lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(C2CCCN(C(=O)CCC(C)=O)C2)CC1
InChIKey: KFMXQRMSOSEYKT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.5, ALogP 2.18, HBA 5, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nonc2-c2nc3ccccc3[nH]2)cc1
InChIKey: JNTZMFKURPCXTR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.41, ALogP 4.16, HBA 5, HBD 2, PSA 96.7, QED 0.57
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc(C)o3)C(=O)N=C2S1
InChIKey: HRCGNUFNBJBUDJ-OZJVIUOXSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.32, ALogP 2.75, HBA 4, HBD 1, PSA 69.66, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OCC
InChIKey: JAOBKTJRPLQIQU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.5, ALogP 2.69, HBA 6, HBD 2, PSA 89.13, QED 0.64
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1cccs1
InChIKey: ARANZKAJTXPKAF-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 466.64, ALogP 5.24, HBA 8, HBD 1, PSA 77.63, QED 0.38
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: POFGZJDRQAJRPB-VQHVLOKHSA-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 359.22, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(C)C(=O)NC3CCCc4ccccc43)CC2)cc1
InChIKey: MWOJVAXYVJUMMB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.54, ALogP 3.59, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): OC(Cn1cncn1)(c1ccccc1)c1ccccc1
InChIKey: JNVGRNNYXIUXCH-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 265.32, ALogP 2.21, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): O=C(CCc1nc(-c2ccccc2)no1)NCC1CCCO1
InChIKey: OLAKZCJPFSTJKH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.35, ALogP 1.96, HBA 5, HBD 1, PSA 77.25, QED 0.88
Compound (SMILES): O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIKey: SHNQEHSIAUYKKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.26, ALogP 5.05, HBA 2, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl
InChIKey: UKFKLNPFXBKLFM-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 430.91, ALogP 4, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Br
InChIKey: BOSYIMSPNWXYOX-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 291.1, ALogP 1.36, HBA 4, HBD 2, PSA 92.42, QED 0.87
Compound (SMILES): O=C(NC1CCCN(CCc2ccccc2)C1)c1c(F)cccc1F
InChIKey: AZGHXJJYTIWWOE-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 344.41, ALogP 3.4, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(O)C1Nc2ccc3ccccc3c2C2C=CCC12
InChIKey: GLXGRTQDOFCAAZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.31, ALogP 3.38, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: TWYRRJOXDYBHLN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  25950 nM (pChEMBL 4.585999965667725)
Descriptors: MW 461.54, ALogP 0.54, HBA 7, HBD 3, PSA 134.07, QED 0.52
Compound (SMILES): N#Cc1cc([N+](=O)[O-])cnc1NCC(O)CO
InChIKey: BGKVIAKFOYSKOZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 238.2, ALogP -0.37, HBA 7, HBD 3, PSA 132.31, QED 0.47
Compound (SMILES): Cc1c(OCC(=O)NCc2cccnc2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: OIXMDEGHVZFJLS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.4, ALogP 2.68, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): Cc1nn(C(C)C(=O)NCCc2ccccc2)c(=O)c2cc3occc3n12
InChIKey: KSYZLRFEZGDABC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.41, ALogP 2.47, HBA 6, HBD 1, PSA 81.54, QED 0.59
Compound (SMILES): C=CCN(CC=C)C(=O)Cc1ccc(F)cc1
InChIKey: OAGMCSCEMFCFAM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.29, ALogP 2.57, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1cc(-n2nc(C)cc2C)n2ncc(-c3ccccc3)c2n1
InChIKey: SPOZCEKGUJQEHP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 303.37, ALogP 3.51, HBA 5, HBD 0, PSA 48.01, QED 0.57
Compound (SMILES): CC1=NC(C)=C(C#N)C(C(F)(F)F)(C(F)(F)F)N1
InChIKey: CNCSIVDINZDXOB-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 271.16, ALogP 2.67, HBA 3, HBD 1, PSA 48.18, QED 0.69
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1
InChIKey: AKHMMDBMOCNKTK-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 440.53, ALogP 3.24, HBA 8, HBD 1, PSA 89.72, QED 0.53
Compound (SMILES): COc1ccc(C2NN=C(c3c[nH]c4ccccc34)C2O)cc1
InChIKey: UKXRUPOIAKFFCM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.35, ALogP 2.59, HBA 4, HBD 3, PSA 69.64, QED 0.7
Compound (SMILES): O=C(CC12CCC(CC1)C2)NCc1ccc2c(c1)OCO2
InChIKey: USKRAVWPSLFQRS-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 287.36, ALogP 3, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1
InChIKey: XUXUPIZUJRFKTB-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 416.54, ALogP 4.49, HBA 4, HBD 2, PSA 92.34, QED 0.77
Compound (SMILES): Cc1cc(NCCCN2CCOCC2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: SBFMYJSRQFTRIZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.9, ALogP 3.49, HBA 6, HBD 1, PSA 54.69, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OC)c2)nc1C
InChIKey: PXFWBTOLJMMQOY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.46, ALogP 2.76, HBA 7, HBD 2, PSA 89.55, QED 0.61
Compound (SMILES): COC(S)=NC(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QEPTWSWBHJTZJR-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 368.87, ALogP 3.41, HBA 3, HBD 1, PSA 68.09, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: BBCHPYUBMHZECL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14600 nM (pChEMBL 4.835999965667725)
Descriptors: MW 482.92, ALogP 3.11, HBA 7, HBD 0, PSA 89.29, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C(N)=O
InChIKey: FUABIUNWVAMCAL-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.51, ALogP 2.1, HBA 4, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=C1OCc2ccc(NC(=O)c3c(F)cccc3Cl)cc21
InChIKey: CZENSNVEQFANGR-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 305.69, ALogP 3.4, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCCOc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1
InChIKey: JTMWDYBNZZPFML-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.53, ALogP 3.37, HBA 5, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): CCCCNc1nc2ccccc2n1CC(=O)Nc1c(C)cccc1CC
InChIKey: WUCWXISVZWXRLR-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 364.49, ALogP 4.76, HBA 4, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): COCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O
InChIKey: BICXYCKWUQTKKQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.81, ALogP 2.69, HBA 6, HBD 2, PSA 101.66, QED 0.54
Compound (SMILES): CC(C)NC(=O)N(O)C1N(Cc2ccc3c(c2)OCO3)C(=S)SC1(C)C
InChIKey: IUFTXJCVBHPPLE-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 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.52, ALogP 3.16, HBA 6, HBD 2, PSA 74.27, QED 0.46
Compound (SMILES): O=C1CC(c2ccccc2F)C2=C(COC2=O)N1
InChIKey: FUSLRTWFVCSJJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.22, ALogP 1.24, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CN(C)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1
InChIKey: VLFKOKGDQBTRGG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.39, ALogP 2.38, HBA 4, HBD 1, PSA 48.72, QED 0.89
Compound (SMILES): Clc1ccc(Cn2cccc2C2=NCCO2)cc1
InChIKey: OBFONFHRZYDOGE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.72, ALogP 2.97, HBA 3, HBD 0, PSA 26.52, QED 0.83
Compound (SMILES): CC(C)c1n[nH]c2c1C(C(C)C)C(C#N)=C(N)O2
InChIKey: UEJXYZXVSLFFPU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.31, ALogP 2.36, HBA 4, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): CCOCC(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIKey: SHVFOPFDBHBZOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.24, ALogP 1.58, HBA 5, HBD 1, PSA 90.7, QED 0.61
Compound (SMILES): N#C/C(=C\c1c(N2CCOCC2)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1
InChIKey: YZXHQNVEQSCWQS-SDNWHVSQSA-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 443.49, ALogP -0.26, HBA 9, HBD 1, PSA 133.87, QED 0.5
Compound (SMILES): CCCc1c(NC(=O)Nc2ccc(Cl)cc2Cl)cnn1-c1ccccc1
InChIKey: JMIZIAKUBBDMRO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.29, ALogP 5.78, HBA 3, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc32)C1
InChIKey: GQEGQQHMBRRYRS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.51, ALogP 2.16, HBA 8, HBD 1, PSA 94.28, QED 0.49
Compound (SMILES): CCC1SC2=NC(C)=C(C(=O)OCCOC)C(c3ccc(C(=O)OC)cc3)N2C1=O
InChIKey: GJVSZPHCDCMKTK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.5, ALogP 2.7, HBA 8, HBD 0, PSA 94.5, QED 0.48
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIKey: XRYGBOSBXOJSRT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 561.04, ALogP 5.51, HBA 8, HBD 2, PSA 151.43, QED 0.22
Compound (SMILES): CN(C)CCC(=O)c1cccc(Br)c1.Cl
InChIKey: VFZWWIDLBQXROK-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 256.14, ALogP 2.58, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccnc3)c2C1c1ccc([N+](=O)[O-])o1
InChIKey: BPEDIAWHBQQNEC-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 350.29, ALogP 2.19, HBA 8, HBD 2, PSA 156.89, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1
InChIKey: BBSJTLUSTSMUFC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.5, ALogP 0.76, HBA 9, HBD 0, PSA 94.6, QED 0.58
Compound (SMILES): CC1(C)Cc2c(c(N3CCCC3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)CO1
InChIKey: UBBHQNULKMIQQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.55, ALogP 4.58, HBA 6, HBD 2, PSA 80.48, QED 0.65
Compound (SMILES): CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIKey: YSXZNWKSWGFVEN-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.56, ALogP 1.38, HBA 6, HBD 1, PSA 105.25, QED 0.57
Compound (SMILES): COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: CEJGCPFCYUUFKF-PIGZYNQJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.29, ALogP 4.21, HBA 4, HBD 2, PSA 71.03, QED 0.79
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccccc4)C3=O)cc2)C1
InChIKey: ARHOLYNFPHZWPK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 498.61, ALogP 2.76, HBA 5, HBD 2, PSA 115.89, QED 0.59
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: DVESZZJQQHNJGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): C=CC[N+]1(CC#CCOC(c2ccccc2)c2ccccc2)CCOCC1.[Cl-]
InChIKey: FNMUJRKHGVJQFF-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.49, ALogP 3.83, HBA 2, HBD 0, PSA 18.46, QED 0.42
Compound (SMILES): COc1cccc(N2CCN(CC(=O)c3c(C)[nH]c4ccccc34)CC2)c1
InChIKey: MKKUMKLTWBIZSM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.46, ALogP 3.49, HBA 4, HBD 1, PSA 48.57, QED 0.71
Compound (SMILES): O=P(Nc1nc2ccc(Cl)cc2s1)(c1ccccc1)c1ccccc1
InChIKey: HTHHOVTZVNRQQC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 384.83, ALogP 5.29, HBA 3, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KEFHQJUAGZWVNU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.36, ALogP 2.79, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): Cc1cc(O)n2nc(-c3ccc(F)cc3)cc2n1
InChIKey: KHWYKAJOFJOTEZ-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 243.24, ALogP 2.55, HBA 4, HBD 1, PSA 50.42, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CC1
InChIKey: JEIQXKATITVZRK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 245.31, ALogP 2.55, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C1NC(=S)N(c2ccccc2)C(=O)C1C(c1ccncc1)C1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIKey: SFTHIVFUILROAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 529.6, ALogP 2.29, HBA 7, HBD 2, PSA 111.71, QED 0.39
Compound (SMILES): Cc1ccccc1-n1nnnc1SCc1csc(-c2ccccc2)n1
InChIKey: YCGGNMSHHPSMQZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.49, ALogP 4.39, HBA 7, HBD 0, PSA 56.49, QED 0.49
Compound (SMILES): FC(F)Sc1ccc(NC(S)=NCC2CCCCC2)cc1
InChIKey: IVKRBBFDPMCWTE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.47, ALogP 5.28, HBA 2, HBD 2, PSA 24.39, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: QCCVDYYRHUPMCS-ZDUSSCGKSA-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 438.53, ALogP 1.97, HBA 7, HBD 3, PSA 139.48, QED 0.53
Compound (SMILES): O=C1c2ccsc2SCCN1Cc1ccc(Cl)cc1
InChIKey: UJYNFZPEJRFFRJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.84, ALogP 4.15, HBA 3, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cc1ccc(OC(=O)CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: UWURTPGYTKGJQY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.48, ALogP 3.42, HBA 7, HBD 2, PSA 127.6, QED 0.4
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)C(=O)NC1CC1
InChIKey: QHYRCALQSDSTPP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.4, ALogP 1.82, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CCNC(=O)NC(=O)COc1ccccc1C#N
InChIKey: UNUQVPWCWIQWSS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 247.25, ALogP 0.78, HBA 4, HBD 2, PSA 91.22, QED 0.82
Compound (SMILES): Cc1ccccc1N1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIKey: PLTYNHYSKIPBNU-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 407.5, ALogP 4.66, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c(OC)c1
InChIKey: HTCAHBSMMBPKHS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.48, ALogP 3.81, HBA 7, HBD 0, PSA 65.55, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2cccc3cccnc23)cc1OC
InChIKey: DTDXWNKBRPNJAO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.36, ALogP 2.83, HBA 5, HBD 2, PSA 89.55, QED 0.71
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)c4ccc(C)cc4)sc3c2s1
InChIKey: QGBXASPYHHMUEJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.51, ALogP 5.19, HBA 6, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(Cc2ccc3c(c2)OCO3)c1C
InChIKey: VHTDSPMWEIJYDG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.54, ALogP 3.79, HBA 8, HBD 1, PSA 111.24, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(C(=O)CN1CCN(Cc3ccccc3)CC1)c(C)n2C
InChIKey: FDOJLBMOKMDVDP-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 391.52, ALogP 3.5, HBA 5, HBD 0, PSA 37.71, QED 0.6
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NCCCn1ccnc1
InChIKey: QZGOOBPAQTZIFF-FOWTUZBSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.4, ALogP 1.21, HBA 6, HBD 2, PSA 96.33, QED 0.4
Compound (SMILES): Cc1ccccc1OCCNC(=O)c1ccc2ccccc2n1
InChIKey: CUAAOUQGDUPYKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.37, ALogP 3.35, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccco3)c(C)o2)cc1
InChIKey: QTRZRZIOAIYWSK-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 388.45, ALogP 2.82, HBA 6, HBD 1, PSA 100.56, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: CUWKDMHMHGQIPV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 3.56, HBA 5, HBD 1, PSA 74.66, QED 0.77
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(c3ccncc3)CC2)no1
InChIKey: WNSNPYIHDMIFOO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  2080 nM (pChEMBL 5.682000160217285)
Descriptors: MW 391.47, ALogP 4.29, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)cc1
InChIKey: FVIOKBFXIIJCFM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.85, ALogP 3.31, HBA 3, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1ccc(O)cc1
InChIKey: ILPFCDWKSONOEV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.27, ALogP 1.31, HBA 7, HBD 1, PSA 94.31, QED 0.73
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCc2ccccc21
InChIKey: BYWKKUXGEGUYHK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.41, ALogP 2.1, HBA 7, HBD 0, PSA 85.91, QED 0.52
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1
InChIKey: CAZLRURXQLUBED-ATVHPVEESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.26, ALogP 4.15, HBA 4, HBD 3, PSA 108.64, QED 0.48
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)cc1
InChIKey: RZQLYIUPTYIPNK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.57, ALogP 1.79, HBA 8, HBD 1, PSA 104.73, QED 0.52
Compound (SMILES): O=C1NC(=O)C(CC(=O)N2CCCCC2)S1
InChIKey: WSDZTHKWCLDQNX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.3, ALogP 0.74, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C(Cn1ccc(C(F)(F)F)n1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: MXNOUNDABQCJIA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.43, ALogP 2.72, HBA 5, HBD 1, PSA 84.3, QED 0.81
Compound (SMILES): CCN(CC)CCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: DJBWRHHTYXHWGF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.39, ALogP 2.4, HBA 4, HBD 1, PSA 41.03, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)NCCC1=CCCCC1
InChIKey: KBSHCJHVTZBLJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.36, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CC(C)(C)NN/C=C1\C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21
InChIKey: LBTVBBUZVPHCJS-PTNGSMBKSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.84, ALogP 3.16, HBA 5, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): CCOC(=O)CCCNC(=O)CSc1nc2cc(OCC)ccc2[nH]1
InChIKey: KRPJHINKUOBHCE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.46, ALogP 2.51, HBA 6, HBD 2, PSA 93.31, QED 0.38