lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNC(=O)COc1ccccc1C
InChIKey: DXBCPJOLCLRGDL-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 285.34, ALogP 2.7, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)C2CCOC2)CC1
InChIKey: HYYRUIGDLCMQNH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.46, ALogP 2.64, HBA 5, HBD 1, PSA 76.46, QED 0.88
Compound (SMILES): COC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OC)c1C
InChIKey: XRLXXVVGOHXQIR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.46, ALogP 2.21, HBA 10, HBD 1, PSA 107.48, QED 0.59
Compound (SMILES): COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: ICXSVAUYGOKAOE-WOJGMQOQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.49, ALogP 3.45, HBA 9, HBD 0, PSA 132.18, QED 0.33
Compound (SMILES): C=CCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: IEZIQUPHSIQBRA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.31, ALogP 3.15, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(OCC(=O)OCc2c(C)noc2C)cc1C
InChIKey: OSTDHKJQTPHDKX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.33, ALogP 3.03, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4cccnc4)c3C)C2=O)c1
InChIKey: PNJMCDFZSUNROV-CIAFOILYSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 429.48, ALogP 3.33, HBA 5, HBD 2, PSA 96.33, QED 0.48
Compound (SMILES): CCOc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1O
InChIKey: BCHPEZOKXDFGRK-VQHVLOKHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.36, ALogP 4.21, HBA 4, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): Cl.O=C(CN1CCC(O)CC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: IZVHGHKBHFWZND-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.29, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIKey: WRYAJQBJVUBMSE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.49, ALogP 2.26, HBA 8, HBD 1, PSA 93.88, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCCCC3)n1
InChIKey: ARESBEWQNPJCFW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.43, ALogP 4.03, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): C(#CCN1CCCCC1)COCc1ccccc1.Cl
InChIKey: SDWDQYKUDOQRGV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.35, ALogP 2.69, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): Cc1ccc(Cn2c(=O)cc(C(=O)O)c3ccccc32)cc1
InChIKey: MWGJYWLQARXBNZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.32, ALogP 3.06, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): Oc1ccccc1-c1cc(C(F)(F)C(F)F)[nH]n1
InChIKey: AZBWBPKELVSJMM-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 260.19, ALogP 3.14, HBA 2, HBD 2, PSA 48.91, QED 0.83
Compound (SMILES): NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: UNJWOPBEKPMSGH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.31, ALogP 1.52, HBA 3, HBD 1, PSA 72.63, QED 0.9
Compound (SMILES): COc1ccc(N2C(S)=NC(=Nc3cccc(C)c3)C23CCCCC3)cc1
InChIKey: NXORDGBQAZLGNU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.53, ALogP 5.54, HBA 3, HBD 1, PSA 37.19, QED 0.71
Compound (SMILES): COc1ccccc1N(CC(N)=O)S(=O)(=O)c1ccc(C)cc1
InChIKey: MLEZRQFKODXMOZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.4, ALogP 1.68, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): N#CC(C#N)=Cc1cccn1-c1ccc(C(=O)O)cc1
InChIKey: OMBAOAULKBEWOE-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.26, ALogP 2.61, HBA 4, HBD 1, PSA 89.81, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)Nn2c(C)nc3ccccc3c2=O)c1
InChIKey: PXWCCUBCMYGSQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.35, ALogP 2.11, HBA 6, HBD 1, PSA 82.45, QED 0.79
Compound (SMILES): Nc1ncnc(SCc2c(F)cccc2Cl)n1
InChIKey: ZNIBJQFCYOEZJF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.72, ALogP 2.54, HBA 5, HBD 1, PSA 64.69, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(N=C(N)S)[nH]nc2n1
InChIKey: YXLQBDKPNQXRAM-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 221.29, ALogP 1.45, HBA 3, HBD 3, PSA 79.95, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: BIYHSGKPEVZEMD-KGENOOAVSA-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 450.88, ALogP 4.46, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2ccccn2)cn1
InChIKey: SSTQCQAGVYKASL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 284.32, ALogP 2.32, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(=O)c1ccccc1
InChIKey: HOLYTXHNBXAEKL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.76, ALogP 3.77, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1O
InChIKey: UTMVPAAANVJKCZ-SXGWCWSVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.4, ALogP 3.21, HBA 6, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cccs1
InChIKey: VZCFKPQQPFJZAU-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 312.44, ALogP 3.5, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIKey: NJESQUAZKGQFAY-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 499.43, ALogP 5.54, HBA 5, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1
InChIKey: ARRPJAJPSFQPIP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 359.4, ALogP -0.95, HBA 8, HBD 0, PSA 107.68, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CCn2nc(C)cc2C)c(C)c1
InChIKey: IIJPKEWLJIOHHO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 271.36, ALogP 3.15, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CC(=O)NCCC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: KNWTZUQIVHSFPB-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 249.27, ALogP 0.25, HBA 3, HBD 3, PSA 101.29, QED 0.7
Compound (SMILES): C=C1CCN([C@@H](C)C(=O)OCc2cccc(C)c2)S(=O)(=O)c2ccccc21
InChIKey: XGPNLGNKXBKFRO-KRWDZBQOSA-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 385.49, ALogP 3.53, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O
InChIKey: ARXRTUPYOWDYHZ-HJIKLVIJSA-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 589.35, ALogP -1.15, HBA 8, HBD 6, PSA 228.65, QED 0.14
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ZIXKAXSFKIRYJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.37, ALogP 2.5, HBA 5, HBD 0, PSA 89.75, QED 0.47
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)N(CC(O)CN1CCCCC1)c1ccccc1
InChIKey: IDYYOMCIMWJJHC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.51, ALogP 2.73, HBA 4, HBD 1, PSA 60.85, QED 0.81
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1Cl
InChIKey: WLMFHRKROAOOFL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.74, ALogP 2.36, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CC(CC(=O)O)CC(=O)Nc1ccccc1C(=O)O
InChIKey: BFXAOFUBLOCORQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.26, ALogP 1.82, HBA 3, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): C=CCNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: LZMGSQHDQLHDMN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.42, ALogP 3.93, HBA 7, HBD 2, PSA 127.64, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1ccccc1
InChIKey: QWMWFJCNXBNLIF-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 418.27, ALogP 4.39, HBA 4, HBD 2, PSA 87.99, QED 0.51
Compound (SMILES): CC1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)CC(=O)N=C2C=CC=CN21
InChIKey: VWBPMAZMFVSINO-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 410.47, ALogP 2.14, HBA 5, HBD 1, PSA 95.22, QED 0.78
Compound (SMILES): CCOC(=O)CC1=CC(=O)Nc2ccccc2N1
InChIKey: NDGDBPDXUSFOML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.27, ALogP 1.89, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCOc1ccccc1OCCCOc1ccc([N+](=O)[O-])cc1Cl
InChIKey: ZSFCIOPKIDRNDI-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 351.79, ALogP 4.49, HBA 5, HBD 0, PSA 70.83, QED 0.38
Compound (SMILES): CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1
InChIKey: WGFVSQABQGSYIT-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 320.33, ALogP 2.78, HBA 5, HBD 1, PSA 62.66, QED 0.83
Compound (SMILES): COC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIKey: RTXJWZMFJXJEQM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.17, ALogP 4.3, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIKey: MGZAAZJDJOKEQN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.48, ALogP 2.98, HBA 7, HBD 1, PSA 76.7, QED 0.71
Compound (SMILES): O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WIYZKGSBIRKBOK-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.9, ALogP 3.59, HBA 7, HBD 0, PSA 77.27, QED 0.56
Compound (SMILES): Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(F)c3)nc(O)c12
InChIKey: FSRKFCVXLLCVEK-AATRIKPKSA-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 330.34, ALogP 3.71, HBA 5, HBD 2, PSA 83.31, QED 0.76
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)c1
InChIKey: AOPLPDRYCIKPJN-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4549 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.52, ALogP 5.64, HBA 3, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OC)nc1
InChIKey: OSTDECAOWLYLBF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.34, ALogP 1.68, HBA 6, HBD 1, PSA 94.59, QED 0.84
Compound (SMILES): Cc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1
InChIKey: LDFBYQBDNNGRLN-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 317.4, ALogP 3.32, HBA 5, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2)ccc1C
InChIKey: YQNBJHXONSPDHP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.95, ALogP 3.48, HBA 4, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): c1ccc(-n2ncc3c2ncn2cnnc32)cc1
InChIKey: QSFYGYPZUVQYMC-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 236.24, ALogP 1.46, HBA 6, HBD 0, PSA 60.9, QED 0.5
Compound (SMILES): O=C(Cc1nnc(NC(=O)Nc2ccc(F)cc2)s1)NCc1ccccc1
InChIKey: IIXLIONTNOMOJR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.18, HBA 5, HBD 3, PSA 96.01, QED 0.61
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(Cl)cc2)c1
InChIKey: ZLNBWESRRBGGRY-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 426.33, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.6
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N1CCCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIKey: AIXGNQFHVKZCMK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.21, ALogP 4.82, HBA 4, HBD 0, PSA 59.08, QED 0.56
Compound (SMILES): CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: QMGOKDBVXKRKLG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.55, ALogP 5.46, HBA 7, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc1
InChIKey: SROIQGBGEBJMOX-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 423.45, ALogP 2.24, HBA 8, HBD 1, PSA 83.08, QED 0.51
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc(O)c2ccccc2n1
InChIKey: LYIAJEQNDJUKBI-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 413.43, ALogP 3.91, HBA 6, HBD 1, PSA 84.78, QED 0.53
Compound (SMILES): Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN5CCOCC5)nn4c(=O)c23)cc1
InChIKey: XLWKLZJJUBLVLS-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 485.61, ALogP 4.57, HBA 8, HBD 1, PSA 71.76, QED 0.28
Compound (SMILES): O=C(CSc1ccccc1C(=O)O)NCC1CCCCC1
InChIKey: KDNJMNUPXYQVBQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.42, ALogP 3.17, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(NCCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1
InChIKey: NIYHZSGVFYRQFH-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 413.43, ALogP 2.11, HBA 8, HBD 2, PSA 126.7, QED 0.26
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: RFICUENEKHNZCX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.39, ALogP 2.16, HBA 7, HBD 1, PSA 100.16, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/c1ccc2ccccc2n1
InChIKey: YHBUYTZJYLCAFX-ZRDIBKRKSA-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 276.3, ALogP 4.31, HBA 3, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): O=C1CCC(=O)N1CC(=O)N1CCCc2ccccc21
InChIKey: RIXXFPKJHHQTKT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 272.3, ALogP 1.11, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CCCC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: NABWLTCVBYOHEO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.33, ALogP 4.17, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(C(S)=NC3CCCC3)CC2)cc1
InChIKey: DCGMUAQXQBWJFS-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 376.53, ALogP 2.48, HBA 4, HBD 2, PSA 57.17, QED 0.47
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)c1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C
InChIKey: JNOPADKUOSVLRC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 581.5, ALogP 3.83, HBA 8, HBD 1, PSA 100.43, QED 0.38
Compound (SMILES): CC1Sc2n(c3ccccc3[n+]2C)N=C1c1ccccc1.[Br-]
InChIKey: YNTFVPKBFQPPBX-UHFFFAOYSA-M
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 294.4, ALogP 3.21, HBA 3, HBD 0, PSA 21.17, QED 0.63
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIKey: GXSZBUCLTOSZQN-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 303.31, ALogP 2.87, HBA 4, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): Cc1cc(C)n(CC(O)CN2c3ccccc3Sc3ccccc32)n1
InChIKey: DCBZLHDBPKSMPE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.48, ALogP 4.16, HBA 5, HBD 1, PSA 41.29, QED 0.77
Compound (SMILES): Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCN(C)C
InChIKey: AFVLYIBFUZRPBV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.47, ALogP 4.17, HBA 4, HBD 1, PSA 33.09, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(c3oc(COc4ccccc4)nc3C#N)CC2)cc1
InChIKey: DMKIBEKULIUQPN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.44, ALogP 3.46, HBA 7, HBD 0, PSA 74.76, QED 0.64
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ZMXNVYCECJBPJR-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 398.42, ALogP 1.19, HBA 6, HBD 0, PSA 104.07, QED 0.33
Compound (SMILES): O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccccc1
InChIKey: YHWWKRCQPVDEBT-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 396.47, ALogP 2.35, HBA 7, HBD 0, PSA 85.28, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(C(=O)c3ccc(Br)cc3)cc2[N+](=O)[O-])CC1
InChIKey: QYJSXKKODPSROV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.26, ALogP 3.34, HBA 5, HBD 0, PSA 66.69, QED 0.44
Compound (SMILES): O=C(O)CCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O
InChIKey: SJMLXYUCAUKWLY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.97, ALogP 3.67, HBA 9, HBD 1, PSA 106.56, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1O
InChIKey: SYEKYAHDDUOATG-DHZHZOJOSA-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 488.56, ALogP 3.08, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12
InChIKey: YUEXKJDBCVNPHX-HNNXBMFYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.45, ALogP 1.25, HBA 7, HBD 0, PSA 76.38, QED 0.74
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F
InChIKey: LMTHTRSFBFLKNZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.73, ALogP 4.96, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): CC(=O)N1CCN(C(=S)c2ccc(N(C)C)cc2)CC1
InChIKey: SSDHMSVCFZRGKM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.42, ALogP 1.59, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): Cc1noc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1Cl
InChIKey: AURMUQPSDPAALO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.75, ALogP 2.74, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): Cc1ccc(NCC(=O)c2ccccc2)cc1Cl
InChIKey: BYLKIFQQXNFTAK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 259.74, ALogP 3.94, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)s1
InChIKey: YEMHMGSEQZMUEP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.47, ALogP 1.89, HBA 6, HBD 1, PSA 92.26, QED 0.87
Compound (SMILES): Cc1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1.[Cl-]
InChIKey: HZJRTBMMDLIHFR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.39, ALogP 2.78, HBA 3, HBD 1, PSA 45.45, QED 0.83
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: WUUHWYBLYZMHBW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 454.87, ALogP 4.06, HBA 6, HBD 1, PSA 108.93, QED 0.46
Compound (SMILES): O=C(/C=C\c1ccco1)Nc1nc(-c2ccccc2)cs1
InChIKey: YIIRFQMKDHEBDI-HJWRWDBZSA-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 296.35, ALogP 4.06, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)cc1
InChIKey: DBKLEOMRVMVSOZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.56, ALogP 3.31, HBA 5, HBD 2, PSA 87.2, QED 0.54
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2ccc(O)cc2)n1
InChIKey: CKVPWZVMKSZFGL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 3.07, HBA 4, HBD 1, PSA 66.14, QED 0.88
Compound (SMILES): Cc1noc2ncnc(Oc3ccc(F)cc3)c12
InChIKey: UUWJGBNSNGRANM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.21, ALogP 2.86, HBA 5, HBD 0, PSA 61.04, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIKey: XMPLPCDAOAXXRG-AQTBWJFISA-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  4490 nM (pChEMBL 5.3480000495910645)
Descriptors: MW 391.38, ALogP 3.28, HBA 5, HBD 2, PSA 114.48, QED 0.36
Compound (SMILES): COc1cccc(-c2nnc(SCC3CNC(=O)O3)n2-c2ccc(Cl)cc2)c1
InChIKey: UBFCGKNGMCIJHH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.89, ALogP 3.8, HBA 7, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCN2CCN(c3ccccc3F)CC2)c1
InChIKey: SLNVDRKJARZLII-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.46, ALogP 3.59, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2c(C)nc3ccccn23)cc1
InChIKey: BEHGCPGBNAMRHN-ZHACJKMWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.34, ALogP 3.85, HBA 3, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): CCN1CCC2(CC1)N=C(S)C(c1ccc(F)cc1)=N2
InChIKey: XNRKZNQXLXNLJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.4, ALogP 2.77, HBA 3, HBD 1, PSA 27.96, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccco1
InChIKey: BVJUTJGSCFCVDV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.42, ALogP 2.24, HBA 5, HBD 2, PSA 66.74, QED 0.83
Compound (SMILES): Cl.O=C1CCN=C(Nc2ccc(F)cc2)N1Cc1ccccc1
InChIKey: LMWSQTZOTHZRPO-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 297.33, ALogP 3.03, HBA 3, HBD 1, PSA 44.7, QED 0.95
Compound (SMILES): COc1ccc(C(=O)C2CCCN(S(=O)(=O)c3cccc(C)c3)C2)c(C)c1
InChIKey: DGSUQPJAZOIIAJ-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 387.5, ALogP 3.6, HBA 4, HBD 0, PSA 63.68, QED 0.74