lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccccn2)CC1
InChIKey: MZGZUVCTZRWNMV-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 371.48, ALogP 3.56, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): Cc1cc(OC(C)C)c2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: QLIAUMOKFJRVQS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 294.35, ALogP 4.56, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1Cl
InChIKey: WAWIUPXMTAPYIL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.88, ALogP 1.96, HBA 6, HBD 1, PSA 89.87, QED 0.81
Compound (SMILES): Cc1ccc(OCCN2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1
InChIKey: XXBPADLROQPABQ-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 443.55, ALogP 4.34, HBA 7, HBD 1, PSA 66.66, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)CN2CCN(C)CC2)no1
InChIKey: JEWFWPKGFNEACM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.29, ALogP 0.17, HBA 5, HBD 1, PSA 61.61, QED 0.81
Compound (SMILES): O=C(CSc1nc[nH]n1)c1cccc([N+](=O)[O-])c1
InChIKey: NEODFQWDNHLXRI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.27, ALogP 1.69, HBA 6, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1cccnc1
InChIKey: ZAGJQFIRJFZVPB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.35, ALogP 2.93, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)n1
InChIKey: CXPOZQQWMQJRBB-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 396.26, ALogP 4.49, HBA 6, HBD 1, PSA 85.09, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc2c(c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CO2
InChIKey: BVZJRKFCHJWIPA-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 456.28, ALogP 4.85, HBA 4, HBD 1, PSA 83.91, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)c(OC)c1
InChIKey: PFAJBNYXWFQFBW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.51, ALogP 3.64, HBA 7, HBD 1, PSA 86.86, QED 0.39
Compound (SMILES): CC(Oc1ccccc1F)C(=O)NCCN1CCCCC1
InChIKey: CEFVRDMSCMIZGZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.37, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)no2)cc1OC
InChIKey: DAFWFFPYEANQBO-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 423.47, ALogP 3.33, HBA 7, HBD 0, PSA 77.27, QED 0.6
Compound (SMILES): OC1CCCN(Cc2ccc3ccc4cccc5ccc2c3c45)C1
InChIKey: QFTFZZJYAPSZFF-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 315.42, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O
InChIKey: DWKIGRRXRTZSPG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.53, ALogP 5.62, HBA 5, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): CCCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIKey: RUQJIWRFEDZJLD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.41, ALogP 4.52, HBA 4, HBD 0, PSA 44.37, QED 0.6
Compound (SMILES): N#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CCCCC1
InChIKey: JHNHSALNIKVKLA-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  3790 nM (pChEMBL 5.421000003814697)
Descriptors: MW 416.43, ALogP 1.93, HBA 8, HBD 1, PSA 134.8, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C3CC3)c2=O)cc1
InChIKey: PXRMRBRKRBGSTO-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 420.86, ALogP 4.64, HBA 7, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): CCCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1Cl
InChIKey: POPZIMRFNBWMAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.85, ALogP 3.11, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCOc1cc(-c2nnc(SCC(=O)NCc3ccc(C)cc3)nc2-c2ccc(OC)c(OCC)c2)ccc1OC
InChIKey: ZQPVYDKOJBTJKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 574.7, ALogP 5.74, HBA 9, HBD 1, PSA 104.69, QED 0.2
Compound (SMILES): C[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)Nc3ccc(Cl)cc3)(CC1=O)C2
InChIKey: RXOFZYKGYHUSJG-ZVURNWHNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 428.02, ALogP 6.65, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): C=CCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: URFCFKSHNJEAJF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.02, ALogP 3.45, HBA 5, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): Cc1nc2cc(NC(=O)c3ccc(Br)s3)ccc2s1
InChIKey: WMPIVZDMZGXQAA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 353.27, ALogP 4.68, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCCC1
InChIKey: SVGCHEWEZBDBQU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.56, ALogP 3.27, HBA 4, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): Oc1ccc(-c2nc3ccc(Cl)cn3c2Nc2ccc(Cl)cc2)cc1
InChIKey: MPNLGWHSBCBXMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.24, ALogP 5.76, HBA 4, HBD 2, PSA 49.56, QED 0.48
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1ccc(Cl)cc1
InChIKey: WCPYYARCZZDZAC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.89, ALogP 2.65, HBA 6, HBD 1, PSA 82.97, QED 0.71
Compound (SMILES): CCCCS(=O)(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: BCGKWKXODYXQCM-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 298.43, ALogP 3.07, HBA 5, HBD 1, PSA 73.05, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1F)Nc1cccc2ccc(O)cc12
InChIKey: WVEKRWDPNITKNU-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 296.3, ALogP 4.33, HBA 2, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: XHUCKZSGJQGKGN-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 367.41, ALogP 1.39, HBA 8, HBD 0, PSA 82.37, QED 0.69
Compound (SMILES): O=C(CCCSc1nc(O)c2ccccc2n1)c1ccc(F)cc1
InChIKey: CIDCYTZLIHORQJ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 342.4, ALogP 4.23, HBA 5, HBD 1, PSA 63.08, QED 0.31
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: ZOMRCOJVCYXLBF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.94, ALogP 2.03, HBA 6, HBD 1, PSA 105.25, QED 0.7
Compound (SMILES): COCCCNC(=O)Cn1nc(-c2ccccc2OC)ccc1=O
InChIKey: QWWZZSQVUMPSAT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 331.37, ALogP 1.07, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)NCc2ccc(OC)cc2)n1
InChIKey: NHEMNRZZEFPPEP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.86, ALogP 3.57, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: QSQNZABPAGTEFF-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 315.33, ALogP 1.92, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CCC(C)C2
InChIKey: SZEDKDOKSFHPTF-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 391.46, ALogP 4.21, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1
InChIKey: FHABPHDBZIXDNX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.27, ALogP 2.38, HBA 3, HBD 1, PSA 63.4, QED 0.63
Compound (SMILES): COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccccn1
InChIKey: ZGRLNDYJXKQQSA-IERDGZPVSA-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 365.43, ALogP 2.71, HBA 4, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCCC(=O)O)ccc12
InChIKey: VFSSPFPKIUZLKN-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 289.29, ALogP 2.29, HBA 4, HBD 2, PSA 96.61, QED 0.82
Compound (SMILES): Cc1c(C(c2cccc(Br)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.Cl
InChIKey: ABZCHBKORIMTGD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 543.47, ALogP 5.22, HBA 6, HBD 0, PSA 53.86, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NC1CC1)O2
InChIKey: FWYZCOZYHQZYKQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.47, ALogP 0.29, HBA 6, HBD 1, PSA 109.85, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(C(N)=O)c3nc(O)n(-c4ccccc4)c3n2)c1OC
InChIKey: CHJYKUFXUIJKKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.39, ALogP 2.3, HBA 8, HBD 2, PSA 125.38, QED 0.53
Compound (SMILES): CC1(C)CC(=O)c2cc(C(=O)NCc3ccco3)c(=O)n(-c3ccccc3)c2C1
InChIKey: VCHSVVCRLVBSEY-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 390.44, ALogP 3.52, HBA 5, HBD 1, PSA 81.31, QED 0.74
Compound (SMILES): COC(=O)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)cc1
InChIKey: LMWKBMIWUAAPDV-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.43, ALogP 3.62, HBA 5, HBD 0, PSA 57.23, QED 0.8
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc2c(c1)OCCO2
InChIKey: UXSITFFMKWBEPD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.39, ALogP 2.29, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: PIKQHLLSSFYOED-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 564.13, ALogP 5.91, HBA 6, HBD 0, PSA 70.91, QED 0.39
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Oc1ccc(C(C)(C)C)cc1
InChIKey: HJDFBULFYOIQIU-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 276.3, ALogP 2.81, HBA 6, HBD 0, PSA 83.08, QED 0.64
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)n1O
InChIKey: DWKZUEDPKPROIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.38, ALogP 3.46, HBA 6, HBD 2, PSA 93.45, QED 0.5
Compound (SMILES): CCN(C(=O)c1cnc(NC(C)C)cc1C(F)(F)F)c1ccc(Cl)cc1
InChIKey: FSMWWOWLPLWAIA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.82, ALogP 5.24, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(CCC(=O)Nc2ccccc2OC)CC1
InChIKey: CKLVBCJJLIBJSL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 2.3, HBA 5, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)NCc1ccco1
InChIKey: AAGKECVCOPVRLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.29, ALogP 1.64, HBA 3, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCN(CC(C)C)CC(C)C)c(C)o2)cc1
InChIKey: YAQVZKXUXBRCQA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.65, ALogP 3.94, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
InChIKey: PZIMIYVOZBTARW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.36, ALogP 4.16, HBA 1, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCCn1c(=N)n(CC(O)COc2ccccc2OC)c2ccccc21
InChIKey: ROYMNRWZMDYSJP-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.44, ALogP 2.78, HBA 6, HBD 2, PSA 72.4, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: SHTWNHAXTLXGSX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.57, ALogP 2.04, HBA 5, HBD 1, PSA 103.86, QED 0.75
Compound (SMILES): CSCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: FDASJOXOSGTJSY-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 402.48, ALogP 2.39, HBA 7, HBD 1, PSA 85.69, QED 0.83
Compound (SMILES): CCC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccccc1
InChIKey: MEATWQOIPITWMF-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 313.44, ALogP 4.85, HBA 2, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): Cc1cccc(CNCCc2ccccc2)n1.Cl
InChIKey: GBNNPUQEQLODJL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 226.32, ALogP 2.72, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): N#C/C(=C/c1cccs1)c1nc2ccccc2[nH]1
InChIKey: MDVSLHGZTWHJMW-NTMALXAHSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 251.31, ALogP 3.69, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2CCCCC2)c1
InChIKey: NLMZNGWOJMDPLO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.58, ALogP 3.84, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O
InChIKey: OFNUFGTUIHINDG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.57, ALogP 1.42, HBA 6, HBD 1, PSA 113.09, QED 0.66
Compound (SMILES): Oc1ncnc2c1cnn2Cc1ccccc1
InChIKey: ASCMRDPFTNELIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.24, ALogP 1.58, HBA 5, HBD 1, PSA 63.83, QED 0.72
Compound (SMILES): Cc1ccc(C)c(OCc2cc(C(=O)N3CCc4sccc4C3)no2)c1
InChIKey: CBAHOFJYXZSUGS-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 368.46, ALogP 4.13, HBA 5, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1
InChIKey: JEZSJYMVVWXKKF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.47, ALogP 3.33, HBA 6, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): COc1cc2nc(NC(=O)c3ccco3)sc(=O)c2cc1OC
InChIKey: OHNPGTLZUDWTGC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.34, ALogP 2.52, HBA 7, HBD 1, PSA 90.66, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1
InChIKey: YDPAVIZFYHAEHR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.32, ALogP 1.94, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCc1c2c(nc3ccc(OC)cc13)OC(C)C2
InChIKey: LRKZGLCCRYKDAM-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 243.31, ALogP 3.13, HBA 3, HBD 0, PSA 31.35, QED 0.81
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: ZGVIUMKHTXKKOX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 317.37, ALogP 2.13, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1OCC
InChIKey: JDEQSSZIVRQLTA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.48, ALogP 3.44, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIKey: QEKLZEKJMJQYRF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 3.08, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC(=O)c1c(NC(=O)CCc2ccc(C)o2)sc(C)c1C
InChIKey: TXLHNRLRGANSJF-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 321.4, ALogP 3.62, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1cccnc1
InChIKey: JEJVOQGCHMBMMF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 333.33, ALogP 2.83, HBA 5, HBD 2, PSA 100.61, QED 0.75
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(CSCc2ccccc2Cl)o1
InChIKey: FEDOMPLPZNQPRQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.9, ALogP 5.03, HBA 5, HBD 1, PSA 60.7, QED 0.59
Compound (SMILES): CCC(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C
InChIKey: XQXAKSOZBHYWDZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.36, ALogP 3.39, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CCOC(=S)SCC(=O)N1CCc2ccccc2C1C1C(=O)CC(C)(C)CC1=O
InChIKey: UWHUITWCFHXLCH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.6, ALogP 3.74, HBA 6, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: QRJKAWJQSFYOSR-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 345.36, ALogP 4.18, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): CCc1ccc(OCCCC(=O)Nc2nccs2)cc1
InChIKey: RXTYTCPLXYYSRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.39, ALogP 3.5, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1
InChIKey: UWKUQWQIEGGGGB-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 397.46, ALogP 0.65, HBA 8, HBD 0, PSA 110.69, QED 0.54
Compound (SMILES): Cc1cc2ncn(C(=O)c3c(-c4ccccc4Cl)noc3C)c2cc1C
InChIKey: ZZRBVIJIEZEWCS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.82, ALogP 4.96, HBA 5, HBD 0, PSA 60.92, QED 0.5
Compound (SMILES): C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: OEJNXTAZZBRGDN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.8, ALogP 5.38, HBA 0, HBD 0, PSA 0, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1C
InChIKey: APFDDJHDJUNTBS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.36, ALogP 2.3, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): C1CSC2(N1)C1CC3CC2CC(C1)C31NCCS1.Cl
InChIKey: QPEUSHQUXJKPAX-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 282.48, ALogP 2.12, HBA 4, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): Cc1cc(C)nc(SCNC(=O)c2ccccc2)n1
InChIKey: ZXUIXHZEVWGUHY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.36, ALogP 2.57, HBA 4, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: BTPQRPDFLVUYRC-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 323.44, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCSc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccc(F)cc1
InChIKey: YATPBBKFVKNBAY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 347.38, ALogP 2.31, HBA 8, HBD 2, PSA 96.95, QED 0.68
Compound (SMILES): CCOC(=O)CC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIKey: DIQGPRUTKMOZHE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.31, ALogP 1.94, HBA 5, HBD 1, PSA 85.46, QED 0.49
Compound (SMILES): Cc1ccc(C)c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: DBLNNJJTXLILTL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.45, ALogP 3.52, HBA 5, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): COc1cccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1
InChIKey: FDWMRCIVFWUQKG-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 395.46, ALogP 4.05, HBA 5, HBD 0, PSA 56.57, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)O
InChIKey: LQCVNFADRMEHDE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.43, ALogP 4.66, HBA 5, HBD 1, PSA 73.98, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIKey: LABXESQNCMBGTK-OBGWFSINSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 540.58, ALogP 3.14, HBA 10, HBD 1, PSA 135.51, QED 0.29
Compound (SMILES): Nc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-]
InChIKey: AIQAOHKVPCCRFA-UHFFFAOYSA-N
Target: Ammonium transporter MEP2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P41948
Assay: PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR pathway GFP-fusion proteins for Saccharomyces cerevisiae, specifically MEP2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1867, AID1908, AID2016, AID2272, AID2622, AID2742, AID2757]
Measurement: EC50  74380 nM (pChEMBL 4.129000186920166)
Descriptors: MW 300.11, ALogP 3.02, HBA 6, HBD 2, PSA 106.97, QED 0.67
Compound (SMILES): CC(=O)Oc1ccc(C2OC(=O)c3ccccc3N2C(C)=O)cc1
InChIKey: AVXCDDIUXVGVOU-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 325.32, ALogP 2.83, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1OC
InChIKey: OPMXHRBHOVSRHQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 448.59, ALogP 2.93, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cn1
InChIKey: KRTJAUBGQCJGJM-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 = 16416 nM (pChEMBL 4.789999961853027)
Descriptors: MW 336.35, ALogP 3.81, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): O=C(CCSc1ccccn1)Nc1ccc(Br)cc1
InChIKey: GWNVMSDWJQKVQO-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 337.24, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CC[N+](CC)(CCO)CCCN1C(=O)C2CC=C(Cl)CC2C1=O.[Br-]
InChIKey: YIYKXMIIUUXIRO-UHFFFAOYSA-M
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 343.88, ALogP 1.74, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): C#C[C@@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-MKXNZWAPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72