lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-LDADJPATSA-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 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): Cc1ccc(-c2ccc(CO)o2)cc1N
InChIKey: JCVNEKSUAUHIEG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 203.24, ALogP 2.33, HBA 3, HBD 2, PSA 59.39, QED 0.74
Compound (SMILES): CCN(CC)CCNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O.Cl
InChIKey: CFRWZAZQOFCBIR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 2.83, HBA 5, HBD 2, PSA 74.57, QED 0.62
Compound (SMILES): Sc1nnc(Cn2c(-c3ccccn3)nc3ccccc32)n1-c1ccc2c(c1)OCCO2
InChIKey: FALMRISDPCTNLZ-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 442.5, ALogP 3.79, HBA 9, HBD 1, PSA 79.88, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C(=O)NCc2cccc(C(F)(F)F)c2)CC1
InChIKey: UKTJIEZBXPYUSQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.41, ALogP 3.75, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: JPRLKPLKPULHAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.55, ALogP 3.01, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCCCCC1CC(=O)N(Cc2ccc(Cl)cc2)C(=O)N1
InChIKey: YDVKRMFWETWLIZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.81, ALogP 3.73, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCC(=O)N(CCN1CCOCC1)Cc1cc2cc3c(cc2nc1Cl)OCO3
InChIKey: GNRQLEVYONMANW-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 405.88, ALogP 2.69, HBA 6, HBD 0, PSA 64.13, QED 0.69
Compound (SMILES): CC1CCCCC1NC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1
InChIKey: ZJJNLYJDTDDBFZ-XNTDXEJSSA-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 341.41, ALogP 2.15, HBA 4, HBD 2, PSA 105.21, QED 0.61
Compound (SMILES): CCOCCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MYOMGYBWLLCHFS-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 321.38, ALogP 0.07, HBA 8, HBD 0, PSA 74.29, QED 0.73
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)Nc2ccccc2N2CCCCC2)cc1
InChIKey: BJEPTDYVBRVEKX-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 377.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: LMNTXJXHDJBQAI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1
InChIKey: SMCHFFMCJXFBCY-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 397.5, ALogP 2.3, HBA 7, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2cc(Br)c(OC)c(OC)c2)C(C(=O)OC)=C1
InChIKey: QMDDTWGQSBYSAK-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 470.32, ALogP 2.63, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): O=C(O)C(=O)O.OCCN1CCN(c2cc(-c3ccccc3)c3ccccc3n2)CC1
InChIKey: LMJUQPDMTJHFPQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 333.44, ALogP 3.02, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1
InChIKey: FPGYLAGRFVONHJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.5, ALogP 4.9, HBA 7, HBD 1, PSA 100.53, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3s2)cc(OC)c1O
InChIKey: UJBXCLPXVBYQIB-BQYQJAHWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.38, ALogP 4.19, HBA 5, HBD 1, PSA 51.58, QED 0.78
Compound (SMILES): c1ccc(N2CCN(c3nc4ccccc4[nH]3)CC2)nc1
InChIKey: DEQXICUKILJIKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.35, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): COc1ccc(C(Nc2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1
InChIKey: PPCSRPJKXARTHQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.42, ALogP 5.76, HBA 7, HBD 1, PSA 99.93, QED 0.3
Compound (SMILES): Nc1ccc(C(=O)C(=O)c2ccc(N)cc2)cc1
InChIKey: TYWAOIBYSDORAH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.26, ALogP 1.92, HBA 4, HBD 2, PSA 86.18, QED 0.49
Compound (SMILES): Nc1ccccc1SCC1CSc2nc3ccccc3c(=O)n21
InChIKey: MSFLFFYHMCZLJG-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 341.46, ALogP 3.42, HBA 6, HBD 1, PSA 60.91, QED 0.45
Compound (SMILES): Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: PZHGBWKPRMYCEF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2onc(C)c2Cl)c1
InChIKey: WQFWVPFNADXWGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.69, ALogP 3.09, HBA 4, HBD 1, PSA 72.2, QED 0.88
Compound (SMILES): Cn1nc(C(=O)Nc2ccccc2)c2c1-c1ccccc1S(=O)(=O)C2
InChIKey: INRUYMBDRPZILK-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 353.4, ALogP 2.63, HBA 5, HBD 1, PSA 81.06, QED 0.77
Compound (SMILES): COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(F)c(C)c1
InChIKey: OARHZVIRWWHQCE-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 380.37, ALogP 3.34, HBA 4, HBD 2, PSA 88.26, QED 0.68
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: NIONLXQYAZPYQD-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 290.37, ALogP 3.62, HBA 5, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1
InChIKey: JEPDSQBXBAVXBW-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 425.94, ALogP 4.88, HBA 5, HBD 0, PSA 56.57, QED 0.7
Compound (SMILES): CC1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIKey: PVMWWVGWCFURMB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.41, ALogP 2.78, HBA 5, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2ccco2)cc1
InChIKey: ZAIYXUMBSFQPKH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.55, ALogP 3.2, HBA 7, HBD 1, PSA 118.28, QED 0.56
Compound (SMILES): Cc1ccc(SCCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: TWHPASCGMOSXSJ-JXMROGBWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.42, ALogP 3.82, HBA 4, HBD 1, PSA 72.24, QED 0.27
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N(C)C
InChIKey: NWRSHSVHVZGUOX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 1.52, HBA 7, HBD 0, PSA 73.14, QED 0.79
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIKey: SASPNJVWTFVLFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 545.66, ALogP 2.29, HBA 7, HBD 1, PSA 122.32, QED 0.34
Compound (SMILES): N#Cc1ccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1
InChIKey: TUYHAXDPQNIKOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.3, ALogP 2.83, HBA 4, HBD 1, PSA 74.48, QED 0.95
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1
InChIKey: VMVAQKZYRKXDJB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.25, ALogP 3.17, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): O=C(CN(C(=O)c1csnn1)c1ccccc1F)NCc1ccccc1
InChIKey: WEYJYTADDDGGPI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.41, ALogP 2.64, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1ccc(F)cc1)C(=O)N2
InChIKey: ISSMYPNEPCVKCQ-ZROIWOOFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): COc1ccc(C2N(c3cc(Cl)ccc3OC)C(=O)C3CCCN32)cc1OC
InChIKey: BDOYTMGEJAWMSG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 402.88, ALogP 3.88, HBA 5, HBD 0, PSA 51.24, QED 0.76
Compound (SMILES): COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccncc1
InChIKey: GOQYFGPLSWYKHI-HYARGMPZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.5, ALogP 4.91, HBA 6, HBD 0, PSA 68.73, QED 0.49
Compound (SMILES): COC(=O)c1cc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1
InChIKey: KYSTXJVKQGFAAS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.88, ALogP 2.86, HBA 7, HBD 1, PSA 115.84, QED 0.67
Compound (SMILES): Cc1ccccc1Cn1cccc1/C=C1/C(=N)N2C=CSC2=NC1=O
InChIKey: VXWFOYPJJHHMII-VXBULBDJSA-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 348.43, ALogP 3.62, HBA 4, HBD 1, PSA 61.45, QED 0.86
Compound (SMILES): Cc1ccc(O)c(N=Cc2ccc(C)s2)c1
InChIKey: WQCATVVBVTULPD-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.32, ALogP 3.82, HBA 3, HBD 1, PSA 32.59, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: JDAPZGDEAHHVJE-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 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): CC(=O)c1sc2nc(=O)c(C)nn2c1C
InChIKey: VZVMRUIJNAMBDN-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 223.26, ALogP 0.97, HBA 6, HBD 0, PSA 64.33, QED 0.68
Compound (SMILES): Cc1nn(C)c(C)c1Sc1ccc(Br)cc1
InChIKey: OBAPCALKAKTEGI-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 297.22, ALogP 3.95, HBA 3, HBD 0, PSA 17.82, QED 0.83
Compound (SMILES): Cn1nnnc1SCc1c(F)cccc1F
InChIKey: NJUQHCNCNLCKPX-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 242.25, ALogP 1.78, HBA 5, HBD 0, PSA 43.6, QED 0.77
Compound (SMILES): CN1CCN(c2ccc3nccnc3c2)CC1
InChIKey: NSSDPEMRBJPBTO-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 228.3, ALogP 1.38, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: LVTHFFNYQHULJI-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 311.43, ALogP 4.13, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1
InChIKey: HGXZYLPXDVXEKZ-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 269.3, ALogP 3.15, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccc2c(c1)OCCO2
InChIKey: MZCXNHYPIVCMPV-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 372.85, ALogP 4.35, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIKey: WBYGYFJKFKFGLR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1ccc(CSCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WIDNLHAUFFCJRA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.46, ALogP 3.11, HBA 5, HBD 1, PSA 89.31, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1Sc1ccc(F)cc1
InChIKey: JMSXCFWYLIKSSI-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 430.5, ALogP 3.91, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): CC1CCCCC1NC(=O)CSc1nncs1
InChIKey: MFVNSYINEXBGAN-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 271.41, ALogP 2.33, HBA 5, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: AFFWKBQQXVTAPD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.36, ALogP 2.82, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: GNZOGHIBRLASHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.99, ALogP 5.08, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1
InChIKey: ZOTYTCHYQKVCTE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.8, ALogP 4.3, HBA 3, HBD 0, PSA 42.68, QED 0.8
Compound (SMILES): c1cc(CNCCc2ccc3c(c2)OCO3)ccn1
InChIKey: VLNUZUCHNZLNHA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.3, ALogP 2.14, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COc1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIKey: GPEJVDMNVBFQCA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.81, ALogP 3.17, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): COc1cccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)c1
InChIKey: LIMQYBVHNFMAIN-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 351.41, ALogP 3.02, HBA 7, HBD 2, PSA 87.22, QED 0.75
Compound (SMILES): CCOc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1
InChIKey: KRHZYXDJYVTJSG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.34, ALogP 2.68, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2
InChIKey: LDCBDIVJEHCCPA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.35, ALogP 2.98, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCOCCCNC(=O)Cc1ccc(Br)cc1
InChIKey: YSSQGHPNGFVWOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.2, ALogP 2.53, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)no1
InChIKey: VOFKMTJHOMVZTH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 379.44, ALogP 2.03, HBA 6, HBD 1, PSA 101.74, QED 0.82
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc3c(cc1Br)OCO3)n2C
InChIKey: XTPPLTQYSMJXHB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.25, ALogP 2.38, HBA 7, HBD 1, PSA 91.14, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: BRWOQCXXKVWYTL-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 281.4, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1
InChIKey: OJKDKFWXRPRPRP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.16, ALogP 3.71, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
InChIKey: UEEXOLIVWUEJJL-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 430.53, ALogP 2.64, HBA 6, HBD 0, PSA 96.61, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c1nnc(SCC(=O)N3C(C)CCCC3C)nc1n2C
InChIKey: TWPCNTBDKYFQRE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.52, ALogP 3.41, HBA 7, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): CCCc1n[nH]c(SCc2ccccc2Cl)n1
InChIKey: NNMNFKQMDNPDNV-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 267.79, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIKey: DJCTYLIRWHIXJR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.47, ALogP 3.47, HBA 6, HBD 1, PSA 66.51, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIKey: KRUIKOLXAJOZBP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 3.2, HBA 6, HBD 1, PSA 80.31, QED 0.88
Compound (SMILES): Cc1nnc(SCC(=O)NCc2ccco2)n1-c1ccccc1
InChIKey: YRZMPXBFBNAMED-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 328.4, ALogP 2.58, HBA 6, HBD 1, PSA 72.95, QED 0.7
Compound (SMILES): CCCNc1[nH]cnc2ncnc1-2
InChIKey: CIAUYDNALIJKPK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 177.21, ALogP 1.13, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC1CC1
InChIKey: SHBGCXROHGRVNO-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 348.4, ALogP 1.76, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(-c2cccs2)on1
InChIKey: QUASJRMTBIGCMO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.76, ALogP 4.31, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1ccc2nc(NC(=O)CCCc3nc4ccccc4s3)sc2c1
InChIKey: OYBYBYRPENJHEL-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 206.72 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.5, ALogP 5.18, HBA 5, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)s1.Cl
InChIKey: UVOSPKRZHGMIGZ-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 350.51, ALogP 2.87, HBA 4, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCOCC2)no1
InChIKey: OYKZSDBALRFHAX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.3, ALogP 1.82, HBA 5, HBD 0, PSA 64.8, QED 0.86
Compound (SMILES): C=CCNC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: SZRLUKFNVNZUDL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.15, ALogP 3.02, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)NCc2ccco2)sc2c1CCC(C)C2.O=C(O)C(=O)O
InChIKey: WCYBQVNKEVVYPP-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 390.51, ALogP 3.76, HBA 6, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): CCCC(=O)C1=C(Nc2ccc(N)cc2)CC(C)(C)C(C(=O)OC)C1=O
InChIKey: VEJMNTJXVQQHBH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.44, ALogP 3.09, HBA 6, HBD 2, PSA 98.49, QED 0.35
Compound (SMILES): CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)N(CC)CC
InChIKey: LHZKRSHXEPTXBG-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 412.54, ALogP 2.01, HBA 9, HBD 1, PSA 107.52, QED 0.32
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2cccc(OCCO)c2)C1
InChIKey: VYICTOMZIKPSSD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.49, ALogP 3.52, HBA 5, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): Cc1nnc(SCc2cc(=O)oc3cc(O)ccc23)n1Cc1ccccc1
InChIKey: RAMPSPYFSSEYGQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.44, ALogP 3.74, HBA 7, HBD 1, PSA 81.15, QED 0.42
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)O)cc1
InChIKey: WXIZKTAKGPSNNP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.3, ALogP 1.38, HBA 3, HBD 1, PSA 71.44, QED 0.85
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccccc2)CC1
InChIKey: RRBDDFJPMZNFMV-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 351.45, ALogP 2.93, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CCOc1ccc(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIKey: FLRWWDKUWSLDGB-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 368.44, ALogP 2.19, HBA 6, HBD 0, PSA 75.63, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIKey: WLPLKDZYLRTKIH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.38, ALogP 3.49, HBA 6, HBD 2, PSA 84.21, QED 0.59
Compound (SMILES): Cc1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: OKHSOCMXXJFCNQ-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 331.44, ALogP 5.28, HBA 4, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)C)C1
InChIKey: DDNMQABWFUGLOA-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 317.39, ALogP 1.63, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): COC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIKey: JITSUDQGADZKNG-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 278.33, ALogP 1.51, HBA 6, HBD 0, PSA 61.19, QED 0.78