lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1OCC(CN1CCN(Cc3ccccc3F)C(CCO)C1)=C2
InChIKey: XROAHWPSGHPTKV-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 412.51, ALogP 3.18, HBA 5, HBD 1, PSA 45.17, QED 0.76
Compound (SMILES): CN(C(=O)c1cccc(C#N)c1)c1nnc(C2CCOC2)s1
InChIKey: PGLYODYOWALHFK-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 314.37, ALogP 2.19, HBA 6, HBD 0, PSA 79.11, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1[N+](=O)[O-]
InChIKey: IEVFBIHHVIHAHP-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 400.39, ALogP 1.66, HBA 7, HBD 0, PSA 123.89, QED 0.23
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIKey: YBVAFJXUDBHWTP-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  47040 nM (pChEMBL 4.328000068664551)
Descriptors: MW 422.41, ALogP 1.69, HBA 5, HBD 3, PSA 84.91, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1F
InChIKey: XJNVMAFOUOHFEI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.43, ALogP 3.68, HBA 4, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CC(C)(C)N1CC(c2nc3ccccc3n2CCOc2ccccc2)CC1=O
InChIKey: HUAYUHRFIFHKPP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.49, ALogP 4.23, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4)n3C3CCCCC3)cc2)c1C
InChIKey: XDTUVIQNLMUKKJ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 566.71, ALogP 5.59, HBA 9, HBD 2, PSA 132.01, QED 0.25
Compound (SMILES): FC(F)(F)c1cccc(Cn2nnnc2-c2ccc(Cl)cc2)c1
InChIKey: LRNADKBFOHKUNF-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 338.72, ALogP 4.06, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): C=CCOC(=O)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIKey: YCCJZCTZUZBKPQ-PGMHBOJBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIKey: CCNLVMRZZRNRCI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 376.37, ALogP 1.65, HBA 7, HBD 2, PSA 106.22, QED 0.55
Compound (SMILES): CCc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIKey: ODRKQCFLOWPJNM-KAMYIIQDSA-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 286.4, ALogP 3.32, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIKey: DWPHSBZWOSZOOP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.47, ALogP 3.21, HBA 7, HBD 2, PSA 101.8, QED 0.49
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc(Cl)cc3)c21
InChIKey: LLEROWZLPSLSCV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.78, ALogP 3.88, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=S(=O)(Cc1cccc(F)c1)c1c[nH]c2ccccc12
InChIKey: OUPOKCPRQHTKHY-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 289.33, ALogP 3.28, HBA 2, HBD 1, PSA 49.93, QED 0.8
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccccn1
InChIKey: DETDYMJZZFQJKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.5, ALogP 5.44, HBA 5, HBD 1, PSA 63.69, QED 0.44
Compound (SMILES): Cc1sc2c(c1C)C(c1cccs1)=NCC(=O)N2CC(=O)NCc1cccs1
InChIKey: PTIJMVJSZCFGDJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.59, ALogP 3.99, HBA 6, HBD 1, PSA 61.77, QED 0.67
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1
InChIKey: VGRLQPPWTVAVCL-JXMROGBWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.92, ALogP 2.79, HBA 6, HBD 1, PSA 102.01, QED 0.49
Compound (SMILES): CC(NC(=O)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1)c1ccccc1
InChIKey: FIVUTZFMJPCYFV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.6, ALogP 5.42, HBA 4, HBD 1, PSA 54.34, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1
InChIKey: IWFLRMVAYVMQBI-JLHGSKIFSA-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 438.53, ALogP 2.65, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): Cc1ccc(OCc2cnc(Cl)s2)c(C)c1
InChIKey: RAHNIPNQGIYVQS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.75, ALogP 3.99, HBA 3, HBD 0, PSA 22.12, QED 0.83
Compound (SMILES): Cc1c(C)[n+]([O-])c2c([n+]1[O-])C(Br)CCC2Br
InChIKey: GTNBKVGTXZRNRF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.03, ALogP 2.24, HBA 2, HBD 0, PSA 53.88, QED 0.41
Compound (SMILES): CCN(CCO)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIKey: BAWMUAQHYORQSP-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 371.84, ALogP 1.01, HBA 4, HBD 2, PSA 72.88, QED 0.75
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1
InChIKey: CLOQVZCSBYBUPB-KGGHGJDLSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1524.72 nM (pChEMBL 5.816999912261963)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCn4cncc4C)nn23)cc1F
InChIKey: FTQOXIPFLUHJOM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.55, ALogP 4.2, HBA 8, HBD 1, PSA 90, QED 0.28
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2ccc(OC)nn2)c1
InChIKey: FWHCGLKXUMHBSY-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 464.34, ALogP 4.11, HBA 6, HBD 1, PSA 90.41, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NCCCSC3CCCCC3)c(C)o2)c1
InChIKey: GXZOPNFPXQZSTG-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 448.65, ALogP 4.78, HBA 5, HBD 1, PSA 78.19, QED 0.42
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)n2)cc1
InChIKey: JTOXZIPFSUQAAN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 475.59, ALogP 3.93, HBA 7, HBD 0, PSA 74.94, QED 0.55
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)ccc1OCc1ccccc1Cl
InChIKey: SSEUTUXLJUKFHE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.84, ALogP 4.02, HBA 7, HBD 1, PSA 99.89, QED 0.54
Compound (SMILES): CCc1ccc(C(N)=S)cc1
InChIKey: YWXLHZFMEVVUGY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 165.26, ALogP 1.88, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NC(c1ccccc1)c1ccccc1Br
InChIKey: SJUZAHHEAOSAMG-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 475.73, ALogP 5.3, HBA 4, HBD 1, PSA 81.47, QED 0.37
Compound (SMILES): Cc1ccccc1-c1nc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)ns1
InChIKey: BKMSSBKEZCGWHO-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 453.62, ALogP 5.13, HBA 8, HBD 1, PSA 80.66, QED 0.33
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)c(C)o2)cc1
InChIKey: BYKUNCNAAUUATE-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 473.62, ALogP 4.17, HBA 6, HBD 0, PSA 65.71, QED 0.54
Compound (SMILES): Cc1nc2c(cc1C(=O)/C=C/c1ccccc1Cl)CCCC2
InChIKey: SDUZJKCVRXNVJH-ZHACJKMWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.81, ALogP 4.82, HBA 2, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): COc1ccc(OCC(=O)NCCCN2CCOCC2)cc1
InChIKey: BIYHJYHLGNXUMG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.38, ALogP 0.91, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)Nc3nc(NS(C)(=O)=O)nn32)cc1
InChIKey: OHVDRDXOXGFHNM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.48, ALogP 2.8, HBA 7, HBD 2, PSA 98.14, QED 0.68
Compound (SMILES): Nc1nccc(-c2ccc(-n3cccc3)cc2)n1
InChIKey: VBADHXGDEDXSBS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 236.28, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): O=C(O)c1cc2nccc(-c3ccco3)n2n1
InChIKey: WVANFBWIAZCONH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.19, ALogP 1.69, HBA 5, HBD 1, PSA 80.63, QED 0.72
Compound (SMILES): COc1ccc(C(=O)c2ccccc2Cl)cc1
InChIKey: JLAGTIGTDCDSNA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 246.69, ALogP 3.58, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCC(C)CC3)cc2s1
InChIKey: WAINBQHPQBYCTB-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 367.5, ALogP 2.14, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): COc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1
InChIKey: QBEWJRLHAIZXKA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 411.53, ALogP 3.93, HBA 6, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)c1
InChIKey: HLXANGSSDKCQJV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 556.59, ALogP 2.68, HBA 10, HBD 1, PSA 147.07, QED 0.23
Compound (SMILES): CC(C)c1ccc(C(=O)NN2C(=O)C3CCCCC3C2=O)cc1
InChIKey: NVQVSCUMNRLGGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.38, ALogP 2.63, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)nc1
InChIKey: WWJIVJAHOJTYSC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.48, ALogP 1.74, HBA 9, HBD 1, PSA 106.77, QED 0.66
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)NC1CCCC1
InChIKey: RSSDRQCVHNIBGP-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 314.41, ALogP 2.69, HBA 5, HBD 1, PSA 67.77, QED 0.86
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(C)C
InChIKey: MTABBSRROMMLCA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.43, ALogP 3.14, HBA 6, HBD 4, PSA 116.28, QED 0.53
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1
InChIKey: ZCFVQYUVJYQDMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.35, ALogP 2.18, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1
InChIKey: NQSQLMUUAYLVSP-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 376.37, ALogP 3.34, HBA 5, HBD 2, PSA 99.85, QED 0.54
Compound (SMILES): Cc1ccc2c(COC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIKey: SFSJWSHMILMDFJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.43, ALogP 4.36, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): CCCOc1ccc(C(=O)N2CC3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)C[C@H]2C(=O)NC2(C(N)=O)CC2)cc1
InChIKey: YBGBABKCRPMDRC-VGROZXHLSA-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 616.68, ALogP 1.6, HBA 8, HBD 4, PSA 181.52, QED 0.31
Compound (SMILES): COC(=O)c1ccccc1OCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: UPGQTTIDZCWQJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.85, ALogP 2.85, HBA 5, HBD 0, PSA 59.08, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
InChIKey: JPMNZOBGSDWRPO-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 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): CCn1nc(C)c(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1C
InChIKey: PEFWBBWWYOWQTH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 447.58, ALogP 3.89, HBA 6, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)Nc1ccccc1
InChIKey: IFTMWRBOCNIRFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.79, ALogP 4.38, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)NCC1CCCO1
InChIKey: UHFOKGZMAFVHKI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.43, ALogP 1.65, HBA 6, HBD 1, PSA 82.33, QED 0.67
Compound (SMILES): COc1ccc(CCN(C)C(=O)c2ccc(COc3ccccc3)o2)cc1OC
InChIKey: FUJACMZFVDTVDC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.46, ALogP 4.19, HBA 5, HBD 0, PSA 61.14, QED 0.54
Compound (SMILES): CCN1C/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C1
InChIKey: KXLJHKYAPPXVLJ-GAHATOAQSA-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 473.62, ALogP 3.73, HBA 6, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): COc1cccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: OWPAPZAUGQKLAY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.33, ALogP 3.37, HBA 5, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): O=C(CSc1nnc2ccc(-c3ccco3)nn12)Nc1ccccc1F
InChIKey: DIDAEHUYXAVTFA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.38, ALogP 3.25, HBA 7, HBD 1, PSA 85.32, QED 0.54
Compound (SMILES): Cc1ccnc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(C)C3=O)c2C)c1
InChIKey: DQJMMOQRQNVZOF-NTEUORMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.44, ALogP 2.05, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): COc1ccccc1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: JZJLIZGLTVYDCP-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 311.29, ALogP 1.9, HBA 5, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccc(CNc3nc[nH]n3)cc2)cc1
InChIKey: IUUYJCULHZUXNF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.79, ALogP 3.68, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): Cc1ccc2cccc(OCC(=O)c3cc(C)n(Cc4ccco4)c3C)c2n1
InChIKey: BYZQOMOKEGGNAC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.44, ALogP 4.86, HBA 5, HBD 0, PSA 57.26, QED 0.45
Compound (SMILES): CCOCC(=O)Nc1nnc(COC)s1
InChIKey: NXTSAAYWJIOFPG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 231.28, ALogP 0.66, HBA 6, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): COc1cc(C)c(NC(=O)C(S)=NCCc2ccccc2)cc1C
InChIKey: PWDQZICGAYHNGI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.46, ALogP 3.82, HBA 3, HBD 2, PSA 50.69, QED 0.48
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c1
InChIKey: RRPGJJXWUHHNGV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.51, ALogP 4.31, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1
InChIKey: XMKSDBXVPMFAAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.44, ALogP 2.86, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1N
InChIKey: ISXOASUSTHRTDQ-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 536.59, ALogP 3.13, HBA 7, HBD 4, PSA 156.43, QED 0.27
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)c1
InChIKey: AIGOJOVVKBKJTF-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 497.51, ALogP 3.94, HBA 8, HBD 1, PSA 116.59, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCc1ccc(Cl)cc1
InChIKey: LPOURIZKBMDJMN-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 388.3, ALogP 4.52, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1
InChIKey: SZFCDCBHMFKOOC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.49, ALogP 1.85, HBA 6, HBD 2, PSA 114.04, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3O
InChIKey: UAYFNQHKNNPZPP-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 232.24, ALogP 2.45, HBA 3, HBD 2, PSA 79.16, QED 0.59
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: QIIIERAMNNRLDF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.81, ALogP 3.88, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): Cc1cc(OCc2nn[nH]n2)c2c(C)c(CC(=O)O)c(=O)oc2c1
InChIKey: FVFVXBAIKNEEHH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.3, ALogP 1.13, HBA 7, HBD 2, PSA 131.2, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: OEUCRMDBKIIFEE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.45, ALogP 4.4, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)c2cnn3c2NC(c2ccccc2)=CC3c2cccc(OC)c2OC)cc1
InChIKey: GGHNSRGURMUVPM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 496.57, ALogP 5.61, HBA 7, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: XMAILYANLUAIRD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465, ALogP 2.85, HBA 6, HBD 0, PSA 75.51, QED 0.54
Compound (SMILES): Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: BOXKPSUSKZLYDG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.4, ALogP 1.49, HBA 6, HBD 1, PSA 90.17, QED 0.7
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C(F)(F)F)s1
InChIKey: GJGGJRVJRKQQDU-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 414.41, ALogP 2.02, HBA 7, HBD 1, PSA 91.32, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCCO2)cc1Cl
InChIKey: HHONNDDKGPGYIM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.78, ALogP 1.81, HBA 4, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): C=C(C)c1nc(N)nc(N)n1
InChIKey: HEFKYCRVGSQGCR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 151.17, ALogP 0.07, HBA 5, HBD 2, PSA 90.71, QED 0.59
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)cc(C)c2c(C)nn(-c3cccc(Cl)c3C)c21
InChIKey: LEMYPCLSXBTVLE-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 400.91, ALogP 3.63, HBA 5, HBD 0, PSA 60.13, QED 0.66
Compound (SMILES): CC(=O)N(c1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1)S(=O)(=O)c1cccs1
InChIKey: BEOMDLQPOSETLE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.6, ALogP 3.29, HBA 8, HBD 0, PSA 108.9, QED 0.53
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccccc3)c(N3CCC(C(N)=O)CC3)nc12
InChIKey: REBZMDIRLUDKHU-XSFVSMFZSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 470.53, ALogP 1.93, HBA 7, HBD 2, PSA 133.59, QED 0.42
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: QZOWMXXAMGZEHR-QFMPWRQOSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 553.02, ALogP 3.8, HBA 9, HBD 0, PSA 113.49, QED 0.18
Compound (SMILES): Nc1cc(N)nc(SCc2cccc(F)c2)n1
InChIKey: UDUYIQIRGNLDKA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 250.3, ALogP 2.07, HBA 5, HBD 2, PSA 77.82, QED 0.64
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1N=Cc1ccc(Br)s1
InChIKey: HHBWEIPXSCZNHO-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.34, ALogP 4.33, HBA 7, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIKey: GKBBFLPRYVWIJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.47, ALogP 3.44, HBA 6, HBD 1, PSA 118.85, QED 0.42
Compound (SMILES): O=C(C[n+]1ccccc1)NN=Cc1cc(Br)ccc1O.[Cl-]
InChIKey: AZDUOXVYEKQFKM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.18, ALogP 1.59, HBA 3, HBD 2, PSA 65.57, QED 0.51
Compound (SMILES): COc1cc(-c2nnc(SCc3c(F)cccc3Cl)o2)cc(OC)c1OC
InChIKey: LUPVTKWGIRNKRX-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 410.85, ALogP 4.85, HBA 7, HBD 0, PSA 66.61, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: KCCHWOIKDKZQAI-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.34, ALogP 4.21, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F
InChIKey: UVLMPIQMLOTXAL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.35, ALogP 4.14, HBA 2, HBD 2, PSA 41.13, QED 0.81