1, PSA 48.05, QED 0.41
Compound (SMILES): O=C(Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21)NC1CCCC1
InChIKey: IHBFOUZRTQBFID-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.59, ALogP 3.77, HBA 5, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): COCCN(CCOC)c1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: WEIOKHLIOSZENK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.83, ALogP 2.57, HBA 7, HBD 0, PSA 65.3, QED 0.61
Compound (SMILES): COc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIKey: JRQHJDMVYPZDRI-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 473.54, ALogP 3.5, HBA 10, HBD 3, PSA 123.7, QED 0.44
Compound (SMILES): COc1ccc(OC)c(Nc2ncnc3sccc23)c1
InChIKey: JPKRTGHLTLDQFZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.34, ALogP 3.45, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(Cl)cc3)cc12
InChIKey: GGLMVIHIBPJDDO-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 95700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 501.03, ALogP 4.34, HBA 6, HBD 3, PSA 95.47, QED 0.34
Compound (SMILES): Cc1nc2nc(O)c3c(n2n1)N=C1CC(C)(C)CC(O)=C1C3c1ccccc1
InChIKey: DQMIBJDNMXJXIA-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 375.43, ALogP 3.99, HBA 7, HBD 2, PSA 95.9, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(Sc2nnc(-c3cccs3)o2)c2ccccc2)c1
InChIKey: LGIFHGBAMCQMJP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.55, ALogP 5.89, HBA 6, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: DZIALMJGWGUREU-OJJQZRKESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.49, ALogP 3.36, HBA 7, HBD 0, PSA 96.35, QED 0.25
Compound (SMILES): CCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIKey: XKSZUJVLXLFQJO-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 389.45, ALogP 2.63, HBA 7, HBD 0, PSA 74.3, QED 0.6
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccs2)c1C
InChIKey: NTQQGKVQLCZFSI-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 473.55, ALogP 2.39, HBA 8, HBD 2, PSA 112.17, QED 0.47
Compound (SMILES): CCOP(=O)(OCC)c1cccc(OP(=O)(c2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)c1
InChIKey: NAHGDSGMDJYSMI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.37, ALogP 4.7, HBA 9, HBD 0, PSA 148.11, QED 0.2
Compound (SMILES): CC1(C)C(=O)OC(c2cccs2)C2(CCCCC2)C1=O
InChIKey: VNSWWVDURHMVMH-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 292.4, ALogP 3.89, HBA 4, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: OOISZMUONVEBLA-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 471.56, ALogP 3.96, HBA 5, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc3c2OCO3)CC1
InChIKey: BSSDOTHQEYWGLS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.47, ALogP 3.8, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
InChIKey: KGZUHYIHYBDNLC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.4, ALogP 3.1, HBA 5, HBD 2, PSA 93.28, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O
InChIKey: LBMVWKKTMWODMQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.33, ALogP 2.7, HBA 3, HBD 2, PSA 90.47, QED 0.72
Compound (SMILES): COc1ccc(-n2nccc2-c2nn(-c3cccc(OC)c3)c(=O)n(C)c2=O)cc1
InChIKey: VKVXJKITBQOEJA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.41, ALogP 1.8, HBA 9, HBD 0, PSA 93.17, QED 0.5
Compound (SMILES): COc1cc(NC(=O)Cc2ccccc2)cc(OC)c1
InChIKey: IZUPVBJGUXDAGU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.32, ALogP 2.89, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1OC
InChIKey: CGUMHEXMMYNLKM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.55, ALogP 4.4, HBA 9, HBD 1, PSA 91.41, QED 0.37
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2ccccc2F)c(C)o1
InChIKey: JXEKUPLJODCRGI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.28, ALogP 2.83, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)O)=C(C#N)C1c1ccco1
InChIKey: BSVGRWQJZLARDX-SSZFMOIBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.38, ALogP 3.2, HBA 7, HBD 2, PSA 116.05, QED 0.76
Compound (SMILES): CC(NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)(C)C
InChIKey: JWUACHIPJWCTHH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.83, ALogP 4.63, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2cccc(Cl)c2Cl)c1
InChIKey: KJGFWZJWDOUVJU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.3, ALogP 3.64, HBA 6, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\NNC(=O)c2ccncc2)C1=O
InChIKey: HTSFIKNZASOAMC-CSKARUKUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.29, ALogP -0.54, HBA 6, HBD 3, PSA 120.5, QED 0.29
Compound (SMILES): CCOc1ccc(C(C)(N)C(=O)O)cc1
InChIKey: KDMLGZZVBSGVPE-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 209.25, ALogP 1.34, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): Oc1nc(S)nnc1Cc1ccccc1
InChIKey: FVLMRSJALFJPOF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 219.27, ALogP 1.46, HBA 5, HBD 2, PSA 58.9, QED 0.75
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCN3CCOCC3)c(C)o2)c1
InChIKey: VFIUOSVWBBARDH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.52, ALogP 1.02, HBA 8, HBD 1, PSA 110.97, QED 0.62
Compound (SMILES): CCCN(Cc1cc2cccc(C)c2nc1O)C(=O)c1cccc(OC)c1
InChIKey: ZYOBXEHOQCRALZ-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 364.45, ALogP 4.31, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1
InChIKey: FHNOQNOHPRYWQX-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.38, ALogP 2, HBA 4, HBD 3, PSA 109.49, QED 0.59
Compound (SMILES): Nc1nc2ccc(C(=O)NC3CCCCC3)cc2s1
InChIKey: RCUPCRRATJFKTJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.38, ALogP 2.94, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIKey: UOFHLAGBKBBFMM-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 315.4, ALogP 3, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): CCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1
InChIKey: WWZHRJDMAZBTGY-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 334.4, ALogP 2.18, HBA 6, HBD 1, PSA 88.33, QED 0.93
Compound (SMILES): Cc1nc(N)nc(SCc2ccc([N+](=O)[O-])cc2)c1N
InChIKey: IYYMFIHFKBMOHK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.34, ALogP 2.15, HBA 7, HBD 2, PSA 120.96, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2nc(NCc3ccc(OCc4ccccc4)cc3)nn2c1O
InChIKey: HZRYBAIVPMXOHH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.44, ALogP 3.2, HBA 9, HBD 2, PSA 110.87, QED 0.42
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIKey: JHMUGNOCEPLDSC-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 350.33, ALogP 4.31, HBA 5, HBD 1, PSA 102.45, QED 0.42
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIKey: KAALVHHDRHLPQP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.44, ALogP 2.75, HBA 6, HBD 1, PSA 87.95, QED 0.58
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: LJDHTCKGKNAOGJ-FOWTUZBSSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 3.61, HBA 5, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2cccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c21
InChIKey: GLTUVBDNNAOPQF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.45, ALogP 3.5, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1-c1ccccc1
InChIKey: PIDUQWNQORYOIR-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 397.81, ALogP 4.39, HBA 5, HBD 1, PSA 85.61, QED 0.65
Compound (SMILES): Clc1ccc(-c2nnnn2-c2ccc(Cl)c(Cl)c2)cc1Cl
InChIKey: YXHPXFQFVVHCME-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.03, ALogP 4.94, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Cl
InChIKey: PQNWTISXSBUROJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.88, ALogP 3.77, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1csc(C(=O)NCC(=O)NNC(=O)c2cccc(Cl)c2)c1
InChIKey: GHJKCJWGKCVFCR-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 351.82, ALogP 1.9, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): Cc1cccc(C)c1OCCCCCNCCO
InChIKey: PZEFPTMJEOEFSI-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 251.37, ALogP 2.43, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: WVCVZUPWTBQQKX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.28, ALogP 3.38, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccccc1C1NC(c2ccccc2C)C([N+](=O)[O-])C(C)(C)C1[N+](=O)[O-]
InChIKey: BYFACTYMSQYNAL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.45, ALogP 4.01, HBA 5, HBD 1, PSA 98.31, QED 0.64
Compound (SMILES): CCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIKey: ALIGMCLBODTFRV-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 286.36, ALogP 3.57, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): CC(=O)C(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1
InChIKey: HDVCYGFIRPUSDM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.54, ALogP 1.23, HBA 10, HBD 1, PSA 109.78, QED 0.48
Compound (SMILES): Cc1cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2c(N)n1
InChIKey: ONMABODEWFYESP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.48, ALogP 1.46, HBA 8, HBD 1, PSA 92.65, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1
InChIKey: QWXIBVHGPCCCCW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 383.45, ALogP 0.81, HBA 5, HBD 3, PSA 99.35, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1
InChIKey: LZSXHSUAHXJGMD-OUKQBFOZSA-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 347.44, ALogP 5.2, HBA 3, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): CCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MZHCSQIGVIPNKB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.57, ALogP 3.08, HBA 5, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc1n2CCSC1
InChIKey: LVAWIRNGBXGGLK-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 235.27, ALogP 2.19, HBA 5, HBD 0, PSA 60.96, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(Cl)nc1
InChIKey: FOOHVYPYYBWNQL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.83, ALogP 3.62, HBA 5, HBD 1, PSA 84.67, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(C)c3C)C2=O)c1
InChIKey: FUWWUGSWWBLLEW-YVLHZVERSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.47, ALogP 3.63, HBA 5, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): c1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2cccnc2)nc1
InChIKey: WVNFNWLEDGDRRB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.5, ALogP 4.9, HBA 4, HBD 1, PSA 49.74, QED 0.46
Compound (SMILES): O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: KLHVHEBPAZFFPJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.42, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): O=C1N/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)N1Cc1ccccc1
InChIKey: PTRDPDAHPUDGQR-CPNJWEJPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.38, ALogP 3.71, HBA 3, HBD 1, PSA 54.34, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2c(Br)cnn2CC)sc(C)c1C
InChIKey: PQXPYUPMDJBLMC-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 400.3, ALogP 3.77, HBA 6, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): CCCCNc1ncnc2sc3c(c12)CCN(CCC)C3
InChIKey: HVSWJMBSSJJWTD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.46, ALogP 3.67, HBA 5, HBD 1, PSA 41.05, QED 0.83
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cc(-c2cccnc2)nc1N
InChIKey: IHXZLFVZXDEAEP-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 351.21, ALogP 4.03, HBA 4, HBD 1, PSA 75.59, QED 0.76
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C1c1ccc(Br)cc1)Nc1ccccc12
InChIKey: MTSKAOKUDRLMGT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.24, ALogP 3.91, HBA 5, HBD 2, PSA 88.87, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: YYORRJITCJDTKB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.27, ALogP 1.39, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIKey: YOWLCFYLPASUQE-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 301.32, ALogP 2.57, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIKey: CAXZRZCSYXNEAU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.45, ALogP 3.47, HBA 8, HBD 2, PSA 145.07, QED 0.3
Compound (SMILES): CCN(C(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)c1ccccc1
InChIKey: QRLBNCAXEBNIKL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 419.48, ALogP 2.74, HBA 5, HBD 0, PSA 71.85, QED 0.46
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl
InChIKey: BAZSQVVPQOFQKB-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 354.54, ALogP 5.29, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): Cc1ccc(OCCCn2c(=O)sc3ccccc32)cc1
InChIKey: KTYNPDOZYJXRTL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.4, ALogP 3.84, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(OC(F)F)cc3)C2=O)cc1
InChIKey: CFHITMNSFPTLNN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 511.48, ALogP 3.74, HBA 6, HBD 2, PSA 106.2, QED 0.42
Compound (SMILES): N#Cc1ccccc1Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: UWGRSYSEKCDLNK-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 342.42, ALogP 4.85, HBA 4, HBD 0, PSA 45.79, QED 0.5
Compound (SMILES): Cc1c(NC(=O)COC(=O)C(c2ccc(Cl)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PBYVQMPIUAYQKL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.94, ALogP 4.06, HBA 6, HBD 1, PSA 82.33, QED 0.54
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3ccc(C#CCCO)cc3)C2)c(OC)c1
InChIKey: JSPRIJVFKXQTMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 3.53, HBA 5, HBD 1, PSA 59, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)O)C2c2ccccn2)cc1
InChIKey: YVFQGWLZSMAUIU-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 352.39, ALogP 2.35, HBA 5, HBD 2, PSA 90.73, QED 0.81
Compound (SMILES): CC(C)CNC(=O)c1cccc(C(=O)NCC(C)C)c1
InChIKey: MEQFJPJEIKNDHL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.38, ALogP 2.46, HBA 2, HBD 2, PSA 58.2, QED 0.84