lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccccc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1
InChIKey: SLXGWJXTLMWTOP-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 350.47, ALogP 3.06, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCN=C(S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1
InChIKey: ZNTOPQKZFFHQJD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 370.5, ALogP 4.36, HBA 2, HBD 2, PSA 44.28, QED 0.38
Compound (SMILES): C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChIKey: RCCHDBDENYQPNM-JSLCVZFWSA-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 536.63, ALogP 4.37, HBA 5, HBD 2, PSA 114.09, QED 0.42
Compound (SMILES): CCc1ccnc(NS(=O)(=O)c2ccc3c(c2)CCO3)c1
InChIKey: FDLYUFRQGQYNOZ-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 304.37, ALogP 2.38, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)c1
InChIKey: OIQBQCZDCUOTGJ-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 406.51, ALogP 3.89, HBA 6, HBD 0, PSA 86.95, QED 0.65
Compound (SMILES): CC1CN(CCS(=O)(=O)c2cc(Cl)ccc2Cl)CC(C)O1
InChIKey: QQZQRPBLSUQTFT-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 352.28, ALogP 2.88, HBA 4, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): COc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C
InChIKey: RHXYZSQLVFDCMJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.46, ALogP 3.79, HBA 9, HBD 1, PSA 118.35, QED 0.49
Compound (SMILES): CSC(=O)NC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VFNGCFRCBMBUHE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 283.27, ALogP 1.52, HBA 6, HBD 2, PSA 118.41, QED 0.63
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1Cc1ccccc1F
InChIKey: FJJBECZXCHAOKU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.22, ALogP 2.29, HBA 4, HBD 0, PSA 60.96, QED 0.61
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc4c(c3)CCCN4Cc3ccccc3)C2=O)c1
InChIKey: SSMGYNZJSLEFLZ-JJIBRWJFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.53, ALogP 4.61, HBA 4, HBD 1, PSA 69.72, QED 0.46
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: OZDRURGXEDBMQV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.34, ALogP 4.03, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QBWLPZDWOJKYPV-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 399.49, ALogP 4.21, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1
InChIKey: ITUXQRZZHVSWQY-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.44, ALogP 3.2, HBA 7, HBD 1, PSA 82.57, QED 0.73
Compound (SMILES): CC1CCc2c(C(=O)Nc3cccc(-c4nn[nH]n4)c3)csc2C1
InChIKey: SWUIXMKMPSGZMS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8352 nM (pChEMBL 5.079999923706055)
Descriptors: MW 339.42, ALogP 3.31, HBA 5, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)ncn1
InChIKey: JVQBXBLYEMYDIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 522.41, ALogP 3.18, HBA 7, HBD 3, PSA 122.31, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: HPVJLRBJHFUZCV-IBGZPJMESA-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 482.54, ALogP 3.79, HBA 5, HBD 3, PSA 113.18, QED 0.31
Compound (SMILES): CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3
InChIKey: LCZHFPBORGBNNM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.42, ALogP 3.41, HBA 4, HBD 1, PSA 37.79, QED 0.64
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NC3CCN(Cc4ccccc4)CC3)[n+]2[O-])cc1
InChIKey: LBXANFQOQNCQEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.46, ALogP 2.5, HBA 8, HBD 1, PSA 112.4, QED 0.27
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1
InChIKey: SFUACOHPUAVVFQ-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 442.47, ALogP 3.43, HBA 5, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): CC1(C)N=C(c2ccccn2)C(C)(C)N1O
InChIKey: JDMONITXIIENLZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 219.29, ALogP 2.09, HBA 4, HBD 1, PSA 48.72, QED 0.79
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIKey: QKAAFRDPHCRAAL-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 511.6, ALogP 3.26, HBA 8, HBD 3, PSA 153.78, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WFQQSFXWRANJRC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 2.24, HBA 5, HBD 0, PSA 83.76, QED 0.61
Compound (SMILES): Cc1sc2nc(CN(CCc3ccccc3)C(=O)c3ccco3)nc(O)c2c1C
InChIKey: RKJBQNYFTBIWNI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.5, ALogP 4.49, HBA 6, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)c1
InChIKey: CUOYNZBBAAGSRQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.94, ALogP 3.51, HBA 7, HBD 1, PSA 88.54, QED 0.56
Compound (SMILES): COc1cc(CN2CCC(C(N)=O)CC2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: QSZXBLARPSNFPT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.45, ALogP 2.97, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIKey: MMLGDTOOTLVMAA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.53, ALogP 2.53, HBA 4, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CSc3nc[nH]n3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: XKKABNVXLIYBMP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.5, ALogP 4.35, HBA 8, HBD 2, PSA 126.06, QED 0.37
Compound (SMILES): CSCCC(NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1)C(=O)O
InChIKey: VLIWHTWSSNJBDO-QGOAFFKASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 432.93, ALogP 3.43, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CCN(CC)CC1(O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: IISRGBBUHRSECI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.3, ALogP 3.3, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CCc1cc2c(=O)n(CCC(C)C)c(=S)[nH]c2s1
InChIKey: DVQAGGSBKSJPCJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.43, ALogP 3.73, HBA 4, HBD 1, PSA 37.79, QED 0.87
Compound (SMILES): CCCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCCCC1
InChIKey: CPJMJRGTZQTVJX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.51, ALogP 4.33, HBA 5, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1OCC(=O)O)CCCC3
InChIKey: FTBHKKHEQGNRJP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.3, ALogP 2.14, HBA 5, HBD 1, PSA 85.97, QED 0.87
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c1
InChIKey: JBWKRJKNGKWQKW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.47, ALogP 3.42, HBA 8, HBD 1, PSA 91.8, QED 0.6
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: ZFJVXSLVRYYZGX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.4, ALogP 2.13, HBA 6, HBD 0, PSA 77.54, QED 0.77
Compound (SMILES): COCCCNC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCC(=O)NCC1CCCO1
InChIKey: PWNFLKVHLOONQK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 532.69, ALogP 2.93, HBA 9, HBD 2, PSA 111.55, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: MCBWVRAYBKNFMP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.92, ALogP 4.47, HBA 5, HBD 2, PSA 93.73, QED 0.59
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)NC1CCCCCCC1
InChIKey: DXNITXNGOYVHLY-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 318.42, ALogP 3.14, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): O=C(c1cnccn1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: UAEOCHHAUUYWLP-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 385.9, ALogP 2.56, HBA 5, HBD 0, PSA 52.57, QED 0.81
Compound (SMILES): COc1cc(NC(=O)Cc2cccc3ccccc23)c(C(=O)O)cc1OC
InChIKey: PSEZIXVNNZDAFY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 3.74, HBA 4, HBD 2, PSA 84.86, QED 0.7
Compound (SMILES): Cc1ccc(NC(S)=NCC23C=CC(O2)C2C(=O)N(c4ccc(C)cc4)C(=O)C23)cc1
InChIKey: UAKHLGWRPMSYGS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.53, ALogP 3.51, HBA 4, HBD 2, PSA 71, QED 0.25
Compound (SMILES): C=CCN(c1ccc(C(=O)N2CCCC2)cc1)S(C)(=O)=O
InChIKey: OADFJTNUPAOSKG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.4, ALogP 1.87, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(CC)sc1N1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIKey: CRRJBMRWQSJCDD-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 433.51, ALogP 3.61, HBA 7, HBD 1, PSA 100.98, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccccc2C(=O)O)CC1
InChIKey: FYSWTKGNKMIVQB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.35, ALogP 1.74, HBA 4, HBD 2, PSA 95.94, QED 0.88
Compound (SMILES): O=C(NCCO)NC(=S)c1ccccc1
InChIKey: GCBCOXVQRYUUKP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 224.28, ALogP 0.65, HBA 3, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): O=C(C1CCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1
InChIKey: VETDBULQDPLKIV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.3, ALogP 1.46, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): O=C(Oc1cccccc1=O)c1ccccc1
InChIKey: ZTPMGAMUGQNJMP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.23, ALogP 2.27, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)no1
InChIKey: DROFHZDVVSRNQL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.56, ALogP 2.29, HBA 9, HBD 1, PSA 123.22, QED 0.53
Compound (SMILES): CCOC(=O)[C@@]1(C#N)C(c2ccc(Cl)c(Cl)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21
InChIKey: SHYFJMRMOTUTMX-HDLAMYINSA-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 448.31, ALogP 2.73, HBA 6, HBD 1, PSA 113.49, QED 0.69
Compound (SMILES): O=C(CSc1nncn1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: GDKVHOODENOQFI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.58, ALogP 3.17, HBA 7, HBD 1, PSA 97.19, QED 0.55
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: DSPMBUUOYNEQSW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 571.08, ALogP 3.79, HBA 8, HBD 1, PSA 110.6, QED 0.27
Compound (SMILES): COc1ccccc1CNC(=O)N/C=C/c1ccc(Cl)cc1
InChIKey: HCZDXGMSNFPFFC-ZHACJKMWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.79, ALogP 3.82, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CC(C)N(O)C(=O)NC(C)(C)C
InChIKey: PDTHWTHOOCNIRK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.24, ALogP 1.59, HBA 2, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CC1=NCCN1S(=O)(=O)c1ccc(Br)c(C)c1
InChIKey: VPYFTZFZZPAUKX-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 317.21, ALogP 2.18, HBA 3, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)nc1
InChIKey: OAXVLVAYDHVLJI-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.78, ALogP 2.82, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): COc1ccc(/C=C(/CC(=O)Nc2ccccc2)c2nc3ccccc3s2)cc1
InChIKey: HHHUVZZGCKJAIC-SDXDJHTJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.5, ALogP 5.87, HBA 4, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CSC(=NCc1cccnc1)NS(=O)(=O)c1cccs1
InChIKey: VDXIPSGNYLGPLX-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 327.46, ALogP 2.34, HBA 6, HBD 1, PSA 71.42, QED 0.69
Compound (SMILES): NCCc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: XXZAXZCPUWUTNP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 249.23, ALogP 1.28, HBA 4, HBD 3, PSA 122.25, QED 0.56
Compound (SMILES): CCN(CC)c1nc(C)c(C(S)=Nc2cc([N+](=O)[O-])ccc2Cl)s1
InChIKey: DKCVZWQRTVXRGB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.91, ALogP 4.87, HBA 6, HBD 1, PSA 71.63, QED 0.25
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1
InChIKey: OBDHVFRIYDLBAP-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 444.54, ALogP 3.5, HBA 7, HBD 1, PSA 101.49, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CC2SC(=N)N(c3ccccc3)C2=O)c(OC)c1
InChIKey: HTUBGENRNXQHFQ-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 385.45, ALogP 3.12, HBA 6, HBD 2, PSA 91.72, QED 0.8
Compound (SMILES): CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCc1cnn(-c2ccccc2)c1
InChIKey: KRWIFKFCVUOFMA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 397.52, ALogP 1.77, HBA 5, HBD 2, PSA 79.26, QED 0.75
Compound (SMILES): O=C(CN1CCC(NC(=O)c2cccc(F)c2)CC1)Nc1ccc(Br)cc1
InChIKey: MQSMDTLUYMLJKJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.31, ALogP 3.42, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccc(C)cc1
InChIKey: LUGXRZOUOFGUPT-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 375.45, ALogP 3.53, HBA 6, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): Cc1ccc2c(C(=O)CN3CCCC3)c(C)[nH]c2c1
InChIKey: ANCIBQYOGDRVEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.35, ALogP 3.06, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CC(C)C(C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O
InChIKey: ZEASYPCDBWFIAM-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 316.36, ALogP 1.17, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1
InChIKey: JMSUKOKCYUTKDP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.33, ALogP 4.94, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Oc1cc(CSc2ccc(Cl)cc2)nc2ncnn12
InChIKey: TWKNBBJTHSIBOG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.75, ALogP 2.78, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: HSLJICOYFKROTA-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 297.76, ALogP 3.15, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1cc2cc(CN=C(S)NCc3ccccc3)ccc2n1C
InChIKey: LEQLIZOPUUBOQK-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 323.47, ALogP 4.06, HBA 2, HBD 2, PSA 29.32, QED 0.42
Compound (SMILES): CCOC(=O)NC(NCc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F
InChIKey: ZRCRLKRNHPSCCJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.25, ALogP 4.36, HBA 3, HBD 2, PSA 50.36, QED 0.56
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1Cl
InChIKey: IWBGOPQIZMLDEE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.81, ALogP 4.13, HBA 3, HBD 0, PSA 33.45, QED 0.78
Compound (SMILES): C=CCOC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: SEFGYUOWUVGJBJ-IRLDBZIGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.49, ALogP 4.25, HBA 5, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCN2CCN(C)CC2)c(C(=O)OCC)c1C
InChIKey: REHCVGCBRGSYMC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.52, ALogP 1.99, HBA 8, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): COc1ccccc1N=C(S)NCCc1ccc(F)cc1
InChIKey: BXFZIRQUROOABP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.39, ALogP 3.58, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): COc1cccc(NC(S)=NCc2ccccc2)c1
InChIKey: CBQPHBHZJCQWHA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.37, ALogP 3.59, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): O=C(OCC(=O)N1CCOCC1)c1cccc(F)c1
InChIKey: VENAVNSFAMZRRX-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 267.26, ALogP 0.84, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(OC)c1O
InChIKey: FMKSCNHGTVSCMD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.47, ALogP 3.35, HBA 5, HBD 1, PSA 45.17, QED 0.89
Compound (SMILES): CSc1cccc(NC(=S)N(Cc2ccccc2)Cc2cccnc2)c1
InChIKey: HXZQQCFDMZFDQE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.55, ALogP 5.2, HBA 3, HBD 1, PSA 28.16, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1
InChIKey: AMOOVLSHIXLLFK-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 296.37, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C1N/C(=C/c2cccn2-c2ccccc2)C(=O)N1Cc1ccc(F)cc1
InChIKey: UHPLYHSPQVSQMI-CPNJWEJPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.38, ALogP 3.71, HBA 3, HBD 1, PSA 54.34, QED 0.57
Compound (SMILES): COCC1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1
InChIKey: GAYIHJJBXFHGHP-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 438.96, ALogP 3.65, HBA 5, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c1
InChIKey: MJAGJNUCLJYXDN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.46, ALogP 4.02, HBA 6, HBD 1, PSA 69.68, QED 0.67
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)CC1
InChIKey: GUBRISNWFOJPTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.51, ALogP 2.63, HBA 5, HBD 1, PSA 88.18, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCNC(=O)C1
InChIKey: FQMVVIHTSUWBHQ-BQYQJAHWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.37, ALogP 1.6, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): O=C(Nc1ccc(-c2ccc3nncn3n2)cc1)C1CCCC1
InChIKey: HZBRVJIGIMRIHR-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 307.36, ALogP 2.92, HBA 5, HBD 1, PSA 72.18, QED 0.81
Compound (SMILES): COc1ccc(OCC(=O)NNC(=O)Cc2coc3cc(OC)ccc23)cc1
InChIKey: FMQWJUVXIMTBHX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.39, ALogP 2.22, HBA 6, HBD 2, PSA 99.03, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(N)Nc2nc(C)c3cc(C)ccc3n2)cc1
InChIKey: LHTSRIHTENSQGC-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 369.45, ALogP 2.67, HBA 4, HBD 2, PSA 110.33, QED 0.54
Compound (SMILES): Cc1ccccc1CN(C)CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIKey: DCPHQBXEFQEJIJ-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 437.57, ALogP 3.89, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): CCN1CCN(C(=O)c2cc3cc4ccc(OC)cc4nc3s2)CC1
InChIKey: TYVFKFLXRZCYEM-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 355.46, ALogP 3.24, HBA 5, HBD 0, PSA 45.67, QED 0.72