lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc2c(c1)OCO2
InChIKey: SQTQKXZXYWQYJX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.46, ALogP 3.42, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2sccc2n1Cc1ccccc1
InChIKey: UMMCCSNASABNMS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.52, ALogP 5.2, HBA 3, HBD 2, PSA 49.82, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)cc1
InChIKey: GTGIKNIFMCNNKP-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 282.32, ALogP 4.29, HBA 4, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nc(O)c2c(n1)c(C(C)(C)C)nn2C
InChIKey: RPLZBWWAWOUPBL-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 463.56, ALogP 2.04, HBA 9, HBD 2, PSA 130.67, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1C
InChIKey: ATCFEHGVDSQIDX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.41, ALogP 3.21, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): Cc1cc(C)c2nc(N=C(N)NC(=O)c3ccccc3)nc(C)c2c1
InChIKey: GPZTUKUFBNZODX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.4, ALogP 2.93, HBA 4, HBD 2, PSA 93.26, QED 0.56
Compound (SMILES): c1ccc(OCc2nc(-c3ccccc3)no2)cc1
InChIKey: RWKAIPRJUBIJRL-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 252.27, ALogP 3.32, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)C(=O)NCc1ccccn1
InChIKey: XWGGMFHQXZFBTO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 269.3, ALogP 1.64, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2N2CCOCC2)cc1
InChIKey: BCZOVWQMQJBSST-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 382.46, ALogP 2.32, HBA 6, HBD 1, PSA 66.93, QED 0.88
Compound (SMILES): Clc1ccc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1
InChIKey: SONAJNQDRUOQHK-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 437.98, ALogP 3.74, HBA 7, HBD 0, PSA 62.97, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: OWGPGVCFGYYWGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.74, ALogP 1.14, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2cccc(Cl)c2)s1
InChIKey: BBRPNJVXRXNSIN-VOTSOKGWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.79, ALogP 3.72, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): O=C(NCCC1=CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FLFUAIGBRVFFNJ-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 302.46, ALogP 4.14, HBA 1, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): Cn1c(SCC(=O)N=Nc2c(O)[nH]c3ccccc23)nc2ccccc21
InChIKey: PDXGXKZFAVGNNQ-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 365.42, ALogP 4.16, HBA 6, HBD 2, PSA 95.63, QED 0.42
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2ccccc2Cl)[nH]1
InChIKey: FFKUVJQQTGMJNK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.9, ALogP 4.01, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: NRXMEFAPUHIVNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated single strand tansfer of viral DNA after 30 mins by PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.32, ALogP 2.8, HBA 5, HBD 1, PSA 100.75, QED 0.52
Compound (SMILES): COCCCn1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21
InChIKey: FAZAOASEFRPREN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.47, ALogP 2.98, HBA 6, HBD 2, PSA 95.06, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: CRDXAJBKRLCIDC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.46, ALogP 3.35, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1
InChIKey: USRRMYRHBGLLMG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.31, ALogP 4.62, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): O=C1/C(=C\c2ccco2)SC(=S)N1Cc1ccccc1
InChIKey: AWTLVOFTBSNDPK-UKTHLTGXSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.39, ALogP 3.68, HBA 4, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1
InChIKey: BNFRLAFPQZSOCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.57, ALogP 4.59, HBA 8, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): Cn1ccnc1SC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: PWJBCPVCTBYOBO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.45, ALogP 4.94, HBA 5, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: UXPDAIRBPHPGNP-WMZJFQQLSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 424.2, ALogP 3.08, HBA 6, HBD 2, PSA 122.01, QED 0.34
Compound (SMILES): CCc1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: PUUCZUBNYUXKOS-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 265.36, ALogP 3.75, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): COc1cccc2c1N1C(=O)c3c(C(=O)O)cccc3C1CC2(C)C
InChIKey: XZPACUICPVWESN-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 337.38, ALogP 3.78, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): O=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1
InChIKey: CRPVEYJDZFFWTM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.47, ALogP 3.12, HBA 7, HBD 0, PSA 80.98, QED 0.59
Compound (SMILES): CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO
InChIKey: DPIFUIZFNOZKRB-OHUGHZGNSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.56, ALogP 5.29, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1OC
InChIKey: APPISXLWZYHSDY-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 367.28, ALogP 3.13, HBA 6, HBD 1, PSA 85.95, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)no1
InChIKey: HLYYKOZGSITHEF-QPJJXVBHSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 262.7, ALogP 3.29, HBA 3, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4c(C)cc(C)cc4C)n3n2)cc1OC
InChIKey: ZDJBNOJHQRUNOB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.62, ALogP 3.92, HBA 8, HBD 1, PSA 94.82, QED 0.41
Compound (SMILES): COc1cc(OC)c(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC
InChIKey: SMXDSFKCGCQAEX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 374.47, ALogP 3.93, HBA 8, HBD 0, PSA 70.77, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Br)c1)N1CCN2CCCCC2C1
InChIKey: PHACTACORHPICC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.25, ALogP 3.15, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CC(C)C(OC(=O)C1CCCO1)C(=O)NC1CCCC1
InChIKey: HWQWXNVRZGVXKX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.37, ALogP 1.79, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CC1CCc2c(sc3nc(CSc4nnnn4C)nc(O)c23)C1
InChIKey: QVBZBBLAUBWENK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.46, ALogP 2.34, HBA 9, HBD 1, PSA 89.61, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(NN)nc3ccccc3c2=O)c(C)c1
InChIKey: VPRDMRXPNSOQDD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 2, PSA 72.94, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)N(C1=NCCCCS1)c1cccc2ccccc12
InChIKey: GBFCJWPFBCIVJM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.5, ALogP 5.76, HBA 3, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccco1
InChIKey: IPJRKZXWEJJHPH-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 221.3, ALogP 3.12, HBA 2, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIKey: DBMRKGDJNJUXND-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.76, ALogP 2.88, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): COc1ccc2c(Sc3ccccc3)c(C(=O)NCc3cccc(OC)c3OC)[nH]c2c1
InChIKey: KEKZGNROXIXMLU-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 448.54, ALogP 5.27, HBA 5, HBD 2, PSA 72.58, QED 0.38
Compound (SMILES): COc1ccccc1OCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIKey: HFDLLEMSLSCIIJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.93, ALogP 2.55, HBA 7, HBD 1, PSA 111.24, QED 0.53
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(C(=O)Oc1ccccc1)CC2
InChIKey: FAZNWJVYUDNPGI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.48, ALogP 4.73, HBA 3, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): COC(=O)c1ccc(C)c(NC(S)=NCc2ccc(Cl)cc2)c1
InChIKey: HGLVADAAQKYPHS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.86, ALogP 4.33, HBA 3, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C)CC3)C2)cc1
InChIKey: YWAMWUYVNFBMMN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 423.54, ALogP 2.52, HBA 5, HBD 1, PSA 96.02, QED 0.8
Compound (SMILES): CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3ccc(C)cc3s2)c1C
InChIKey: XJVREXJKCHEROR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 435.52, ALogP 5.75, HBA 5, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: FPDSLDAGUWZLSW-UFIXRMAFSA-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 886.1, ALogP 4.25, HBA 8, HBD 9, PSA 261.91, QED 0.07
Compound (SMILES): O=C(CSc1ncccn1)Nc1ccc(N2CCOCC2)cc1
InChIKey: SWXOBKJOYXEMRX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.41, ALogP 2.04, HBA 6, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): CC(C)n1nnnc1-c1cc(Cl)cc(Cl)c1
InChIKey: VRBPCAHAXLWUAZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.12, ALogP 3.23, HBA 4, HBD 0, PSA 43.6, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)C(O)(CC(=O)/C=C/C=C/c1ccccc1)C(=O)N2
InChIKey: OIXSHZJIDWYQQO-NXZHAISVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.39, ALogP 3.36, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2ccccc2O)on1
InChIKey: VVGWSNCPLCBNCY-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 286.33, ALogP 3.11, HBA 4, HBD 2, PSA 75.36, QED 0.91
Compound (SMILES): CCC(C)NC(=O)c1ccc(COc2ccccc2Cl)cc1
InChIKey: VNRDIADZIQHDTQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.82, ALogP 4.45, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cn1c(NC(=O)c2ccco2)c(-c2ccccc2)c(=O)c2ccccc21
InChIKey: JTTMFRKBNODIRN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.37, ALogP 4.05, HBA 4, HBD 1, PSA 64.24, QED 0.61
Compound (SMILES): CCOc1ccc(N2CC(C(=O)NCc3cccc(C)c3)CC2=O)cc1
InChIKey: RFACJZNSJVJXQO-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.43, ALogP 3.06, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIKey: OVWKHPYEPGDWBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.45, ALogP 2.05, HBA 5, HBD 1, PSA 61.34, QED 0.72
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCc4nc(C)c(C)cc43)[C@@H]2O)c1
InChIKey: OQCLWPPJNYTFNO-AHPXHXAKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.63, ALogP 4.77, HBA 8, HBD 1, PSA 85.64, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)C2CCN(c3nccc(C)n3)CC2)s1
InChIKey: NIXCWEPEYWNRAG-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 332.43, ALogP 2.05, HBA 7, HBD 1, PSA 83.9, QED 0.92
Compound (SMILES): CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: HCUQSUHFOXPUOJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.46, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccccc23)c1
InChIKey: QLSMJIVZRRKZTM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.26, ALogP 2.99, HBA 6, HBD 2, PSA 101.18, QED 0.43
Compound (SMILES): Cl.O=C(/C=C/c1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIKey: OFSLNOSIVSEZCL-KYIGKLDSSA-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 306.41, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(CN1CCOCC1)OC(=O)c1ccc(Br)cc1.Cl
InChIKey: VOLSKMCUQLGUPY-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 328.21, ALogP 2.33, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccccc1
InChIKey: JRGTTZZSNMTLHT-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 290.33, ALogP 2.28, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CC(=O)/N=C(\N)Nc1nc2cc(C)ccc2o1
InChIKey: FJXIFRYGOHHBGT-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 232.24, ALogP 1.41, HBA 3, HBD 2, PSA 93.51, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)c1
InChIKey: LVHQITDWUSSDSJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.73, ALogP 3.13, HBA 3, HBD 1, PSA 64.68, QED 0.41
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)sc2c1CC(C)CC2
InChIKey: PQIBBLOREVCMCB-MCDMNJFMSA-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 504.61, ALogP 4.61, HBA 6, HBD 1, PSA 92.78, QED 0.36
Compound (SMILES): CCOC(=O)CSc1nc2cc(C(=O)NCC3CCCO3)ccc2c(=O)n1Cc1ccco1
InChIKey: WLOGZOSBCPMUGT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.54, ALogP 2.6, HBA 9, HBD 1, PSA 112.66, QED 0.29
Compound (SMILES): Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc32)cc1
InChIKey: AQVVJHLDXNHTJW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.43, ALogP 1.88, HBA 8, HBD 2, PSA 99.08, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
InChIKey: JDJIWCZWIJBATK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.5, ALogP 2.55, HBA 6, HBD 1, PSA 54.5, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: ALWFTEZNXGJBDC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 311.26, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: CIMODAYLDJTLPX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.37, ALogP 3.56, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): N#CC1=C(SCC(=O)NC23CC4CC(CC(C4)C2)C3)NC(=O)C(C#N)C12CCCCC2
InChIKey: ZYCSRVRFRYLACL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.6, ALogP 3.76, HBA 5, HBD 2, PSA 105.78, QED 0.7
Compound (SMILES): CCc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: ZIJYOGLJCPFJBL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.94, ALogP 4.95, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): COCCCNC(=O)NC(=O)c1ccccc1
InChIKey: JVCFQVFBMQKQMA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 236.27, ALogP 1.16, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N2c3ccc(F)cc3CCC2C)cc1OC
InChIKey: FKYBNUGCEBRMIA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.37, ALogP 3.82, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Br.COc1ccccc1Nc1nc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cs1
InChIKey: RPFWNQZWMHXFIZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.49, ALogP 5.36, HBA 6, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): Cc1sc2ccccc2c1CC1=NCCN1.O=C(O)C(=O)O
InChIKey: NCCZEUSBCPPRKS-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 230.34, ALogP 2.75, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccccc1
InChIKey: OTFMHOIPENBKDC-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 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cnc(N2CCCCC2)c2ccccc12
InChIKey: GYWPWGSUHLSDFS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.89, ALogP 5.14, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)cc3)N3CCS(=O)(=O)N=C3S2)cc1
InChIKey: TZKOLZOMCNWZAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.5, ALogP 3.28, HBA 6, HBD 0, PSA 68.2, QED 0.78
Compound (SMILES): c1nc(Nc2ccc(N3CCOCC3)cc2)c2ccsc2n1
InChIKey: JFJFKBIQVVEVGV-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.4, ALogP 3.27, HBA 6, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): CCC1CCCCN1CCN1C(=O)C2C(C(=O)Nc3ccc(OC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIKey: VYJVJQGVILDYNS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  94.7 nM (pChEMBL 7.02400016784668)
Descriptors: MW 564.73, ALogP 3.5, HBA 6, HBD 2, PSA 100.21, QED 0.45
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)s1
InChIKey: VXUMRZLQTNIODP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.42, ALogP 4.03, HBA 7, HBD 3, PSA 95.34, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(c2nc(C)c3c(n2)CC(C)CC3=O)CC1
InChIKey: MQHDVBVKAYIRKN-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.4, ALogP 1.83, HBA 6, HBD 0, PSA 75.63, QED 0.82
Compound (SMILES): COc1cc(NC(=O)C2CC(c3ccccc3Cl)=NO2)cc(OC)c1OC
InChIKey: USERRBZAKHMAJK-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 390.82, ALogP 3.5, HBA 6, HBD 1, PSA 78.38, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)c(C)c1
InChIKey: BCJDTHOAEVWTPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.65, ALogP 4.76, HBA 4, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): CCCCSc1nnc2c(n1)OC(c1ccc(C)s1)Nc1ccccc1-2
InChIKey: QAFIMAUWVQAVHW-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 384.53, ALogP 5.3, HBA 7, HBD 1, PSA 59.93, QED 0.48
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2ccccn2)C1
InChIKey: MFIFLRKZIUTNER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.93, ALogP 4.23, HBA 5, HBD 1, PSA 71.26, QED 0.64
Compound (SMILES): O=C(NCc1cccnc1)NC1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ISCOURALUDUWLJ-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 394.88, ALogP 2.35, HBA 4, HBD 2, PSA 91.4, QED 0.81
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1
InChIKey: QDFVGODRQZAPCS-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 427.44, ALogP 1.97, HBA 10, HBD 1, PSA 125.3, QED 0.44
Compound (SMILES): CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)o1
InChIKey: DQKXVDMTLTWBSJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.52, ALogP 2.75, HBA 7, HBD 1, PSA 105.4, QED 0.78
Compound (SMILES): Brc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
InChIKey: VRYXFIVTOLEXJZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.16, ALogP 3.9, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Br)c(C)cc1OC
InChIKey: VUDJVHZGAAAGGD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.25, ALogP 2.8, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): CCOC(=O)C(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: LJAHKZMJJGVKLR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 0.91, HBA 5, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): Cc1nc(C)c(-c2ccc(SCC(=O)Nc3cccc(Cl)c3)nn2)s1
InChIKey: ZGGQACKWPNAVJJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.92, ALogP 4.6, HBA 6, HBD 1, PSA 67.77, QED 0.64