lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ccccc2C(=O)O)nc2nc3ccccc3c(=O)n12
InChIKey: AEUYWXCVWXOJFV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.35, ALogP 2.99, HBA 6, HBD 2, PSA 96.59, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1cccs1
InChIKey: BBMPWMZNDHWAGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.42, ALogP 2.65, HBA 7, HBD 1, PSA 89.25, QED 0.61
Compound (SMILES): CCCCn1c(N)c(NCCC(C)C)c(=O)[nH]c1=O
InChIKey: MYVXAFZUGGZIAF-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 268.36, ALogP 1.38, HBA 5, HBD 3, PSA 92.91, QED 0.7
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1cccc2ccccc12
InChIKey: VEPAUZAKNCMPMY-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 460.58, ALogP 5.02, HBA 6, HBD 1, PSA 75.19, QED 0.33
Compound (SMILES): O=C(CC1SC(Nc2ccc3c(c2)OCCO3)=NC1=O)Nc1ccc(F)cc1F
InChIKey: HUEZHXSCGNERNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.41, ALogP 3.17, HBA 6, HBD 2, PSA 89.02, QED 0.79
Compound (SMILES): O=S(=O)(N/C1=N/CCCCCC1)c1cccs1
InChIKey: ZDSZWQRKFNTXNH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.4, ALogP 2.39, HBA 4, HBD 1, PSA 58.53, QED 0.9
Compound (SMILES): COc1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1
InChIKey: TVVQLBGZRZUAEN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.43, ALogP 4.71, HBA 5, HBD 1, PSA 39.08, QED 0.57
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccco2)c1
InChIKey: KEIIQASPNQHYKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.5, ALogP 2.89, HBA 6, HBD 1, PSA 105.92, QED 0.55
Compound (SMILES): COC(CNc1nc(SC)nc2sc3c(c12)CCN(C)C3)OC
InChIKey: KXJASCAFXNJTIL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.5, ALogP 2.43, HBA 8, HBD 1, PSA 59.51, QED 0.49
Compound (SMILES): Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCCC(CO)C2)c(C)s1
InChIKey: PDSHNUNLUUHOES-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.54, ALogP 4.56, HBA 5, HBD 1, PSA 41.29, QED 0.68
Compound (SMILES): COC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIKey: RARDHEXCDGEDBD-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.9, ALogP 1.79, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccc(Br)cc2)c1=O
InChIKey: SZCHVCFLOSNQRJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.3, ALogP 2.13, HBA 9, HBD 1, PSA 125.18, QED 0.41
Compound (SMILES): Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1
InChIKey: HRGHDJABLKTZPP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 236.27, ALogP 3.59, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): O=C1CC(c2ccccc2)CCc2sccc2N1
InChIKey: RWVGBVDUMPFZFL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.36, ALogP 3.81, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=S(=O)(c1ccccc1)N1CC=C(c2ccccc2)CC1
InChIKey: QJRWJKHHVKYACA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.4, ALogP 3.16, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): CN(C)CCSc1n[nH]c2nc3ccccc3c-2n1.Cl
InChIKey: HIGRUYMCPNFGJE-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.37, ALogP 2.11, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): CCC(CC)c1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1
InChIKey: IWRRHGMKHUNYSI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.48, ALogP 3.53, HBA 6, HBD 1, PSA 88.33, QED 0.83
Compound (SMILES): CC1CN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC(C)O1
InChIKey: DQDNRELJGUFAFU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 335.79, ALogP 1.79, HBA 5, HBD 1, PSA 67.33, QED 0.91
Compound (SMILES): Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(Cl)c1
InChIKey: YEATYSCCXZAURT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5540 nM (pChEMBL 5.25600004196167)
Descriptors: MW 344.76, ALogP 2.95, HBA 6, HBD 0, PSA 82.96, QED 0.54
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C(C)C)cc1
InChIKey: DAOHCTQKBSQELX-AWEZNQCLSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.45, ALogP 3.23, HBA 4, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): COc1ccc(-n2c(C)cc(C3=NN=C(NC4CC4)SC3)c2C)cc1
InChIKey: RQECEOGUTPHTJU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 354.48, ALogP 3.66, HBA 6, HBD 1, PSA 50.91, QED 0.91
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1c(C)cc(C)n(C(C)C)c1=O
InChIKey: VMBQNRFBFZYWDC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.43, ALogP 3.19, HBA 4, HBD 0, PSA 56.14, QED 0.87
Compound (SMILES): COc1ccccc1/C=C(/CC(=O)NCc1ccccc1)c1nc2ccccc2s1
InChIKey: BJVZMAOGDUBYLM-HKWRFOASSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.53, ALogP 5.55, HBA 4, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): Clc1cccc(CN2CCSCC2)c1Cl
InChIKey: SKMSYHPVGVLGHN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.2, ALogP 3.54, HBA 2, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cc(C)ccc2C)CC1
InChIKey: SNHUPQITEQPEFG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 443.6, ALogP 4.22, HBA 7, HBD 0, PSA 73.87, QED 0.57
Compound (SMILES): CCOC(=O)NCCc1c(C)nc2c(c(C)nn2C(C)(C)C)c1C
InChIKey: POSNDLRTSIMCBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.45, ALogP 3.4, HBA 5, HBD 1, PSA 69.04, QED 0.93
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(c3ccccn3)C3CCCCC3)cc2)C1
InChIKey: NOLQDDIQUIABEL-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 455.62, ALogP 4.73, HBA 4, HBD 0, PSA 70.58, QED 0.65
Compound (SMILES): Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)c1
InChIKey: YCISUSXYFZDKEX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 449.58, ALogP 4.39, HBA 6, HBD 1, PSA 88.08, QED 0.6
Compound (SMILES): O=C(O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIKey: DJUYWACTVDKDBU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 303.2, ALogP 1.02, HBA 6, HBD 1, PSA 86.35, QED 0.91
Compound (SMILES): CC(=O)c1cccc(Nc2nc(=O)c3cccnc3s2)c1
InChIKey: XSQNYJJNAYFJIJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.34, ALogP 3, HBA 6, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): O=C(CSc1nc2cc(Cl)c[nH]c-2n1)Nc1cccc(F)c1
InChIKey: JEBVBBCTBJQRDM-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 336.78, ALogP 3.43, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIKey: DLDZIVLYVOTHGK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.46, ALogP 2.26, HBA 6, HBD 1, PSA 94.17, QED 0.76
Compound (SMILES): Cc1nc(CCN2C(=O)c3ccccc3C2=O)cs1
InChIKey: WUDSUDRWMVSFJT-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 272.33, ALogP 2.29, HBA 4, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): O=c1[nH]c(O)c(C2NCCc3ccccc32)c(=O)n1C1CCCCC1
InChIKey: PJXHLOJHHBECCF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 1.98, HBA 5, HBD 3, PSA 87.12, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NNc2ncccc2[N+](=O)[O-])cc1
InChIKey: DBHOSRFNDMWFBP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.29, ALogP 1.2, HBA 8, HBD 2, PSA 157.37, QED 0.59
Compound (SMILES): c1ccc(C2NCCn3cccc32)cc1
InChIKey: OJWIBJCTTSRXTB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 198.27, ALogP 2.18, HBA 2, HBD 1, PSA 16.96, QED 0.74
Compound (SMILES): CCOc1cc(Br)ccc1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIKey: VIIBHVMMGNVFQR-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 391.29, ALogP 1.73, HBA 4, HBD 1, PSA 89.7, QED 0.83
Compound (SMILES): CCOc1cc(S(=O)(=O)N(CC)CC)ccc1Cl
InChIKey: CTPAZYVPMWWSLN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.8, ALogP 2.77, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): NC(S)=NNc1ccc(Cl)c(Cl)c1
InChIKey: KFDCINBRGZTQLH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.13, ALogP 2.56, HBA 2, HBD 3, PSA 50.41, QED 0.32
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIKey: CZSDLDVPBVTDPW-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 420.47, ALogP 4.18, HBA 5, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): CC(C)CCn1cnc2c1c(=O)n(CC(=O)NC(N)=O)c(=O)n2Cc1ccccc1
InChIKey: HMADZPHKWPZAAG-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 412.45, ALogP 0.65, HBA 8, HBD 2, PSA 134.01, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIKey: RTKRFTSVWLBDKI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.34, ALogP 2.61, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CNC(=O)c1ccccc1Sc1cccc2cccc(C(=O)O)c12
InChIKey: VJDDYENQXYSZIF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 337.4, ALogP 4.05, HBA 3, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1Cl
InChIKey: QARCIGORWJYHMY-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 360.8, ALogP 3.68, HBA 5, HBD 1, PSA 73.47, QED 0.73
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1
InChIKey: MRPAKBIVMHARNX-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 436.74, ALogP 4.02, HBA 3, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1sccc1-c1nc2ccccc2s1
InChIKey: QQRWJYYTSFRJMV-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 387.44, ALogP 5.95, HBA 4, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIKey: XNIVVIAZFBWMSW-DQBOXZGESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 441.44, ALogP 3.6, HBA 6, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCc1cccs1
InChIKey: DUXPOVHBHRUXBE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.52, ALogP 2.27, HBA 6, HBD 2, PSA 92.34, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: FPYNWKVXMOTTSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 24740 nM (pChEMBL 4.610000133514404)
Descriptors: MW 447.54, ALogP 2.51, HBA 7, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): COc1ccc(-c2noc(CN3CCCC(OCc4ccccn4)C3)n2)cc1
InChIKey: ILZDEMTXAOWLPO-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 380.45, ALogP 3.32, HBA 7, HBD 0, PSA 73.51, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Br
InChIKey: VTDVBZNVQBTFCL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 515.23, ALogP 4.96, HBA 5, HBD 0, PSA 76.3, QED 0.46
Compound (SMILES): CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(C)cc1)OCO2
InChIKey: NXRBSGFWHUWNRN-FPLPWBNLSA-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 363.38, ALogP 2.98, HBA 8, HBD 1, PSA 91.16, QED 0.7
Compound (SMILES): CCN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PTSSAQQKHVIDHI-VAWYXSNFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.36, ALogP 3.2, HBA 5, HBD 0, PSA 89.75, QED 0.33
Compound (SMILES): CCOc1ccc(CNCc2cccnc2)cc1
InChIKey: BPNSZEZLJVCJAW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 242.32, ALogP 2.77, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1C
InChIKey: VSJWUZSOXSPRRA-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 488.52, ALogP 0.23, HBA 7, HBD 3, PSA 150.98, QED 0.45
Compound (SMILES): CC(=O)c1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccco2)c1
InChIKey: CLIFTUWWRQWWNP-ATVHPVEESA-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 = 10046.9 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 3.48, HBA 5, HBD 2, PSA 101.55, QED 0.51
Compound (SMILES): O=C(NCc1ccco1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIKey: OEIZFOSJHYBFGN-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 352.39, ALogP 2.75, HBA 4, HBD 1, PSA 79.62, QED 0.86
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)C(=O)CC(=O)c2ccc(OC)cc2)cc1
InChIKey: KKSGGRVZYHWEAK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.43, ALogP 3.43, HBA 6, HBD 1, PSA 98.77, QED 0.22
Compound (SMILES): CCOC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: FVPTYCMINNLCBS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.26, ALogP 2.72, HBA 5, HBD 0, PSA 56.49, QED 0.81
Compound (SMILES): CC(C)C(C(=O)Nc1nccs1)c1ccccc1
InChIKey: KRDWLOVJYLFTGK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.36, ALogP 3.52, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl
InChIKey: CBXYHBWEAZXTHE-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 419.83, ALogP 0.58, HBA 9, HBD 1, PSA 117.22, QED 0.6
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(C2Cc3ccccc3C2)CC1
InChIKey: PKDTWZCVESEMIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.53, ALogP 4.27, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CCOCCCNC(=O)C(C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: OWSMHZJYNMJKKR-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 328.43, ALogP 1.2, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): COCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: DMJKMNFCLJSTML-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 419.5, ALogP 1.89, HBA 5, HBD 3, PSA 113.6, QED 0.51
Compound (SMILES): COc1cccc(C2SCC(=O)N2c2ccc(Br)cc2)c1OC
InChIKey: PHFJRGXOKTWSNI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.29, ALogP 4.24, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccco1
InChIKey: FKEDHMSGKDAXGN-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 296.35, ALogP 3.75, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CC1CCC(NCCc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: VMHIKPYYZAXMGJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.36, ALogP 3.13, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): Clc1ccc(CN(Cc2ccccc2)C(c2cccs2)c2nnnn2C2CCCC2)cc1
InChIKey: ZSDGNRIOOWGFQX-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 464.04, ALogP 6.29, HBA 6, HBD 0, PSA 46.84, QED 0.31
Compound (SMILES): CCC(C)(NC(=O)c1ccccn1)C(=O)NC1CCCCC1
InChIKey: FGNPDLCIMWPXNM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.41, ALogP 2.43, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): COc1cc(NC(=O)CN(C)C2CCCCC2)c(C)cc1[N+](=O)[O-]
InChIKey: XMFHMXBOPJOEEJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.4, ALogP 3.11, HBA 5, HBD 1, PSA 84.71, QED 0.64
Compound (SMILES): O=C(CCc1nnc(C2CCCCC2)o1)N1CCN(C2CCCCC2)CC1
InChIKey: DCWFEPRUQCZOTH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.53, ALogP 3.53, HBA 5, HBD 0, PSA 62.47, QED 0.79
Compound (SMILES): CN1CCCN(CC(O)COCc2cccs2)CC1
InChIKey: IKHZLHKOPZJERA-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 284.42, ALogP 1.26, HBA 5, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): Nc1cc2ccncc2c2ccccc12
InChIKey: HQHADPUCJMHALM-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 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.44
Compound (SMILES): O=C(c1cc(F)ccc1F)C1CCCN(C(=O)CCCN2CCCCC2=O)C1
InChIKey: PHJRHRBFJTZKCJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.45, ALogP 3.18, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): COc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(O)nc2cc1OC
InChIKey: CLUIEZZJGGDIBJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.56, ALogP 4.1, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1
InChIKey: SEZJNAYXMMSVOF-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 425.41, ALogP 1.75, HBA 6, HBD 1, PSA 91.57, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1C
InChIKey: OWRDOMVJZNZUEJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 4.25, HBA 6, HBD 2, PSA 97.12, QED 0.49
Compound (SMILES): Cc1ccn2c(CN3CCOCC3)c(-c3ccccc3)nc2c1
InChIKey: XWRNYKBJTXUZEB-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 307.4, ALogP 3.14, HBA 4, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIKey: DHIUSBXWTRUTED-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.38, ALogP 3.27, HBA 5, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: ZHYJJRIEDLACNO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 279.75, ALogP 3.01, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CSc1nnc(C(C)C)n1CC
InChIKey: HDKCHBKLSJBNRA-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 360.53, ALogP 4.28, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): COc1ccc(CCn2c(C(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: QQEICMBXMAXSSI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 3.62, HBA 6, HBD 0, PSA 66.12, QED 0.48
Compound (SMILES): COCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1
InChIKey: GUUQZEYXKYSKBZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.46, ALogP 2.82, HBA 6, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): CC1CCC(NC(=O)CC(C)(C)Cc2nc(O)c3ccccc3n2)CC1
InChIKey: TZICAIJAWXTEJT-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 355.48, ALogP 3.99, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)o1
InChIKey: ZSUYNLHEAFGSQJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.93, ALogP 5.08, HBA 4, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(=S)N(C=O)C1c1ccccc1
InChIKey: HIEXRINBLDGUDW-OWBHPGMISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.37, ALogP 2.75, HBA 4, HBD 1, PSA 62.13, QED 0.53
Compound (SMILES): O=C(NCCN1CCCCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: CPZJKSKVAHHION-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.4, ALogP 3.62, HBA 5, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CCSc1ccc(-c2ccco2)nn1
InChIKey: HFNCCYWPVYMNGA-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 206.27, ALogP 2.85, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1csc(C(=O)NN)c1N(C)C
InChIKey: HKWJPOANWWDRPT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 199.28, ALogP 0.73, HBA 4, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): Cc1ccccc1N=C(S)NC(NC(=O)CF)C(Cl)(Cl)Cl
InChIKey: LBICADOFQHTYMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.68, ALogP 3.28, HBA 2, HBD 3, PSA 53.49, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCc1cccnc1
InChIKey: GTHXGVLCYGXNAU-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 498.52, ALogP 3.02, HBA 9, HBD 1, PSA 151.82, QED 0.36
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccco1)Cc1cc2cc(C)ccc2nc1O
InChIKey: KQYDUKVEYUQFMH-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 433.53, ALogP 5.47, HBA 5, HBD 2, PSA 71.09, QED 0.24
Compound (SMILES): CC(C)CC(=O)/C=C/n1c(=S)oc2ccccc21
InChIKey: MFSKFEMERYYCSZ-BQYQJAHWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.35, ALogP 4.05, HBA 4, HBD 0, PSA 35.14, QED 0.61
Compound (SMILES): COc1ccc(CCN2CN(S(=O)(=O)c3ccc(OC)cc3)c3nc4ccccc4nc32)cc1
InChIKey: ZMDDNNNFGPHJAA-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 476.56, ALogP 3.86, HBA 7, HBD 0, PSA 84.86, QED 0.4