lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1
InChIKey: QLDRHFKEIMHABT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.44, ALogP 3.69, HBA 6, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(O)nc2c1
InChIKey: RESOBKFWBJDVQX-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 446.53, ALogP 4.69, HBA 7, HBD 1, PSA 79.96, QED 0.44
Compound (SMILES): CCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(F)c3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIKey: UQBZRGWUDBWRMU-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 501.56, ALogP 6.46, HBA 7, HBD 3, PSA 97.4, QED 0.23
Compound (SMILES): Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1C
InChIKey: KQAWICQCCNBHBU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.35, ALogP 1.38, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Oc1ccc(C[C@H]2CNCCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: QJGNPINIOGAPKM-SFHVURJKSA-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 432.41, ALogP 4.49, HBA 3, HBD 2, PSA 35.5, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)oc1cc(O)ccc12
InChIKey: CITXJRIERIBQDR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 200.19, ALogP 3, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): COc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1
InChIKey: CYZBPICWBFWLLL-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 375.39, ALogP 3.16, HBA 8, HBD 1, PSA 83.32, QED 0.57
Compound (SMILES): O=C(NC1CCCC1)C(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1cccs1
InChIKey: NDUAHJZGTCDMGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.57, ALogP 3.32, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccccn1
InChIKey: BEYYWYBNNIFKOZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.28, ALogP 1.91, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): O=c1cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)n1-c1cccc(Br)c1
InChIKey: PDYVMKZQXWTVSE-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 445.29, ALogP 2.75, HBA 5, HBD 1, PSA 61.34, QED 0.67
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN2CCOCC2)cc1
InChIKey: YDEUUGUBAVCAJO-XLNRJJMWSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4510 nM (pChEMBL 5.3460001945495605)
Descriptors: MW 468.51, ALogP 2.21, HBA 7, HBD 2, PSA 123.04, QED 0.24
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](CCON=C(C)C)C=C[C@@H]1OC(C)=O
InChIKey: NLSWTORGLXVICM-KKUMJFAQSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 313.35, ALogP 1.61, HBA 7, HBD 0, PSA 83.42, QED 0.23
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C(N)=O)cc1
InChIKey: MFQDXYAFOXRWDU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 306.34, ALogP 1.59, HBA 4, HBD 2, PSA 98.49, QED 0.88
Compound (SMILES): CCOP(=O)(/C=C(\Cl)c1ccccc1)C(O)c1ccc(F)cc1
InChIKey: RLQQPABUYWLQBH-VBKFSLOCSA-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 354.75, ALogP 5.37, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: IVPXKTFKBQQHGV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.46, ALogP 1.83, HBA 6, HBD 1, PSA 90.29, QED 0.65
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1cccc2nsnc12
InChIKey: DZOROJBXKVHTQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.37, ALogP 1.56, HBA 6, HBD 1, PSA 84.84, QED 0.79
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1C(=O)CN(C)C(=O)c2ccccc21
InChIKey: JVUVBJOJCGCOQO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.42, ALogP 2.08, HBA 3, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): Cc1ccc(SCC(=O)NC(=O)NCc2ccccc2)c(C)c1
InChIKey: HZROERCLVWBETG-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 328.44, ALogP 3.42, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1c(Br)cc(C(=O)O)c(C)c1C
InChIKey: RZMHOTLNHRMNQM-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 243.1, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN1/C(=C/C(=O)CSc2ccccc2C(=O)O)C(C)(C)c2ccccc21
InChIKey: YWIJTIGKAKYMJY-XDHOZWIPSA-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 367.47, ALogP 4.36, HBA 4, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIKey: CVTYUSFLTHAYLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.76, ALogP 3.57, HBA 8, HBD 3, PSA 132.14, QED 0.45
Compound (SMILES): CCCCN(C(=O)c1c(CC)noc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: GGDKFIHJWNRSLM-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 391.47, ALogP 2.08, HBA 7, HBD 2, PSA 127.22, QED 0.71
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: SGQOJIKCWTXBFA-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 353.33, ALogP 1.57, HBA 6, HBD 2, PSA 98.66, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC
InChIKey: NWCUWQNWIBOHNR-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 472.52, ALogP 2.96, HBA 8, HBD 1, PSA 115.11, QED 0.47
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1
InChIKey: WHIZBBOEHIOEDP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 263.25, ALogP 2.15, HBA 6, HBD 0, PSA 70.79, QED 0.79
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
InChIKey: QFZYHUIMUQVDLH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.48, ALogP 3.45, HBA 8, HBD 1, PSA 70.04, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1
InChIKey: ZGDPKPQAYIWQCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.47, ALogP 2.68, HBA 4, HBD 1, PSA 71.41, QED 0.91
Compound (SMILES): CCOc1cccc(N2C(=O)CC(N3CCN(c4ccc(S(=O)(=O)CC)cc4)CC3)C2=O)c1
InChIKey: GTEDOFUTEVCNJY-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 471.58, ALogP 2.33, HBA 7, HBD 0, PSA 87.23, QED 0.57
Compound (SMILES): CNC(=O)C1(CC(C)C)C=CCN1C(C)=O
InChIKey: AAUDCECUTJMLMI-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 224.3, ALogP 0.94, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): Cc1ccc(C)c(-n2nc3c4c(ccc3c2O)C(=O)c2ccccc2C4=O)c1
InChIKey: SQEFEZFMHDFXOP-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 368.39, ALogP 4.12, HBA 5, HBD 1, PSA 72.19, QED 0.48
Compound (SMILES): O=C(Cc1ccc(Br)cc1)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: UBRRSYNDZYVFOY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.22, ALogP 3.19, HBA 5, HBD 0, PSA 61.83, QED 0.58
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: QPXJXDKXQXQOFU-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 382.45, ALogP 2.87, HBA 7, HBD 1, PSA 78.27, QED 0.66
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O
InChIKey: LFXJQJAFJZHZLF-DGIBIBHMSA-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 399.44, ALogP 3.62, HBA 5, HBD 2, PSA 109.75, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1C1(O)C(=O)N(C(C)C)c2ccccc21
InChIKey: VLDRNGBPQHFBNE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 3.47, HBA 2, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): COC(=O)c1cc(C(=O)NCc2ccccc2)c(O)nc1C
InChIKey: SCVGYZVGMGTVLX-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 300.31, ALogP 1.81, HBA 5, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1
InChIKey: ROXTWSBDKOSUNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.29, ALogP 3.27, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): CC(C(=O)Nc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: ARZVFIFKEQOLHM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.28, ALogP 2.73, HBA 4, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WEXPPMYHEBFJND-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.9, ALogP 2.38, HBA 7, HBD 1, PSA 121.55, QED 0.43
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIKey: JTFJQPSSEFHINL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.29, ALogP 1.66, HBA 5, HBD 2, PSA 88.1, QED 0.8
Compound (SMILES): CCSc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1
InChIKey: UKRQCXPMLJTXTK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.49, ALogP 0.6, HBA 11, HBD 1, PSA 112.87, QED 0.58
Compound (SMILES): O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KWDGCDXUEMCCOQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 496.3, ALogP 3.49, HBA 8, HBD 0, PSA 125.05, QED 0.2
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2F)c2ccccc21
InChIKey: QUXCHFGPVLWDNW-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 256.28, ALogP 2.53, HBA 3, HBD 0, PSA 26.93, QED 0.69
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1OC
InChIKey: RVOFYUWFRORELD-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 346.39, ALogP 2.23, HBA 8, HBD 0, PSA 88.36, QED 0.74
Compound (SMILES): COc1ccc(N2CC(NC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2=O)cc1
InChIKey: QIFQYFPQGFSNPO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 391.43, ALogP 2.59, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)O)c(C)nc32)cc1
InChIKey: IPTLOKISWIMWAH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.4, ALogP 3.67, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(SCCc2ccncc2)cc1
InChIKey: OZXZVDDDMNACHH-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 260.32, ALogP 3.32, HBA 4, HBD 0, PSA 56.03, QED 0.47
Compound (SMILES): Oc1c2c(nc3nc(NCc4cccc5ccccc45)nn13)CCC2
InChIKey: ADVAJKSOIWLHPJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.38, ALogP 3.08, HBA 6, HBD 2, PSA 75.34, QED 0.6
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: FAALFCIDNMPXJU-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 413.48, ALogP 4.89, HBA 6, HBD 1, PSA 85.84, QED 0.51
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccccc1)NC1CCCCC1
InChIKey: DOFUTKPTHDOSED-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.43, ALogP 2.44, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1
InChIKey: VUZRFPRMNHAOSH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.42, ALogP 3.55, HBA 6, HBD 0, PSA 65.53, QED 0.71
Compound (SMILES): COC(=O)c1ccc(Cc2ccc(C(=O)OC)o2)o1
InChIKey: YBJWZTFYWFFRFR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.23, ALogP 2.04, HBA 6, HBD 0, PSA 78.88, QED 0.79
Compound (SMILES): CCc1oc(C(=O)O)cc1COC
InChIKey: LNTFJABOWLAOHQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 184.19, ALogP 1.69, HBA 3, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc(F)cc1
InChIKey: JQIYPJGZVJNYEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.32, ALogP 2.16, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): CC(=O)OC1(c2ccccc2)CCN(C)C(C)C1C.Cl
InChIKey: BLGMIVPYROQALJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.37, ALogP 2.81, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCc3cccnc3)o2)c1
InChIKey: MXTIVYBTUHKIEB-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 329.38, ALogP 3.44, HBA 7, HBD 0, PSA 70.27, QED 0.64
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)C1c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: UIRHLVVFWAYYHY-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 434.83, ALogP 5.03, HBA 5, HBD 1, PSA 100.75, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3n2)cc1
InChIKey: IFUSMZUVVCEWOO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 522.49, ALogP 4.47, HBA 8, HBD 1, PSA 95.45, QED 0.37
Compound (SMILES): Cc1ccc(Cn2ncc3c(N4CCN(c5ccc(C)cc5)CC4)ncnc32)cc1
InChIKey: OJTUEASMVVJXHR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.51, ALogP 3.82, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
InChIKey: RHXSPRBJLXYTDA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 277.36, ALogP 2.82, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CC1(C)C2CCC1(C)C(NC(=O)CCN1CCCCC1)C2
InChIKey: WUNJCWGRLXZQTB-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 292.47, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(OC(=S)N2CCOCC2)c1
InChIKey: KEMGTVYZPCBGOZ-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 421.32, ALogP 3.7, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)nc2n3CCOC2)cc1OC
InChIKey: FXEBIUSMEBIZHT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 381.43, ALogP 2.56, HBA 6, HBD 1, PSA 74.61, QED 0.71
Compound (SMILES): COc1nc(NCC(C)C)nc(Oc2ccc(OCc3ccccc3)nn2)n1
InChIKey: IXYBUUXDMDDDJG-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 382.42, ALogP 3.11, HBA 9, HBD 1, PSA 104.17, QED 0.6
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: ITORMWVAWJHCMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.37, ALogP 3.38, HBA 6, HBD 2, PSA 77.29, QED 0.57
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)O)cn(C3CCCC3)c(=O)c21
InChIKey: QKNAQUQJZJIRNX-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 310.35, ALogP 3.31, HBA 4, HBD 1, PSA 64.23, QED 0.79
Compound (SMILES): N#Cc1ccccc1NC(=O)C(=O)NCC(c1cccnc1)N1CCc2ccccc2C1
InChIKey: CXXPFSDOKMTLMB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.49, ALogP 2.81, HBA 5, HBD 2, PSA 98.12, QED 0.61
Compound (SMILES): Cc1cc2c(nc1C)CCCN2C[C@H](C)O/N=C\[C@@H](C)[C@H](OCc1ccccc1)C(C)C
InChIKey: QVGJTJGHKZZHRJ-YYJXFOBESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 223872.1 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 437.63, ALogP 5.72, HBA 5, HBD 0, PSA 46.95, QED 0.35
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1cnc2sc(N3CCCC3)nn2c1=O
InChIKey: SOUPINNCPIIQCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.87, ALogP 2.97, HBA 7, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCCC3)ccc1O2
InChIKey: ILPYDRYQVFTKGJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.45, ALogP 2.03, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(C(C)C)cc1
InChIKey: KSQNKJDGGCZOAG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.51, ALogP 5.64, HBA 5, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)NCc1ccc(N(C)C)cc1
InChIKey: GGYSEJQRMQUMPG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.62, ALogP 2.52, HBA 5, HBD 1, PSA 90.03, QED 0.68
Compound (SMILES): CCOc1c(Cl)cnn(-c2ccc(C)cc2)c1=O
InChIKey: GNVIJRGWNYDSFH-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 264.71, ALogP 2.59, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1Br
InChIKey: FUNWMTNILQRVOU-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 430.39, ALogP 3.98, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccccc2)Cc2ccco2)c(C)c1
InChIKey: DGLURLFETQTVJX-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 490.59, ALogP 4.55, HBA 7, HBD 1, PSA 105.4, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2C)cc1Cl
InChIKey: SQPYALUPOKZWFN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.01, ALogP 5.91, HBA 4, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)s1
InChIKey: FUDXZZJAYOQNGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 4.09, HBA 9, HBD 1, PSA 94.82, QED 0.4
Compound (SMILES): O=C(CCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: NAQUQQOGVLCDQX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.64, ALogP 3.01, HBA 7, HBD 2, PSA 102.32, QED 0.4
Compound (SMILES): CC1=Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Sc2ccc(C)cc21
InChIKey: XUIVZPWMVZYHEH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.97, ALogP 6.23, HBA 3, HBD 1, PSA 41.46, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2)C(=O)OC
InChIKey: WMDHVFAJVWPXIE-HNXPILFWSA-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 534.36, ALogP 4.18, HBA 8, HBD 1, PSA 109.39, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2ccccc21
InChIKey: RIAYZJVKRQJSBF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 238.29, ALogP 3.28, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)cc1
InChIKey: QBUJTFKRUOOPMH-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 424.53, ALogP 4.11, HBA 5, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: FSRFBCKEXSDAJP-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 339.37, ALogP 3.63, HBA 6, HBD 0, PSA 73.31, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1
InChIKey: QAGMSGKJIFYBFO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.77, ALogP 1.64, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CC(C)NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: HPJHVKZJZYPKEE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.89, ALogP 3.58, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): COc1ccc(-c2c(Oc3cccc(C)c3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: VCLMFABCCMMMHP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.48, ALogP 6.35, HBA 4, HBD 0, PSA 50.75, QED 0.37
Compound (SMILES): CCN(C(=O)CSc1nnc(-c2ccccc2C)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: OGKQMPUJXBMWLG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.6, ALogP 2.42, HBA 9, HBD 2, PSA 131.9, QED 0.35
Compound (SMILES): COc1ccccc1N/C=C/C(=C(C#N)C#N)N(C)C
InChIKey: NOPDDEWRVASLGT-CMDGGOBGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.32, ALogP 2.48, HBA 5, HBD 1, PSA 72.08, QED 0.66
Compound (SMILES): CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCCC2
InChIKey: RASPBBBCFOURIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.64, ALogP 4.35, HBA 6, HBD 1, PSA 67.23, QED 0.38