lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2Cl)c1=N
InChIKey: MLLSYRSVJNKGJY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.85, ALogP 3.01, HBA 7, HBD 1, PSA 89.45, QED 0.41
Compound (SMILES): CN(CCO)CC(O)CN(c1ccccc1)c1ccccc1.Cl
InChIKey: BPYFUEPQHNLHBE-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 300.4, ALogP 2.11, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(C)ccn2)cc1
InChIKey: HHVSOSFUQWVKCH-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.31, ALogP 2.58, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=Cc1cccn1Cc1ccc(Cl)cc1Cl
InChIKey: QOSWNYKGKHEXDV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 254.12, ALogP 3.66, HBA 2, HBD 0, PSA 22, QED 0.77
Compound (SMILES): Cc1ccc2c(C(=O)CN3CCCCC3CCO)c(C)[nH]c2c1
InChIKey: CEMMMGABLNSKLL-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 314.43, ALogP 3.2, HBA 3, HBD 2, PSA 56.33, QED 0.83
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: ZRZBCMXMLPBIOV-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 360.39, ALogP 1.79, HBA 5, HBD 1, PSA 92.78, QED 0.9
Compound (SMILES): N=C(NOC(=O)c1cc(Br)ccc1Cl)c1ccccn1
InChIKey: CGXGAXMMGDPJML-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.59, ALogP 3.18, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): c1ccc(COc2ccc(Nc3[nH]cnc4ncnc3-4)cc2)cc1
InChIKey: IMKUYUJIUZMNDS-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 317.35, ALogP 3.63, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): Cc1cc(N2CCCC2=O)cc(C)c1CN1C(=O)c2ccccc2C1=O
InChIKey: QFPFRSMAQHBZLK-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 348.4, ALogP 3.23, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NCC(F)(F)F
InChIKey: GOTZNBZQKBFDHP-LBPRGKRZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.82, ALogP 1.71, HBA 5, HBD 1, PSA 92.78, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC2)c1C
InChIKey: GTCIGCQSJBPDHO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.45, ALogP 3.57, HBA 4, HBD 0, PSA 51.54, QED 0.77
Compound (SMILES): CC1CCN(C(=O)NC(=O)c2ccc(Cl)cc2)CC1
InChIKey: HONHCMAMWLDRGG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.76, ALogP 2.92, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc1OCC
InChIKey: ZRBOAUNXTRKSPG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.57, ALogP 2.5, HBA 9, HBD 1, PSA 111.97, QED 0.61
Compound (SMILES): CN(C)CCCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: MPEWEGGHTBQZIW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.55, ALogP 3.28, HBA 8, HBD 0, PSA 92.28, QED 0.48
Compound (SMILES): CCOc1cc(C(=O)Nc2nc[nH]n2)cc(OCC)c1OCC
InChIKey: OQFGCQYOXRUGLU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 2.25, HBA 6, HBD 2, PSA 98.36, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1OC
InChIKey: YZFDEHSZNMNBJB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 339.35, ALogP 2.05, HBA 6, HBD 1, PSA 82.45, QED 0.77
Compound (SMILES): COc1ccc(C(=O)C[n+]2cn(C(F)F)c3ccccc32)c(F)c1.[Br-]
InChIKey: LJIPUPJZWJMDGU-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.31, ALogP 3.35, HBA 3, HBD 0, PSA 35.11, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1cnccn1)c1cccc([N+](=O)[O-])c1
InChIKey: ZIYSQRUZACYFGD-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 287.24, ALogP 0.46, HBA 6, HBD 2, PSA 127.12, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)cc1
InChIKey: BESWULOOWADLPK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.43, ALogP 5.96, HBA 6, HBD 2, PSA 127.41, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CC(O)COC(C)(C)C)CC2)cc1.O=C(O)C(=O)O
InChIKey: JZDVXJPPYBCTPP-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 322.45, ALogP 1.99, HBA 5, HBD 1, PSA 45.17, QED 0.87
Compound (SMILES): COc1ccccc1N(C(C)=O)c1nc(C)cc(C)c1C#N
InChIKey: FQSVTQFYOMDXIP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.34, ALogP 3.26, HBA 4, HBD 0, PSA 66.22, QED 0.87
Compound (SMILES): Cn1c(Sc2ccccc2Cl)c(C=O)c2ccccc21
InChIKey: MGZXUABYVOFCOV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.8, ALogP 4.8, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S
InChIKey: HURVNUBCCDEKRW-ZRDIBKRKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.41, ALogP 1.92, HBA 5, HBD 1, PSA 65.79, QED 0.51
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccco3)cc2nc1C
InChIKey: ALTDIHOUILDPJW-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 267.29, ALogP 3.09, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: IHNBNQPQBCJQAK-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 286.38, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2
InChIKey: MDUUDQZVMIPSHC-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.52, ALogP 2.3, HBA 8, HBD 2, PSA 118.65, QED 0.64
Compound (SMILES): CN1CCC(=NNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)CC1
InChIKey: KECJJECNUNNVKD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.33, ALogP 1.41, HBA 5, HBD 1, PSA 82.08, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1
InChIKey: CTPCNZHBNPAZSS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.47, ALogP 2.08, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(C(C)C)nc3oc4ccccc4c(=O)c3c2=O)cc1
InChIKey: OUODBHYURGZATK-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 346.39, ALogP 3.92, HBA 5, HBD 0, PSA 65.1, QED 0.52
Compound (SMILES): CCCCCC(=O)NC(=S)NNC(=O)CC
InChIKey: FPOMMIZWGVPDCT-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 245.35, ALogP 1, HBA 3, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): CC1CCc2c(sc3ncnc(SCC(=O)Nc4ccc(C(=O)O)cc4)c23)C1
InChIKey: GDPIKLAYTKUEOJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 413.52, ALogP 4.25, HBA 6, HBD 2, PSA 92.18, QED 0.48
Compound (SMILES): CCCC(=O)C1=C(Nc2cccc3ccccc23)CC(C)(C)C(C(=O)OC)C1=O
InChIKey: OQKVAAZGDGXGGQ-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 393.48, ALogP 4.66, HBA 5, HBD 1, PSA 72.47, QED 0.44
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CC=CCC2)CC1
InChIKey: SXAAVHOXFUNZOB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.46, ALogP 2.26, HBA 5, HBD 0, PSA 83.76, QED 0.45
Compound (SMILES): CCCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: ZFMQNMHXVJNBOX-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 325.82, ALogP 2.72, HBA 5, HBD 2, PSA 80.88, QED 0.89
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: SPGOPNHWDKEBAA-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 442.51, ALogP 2.74, HBA 4, HBD 0, PSA 47.1, QED 0.71
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)NC3CCS(=O)(=O)C3)oc2c1
InChIKey: ADOQUVCZSZBZAS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.35, ALogP 1.02, HBA 5, HBD 1, PSA 93.45, QED 0.89
Compound (SMILES): O=C(CSc1nccc(-c2cccs2)n1)Nc1ccc(Cl)cc1
InChIKey: LYXJOKVWBQICBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.88, ALogP 4.59, HBA 5, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1ccc(F)cc1
InChIKey: JDFJCYYFHSPETA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.41, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)cc1
InChIKey: WQWOXGVWUTUJRH-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 385.42, ALogP 3.38, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: GASJUMUEPWUNCB-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 292.34, ALogP 3.89, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nnc(CC)s1
InChIKey: ATNVHUOSPRSFEX-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 277.35, ALogP 2.75, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COC(=O)c1onc(-c2c(OC)cc(OC)cc2OC)c1C(=O)OC
InChIKey: PNRVNTPAQMAFEY-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 351.31, ALogP 1.94, HBA 9, HBD 0, PSA 106.32, QED 0.72
Compound (SMILES): CCOC(=O)CSc1ccc2nnc(-c3cccs3)n2n1
InChIKey: KYDYBGSADVCIRH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.4, ALogP 2.51, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(OS(=O)(=O)Cc2ccccc2)cc1
InChIKey: AJILLNBTDQDGTK-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 293.3, ALogP 2.5, HBA 5, HBD 0, PSA 86.51, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2)c(OC)c1
InChIKey: GIRGJXQFXZQQNE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(O)nc4ccc(C)cc4c3s2)CC1
InChIKey: FXVAYIYWMRLPEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.59, ALogP 3.61, HBA 6, HBD 2, PSA 68.7, QED 0.57
Compound (SMILES): O=C(CSC(=S)N1CCOCC1)c1ccccc1
InChIKey: LOSQNMWWTMNITB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.4, ALogP 2.22, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: NBKGFDRDESEEJY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 351.36, ALogP 3.8, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): CCOc1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1
InChIKey: OBWYDEGEALWODV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.4, ALogP 4.25, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): Cc1cc(C)c(C)c(OCCCOc2cccc3cccnc23)c1
InChIKey: MHORRHCMNRESSG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.42, ALogP 5.01, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)CC(C)O1
InChIKey: GIFXKCJCWIXRPQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.92, ALogP 1.74, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: SKVMKYQXVNCDMO-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 301.37, ALogP 3.8, HBA 3, HBD 2, PSA 67.53, QED 0.3
Compound (SMILES): Cc1cc(F)ccc1NCc1ccc([N+](=O)[O-])cc1
InChIKey: HOKFYGNOWFBTBO-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 260.27, ALogP 3.65, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): CCn1nc(C)c(CN2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(OC)c2)c1C
InChIKey: NJDIJLHVGRJXHQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 432.54, ALogP 5.3, HBA 4, HBD 1, PSA 46.08, QED 0.47
Compound (SMILES): Cc1ccc(CNc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: CMTPNCFNMZIPCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.33, ALogP 0.88, HBA 6, HBD 2, PSA 84.71, QED 0.75
Compound (SMILES): CCOc1ccc2c(c1)C(N(CCN1CCOCC1)C(S)=Nc1ccccc1OC)CC(C)(C)O2
InChIKey: QEDVHRLRRHAXOX-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 499.68, ALogP 4.95, HBA 6, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): CCC(C)Cn1c(C)nc2ccccc21
InChIKey: RVDUEUQZKRGART-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 202.3, ALogP 3.39, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): O=S(=O)(NCCc1ccncc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: FSWOUNPDDRCJDD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.56, ALogP 2.17, HBA 5, HBD 1, PSA 96.44, QED 0.74
Compound (SMILES): COCC(=O)N(CCc1ccccc1)Cc1cc2cc(C)ccc2nc1Cl
InChIKey: MPKKHSNULQENNB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.89, ALogP 4.41, HBA 3, HBD 0, PSA 42.43, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: JDQXWWXVVCJDAW-LVZFUZTISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.4, ALogP 4.28, HBA 8, HBD 1, PSA 124.4, QED 0.34
Compound (SMILES): N#Cc1cc(Nc2c(N)ncnc2O)c([N+](=O)[O-])cc1C#N
InChIKey: BEFVEUSSUSIBBH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.23, ALogP 1.16, HBA 9, HBD 3, PSA 174.78, QED 0.55
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccc(Cl)cc1
InChIKey: WSNOMGCXCMXPNC-ATVHPVEESA-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 325.8, ALogP 4.35, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1ccc2occ(CN3CCN(c4ccccc4)CC3)c(=O)c2c1
InChIKey: NLFCAAMYSAATGT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.42, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.74
Compound (SMILES): CN(C)CCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: GQCRCQLETCLZLO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 249.34, ALogP 1.62, HBA 4, HBD 1, PSA 41.03, QED 0.84
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCc2ccccc2C1
InChIKey: BSOCNPHSDVMLHR-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 310.38, ALogP 3.6, HBA 4, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: UTZDYOMEBBWUFS-FQEVSTJZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.52, ALogP 2.98, HBA 5, HBD 2, PSA 104.39, QED 0.46
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1cccnc1
InChIKey: RTEVBHWQNNDLIP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 3.31, HBA 5, HBD 1, PSA 73.74, QED 0.7
Compound (SMILES): CCCCn1c2c(c(=N)c3c1CCC3)CCC2.I
InChIKey: XVTJONSYHGLUEQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 1, PSA 28.78, QED 0.83
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: SBGZCDQOLYHMEE-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.5, ALogP 3.49, HBA 5, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(C(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)CC2)c1C
InChIKey: IXNTUZKLJFNPPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.51, ALogP 3.55, HBA 7, HBD 0, PSA 77.27, QED 0.57
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CN2CCOCC2)n1
InChIKey: ZDOSQVHMOFOEIN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 0.52, HBA 7, HBD 1, PSA 80.76, QED 0.77
Compound (SMILES): CCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: HLSUNKWCCXREAV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.62, ALogP 2.81, HBA 8, HBD 0, PSA 84.22, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
InChIKey: JBYKTSVMPWITOL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.56, ALogP 1.95, HBA 6, HBD 0, PSA 87.23, QED 0.63
Compound (SMILES): CCc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: VROWZIWQXQCYCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.42, ALogP 5.52, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): Cc1cccc[n+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.[Cl-]
InChIKey: AUEFHPJXZXJWOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 306.73, ALogP 2.48, HBA 3, HBD 1, PSA 76.12, QED 0.54
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1nccn1C)oc1ccccc12
InChIKey: LTXMGNXGCIKSGK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.43, ALogP 4.06, HBA 6, HBD 1, PSA 69.29, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(CCl)cc(=O)oc2c1
InChIKey: UAHMLRJDORGFNT-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 222.67, ALogP 3.15, HBA 2, HBD 0, PSA 30.21, QED 0.55
Compound (SMILES): O=C(CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3)NCCO
InChIKey: OGOUTJBZNBTLDZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.89, ALogP 3.53, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: RAQZQIZRRQFLAH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.28, ALogP 3.38, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1c(C(=O)c2cccs2)sc2nsc(SCCN3CCCCC3)c12
InChIKey: LRARQKZHFQICOU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.63, ALogP 4.81, HBA 8, HBD 1, PSA 59.22, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCCCC1
InChIKey: MUZNATHXRVHCHS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.52, ALogP 1.53, HBA 6, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCCC4)cc2)c1C
InChIKey: HAFBNDMAOWSKGB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 511.63, ALogP 4.36, HBA 8, HBD 2, PSA 137.98, QED 0.35
Compound (SMILES): CN(C)C(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1.Cl
InChIKey: GHHQLDFYSIQDTB-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 329.44, ALogP 4.71, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1ccc(C(C)CCN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)o1
InChIKey: HLUOGOYTGNFLGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.53, ALogP 4.87, HBA 5, HBD 1, PSA 63.3, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CN(c1cc2c(cc1OC)oc1ccccc12)S(=O)(=O)c1ccccc1
InChIKey: ICRXFMWUAKSNSA-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 466.56, ALogP 4.66, HBA 5, HBD 0, PSA 80.06, QED 0.38
Compound (SMILES): Cc1cc(Br)ccc1OCCCCNC(C)(C)C.O=C(O)C(=O)O
InChIKey: PDKIVVKDDYDDHZ-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 314.27, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CC[C@H]12)C[C@H]4O
InChIKey: LYFJGTIFFFMUCR-OATJNCPRSA-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 334.5, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: ATBQWDYKYNCFOG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.54, ALogP 4.27, HBA 7, HBD 1, PSA 81.81, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)CCC2CCN(C(=O)c3cncs3)CC2)c1
InChIKey: GOUWSZOUBZOJMU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.48, ALogP 3.42, HBA 5, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN(C)Cc1ccccc1
InChIKey: XHYLLHHDEUIZPL-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 312.37, ALogP 2.54, HBA 4, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): COc1ccc(OCc2nn3c(-c4cccc(OC)c4)nnc3s2)cc1
InChIKey: UFZZSTGFLPULTF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.42, ALogP 3.45, HBA 8, HBD 0, PSA 70.77, QED 0.52
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1ccccc1Cl
InChIKey: AGBSHBQUPMOKMY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.78, ALogP 2.82, HBA 4, HBD 1, PSA 54.46, QED 0.95