lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C)cc1-n1c(=O)c2ccccc2c2ccccc2c1=O
InChIKey: JKZNKRADGAIYOJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.38, ALogP 3.82, HBA 4, HBD 0, PSA 48.3, QED 0.56
Compound (SMILES): CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCCc3cccc(C)c3)cc21
InChIKey: ZGCYAEYAZQQJOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.56, ALogP 3.36, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12
InChIKey: USPUTIOMFBMOOY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.5, ALogP 5.04, HBA 5, HBD 1, PSA 77.4, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1
InChIKey: ZKDQVRMQYPQVLM-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 349.39, ALogP 3.17, HBA 7, HBD 2, PSA 103.02, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCCN1CCOCC1
InChIKey: FYOQHCKIWSPUFH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.46, ALogP 3.16, HBA 8, HBD 1, PSA 108.26, QED 0.4
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c12
InChIKey: LWLBUSOQAXVEBV-IBGZPJMESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.56, ALogP 3.94, HBA 6, HBD 2, PSA 105.84, QED 0.41
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NC(CC(C)C)C(=O)O)c1
InChIKey: YKLYILQBCOVJHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.39, ALogP 2.08, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)NCc3ccccc3Cl)cc1CO2
InChIKey: QDDLFZJPJYYAPO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.87, ALogP 5.2, HBA 3, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NC3CCCC3)cc21)Nc1ccc(F)cc1
InChIKey: XLPWPOGKPSNGAV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 504.52, ALogP 3.25, HBA 7, HBD 2, PSA 115.34, QED 0.4
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIKey: OCGWVNBBWPTEOM-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 301.35, ALogP 3.84, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Brc1ccccc1-c1nnc(CSc2nnnn2-c2ccccc2)o1
InChIKey: FZTYZXJTCPYTRO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.28, ALogP 3.77, HBA 8, HBD 0, PSA 82.52, QED 0.46
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)NCC(=O)OCc1ccccc1
InChIKey: DRUXYYPRVRDRBR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 335.76, ALogP 2.88, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(CC(O)c2c[nH]c3ccccc23)CC1
InChIKey: CZYNDGAOEOBFSN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 1.98, HBA 4, HBD 2, PSA 68.8, QED 0.9
Compound (SMILES): Cc1ccnc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: UTOCLGWSZSUBCR-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 400.27, ALogP 5.2, HBA 3, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): C=CCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PPBAOLRCQUUVAV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 289.34, ALogP 0.22, HBA 7, HBD 0, PSA 65.06, QED 0.76
Compound (SMILES): COc1cccc(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c1
InChIKey: UOAXMHOMRAINPN-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.79, ALogP 1.27, HBA 5, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCCC2)cc1
InChIKey: KLGXCNQNMPCUOF-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 338.47, ALogP 2.32, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCOC(=O)CC(Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccccc1Cl
InChIKey: KZBGGLZPIXJGLN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.97, ALogP 2.3, HBA 10, HBD 1, PSA 101.94, QED 0.57
Compound (SMILES): CCCn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21
InChIKey: WKYCPLOBUNGCQW-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 320.35, ALogP 3.84, HBA 5, HBD 1, PSA 72.95, QED 0.62
Compound (SMILES): O=S(=O)(Cc1ccccc1)Cc1cnc(Cl)s1
InChIKey: PPCDZIRJJBVTIF-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 287.79, ALogP 2.91, HBA 4, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): CN1C(=O)C(O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21
InChIKey: ZZSCBMLJMLQWBJ-AATRIKPKSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 376.21, ALogP 2.88, HBA 4, HBD 1, PSA 70.75, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)CSc2n[nH]c(N)n2)cc1
InChIKey: YABBGJDEIXTVNV-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 44670 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.41, ALogP 0.88, HBA 6, HBD 3, PSA 117, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCCC3)CC2)cc1
InChIKey: QSWQUWQHNQGTJC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.54, ALogP 2.79, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCCc2ccccc21
InChIKey: VRBFMGLGLISVTD-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9H2X9
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.43, ALogP 2.15, HBA 7, HBD 0, PSA 85.91, QED 0.51
Compound (SMILES): Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCOCC1
InChIKey: IZHDCOBKHACNPP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.47, ALogP 0.76, HBA 7, HBD 0, PSA 98.57, QED 0.77
Compound (SMILES): COc1ccc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc1O
InChIKey: AWVYJNXLDXXMLX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.48, ALogP 5.04, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): CC(N=C(S)NCCc1ccccc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIKey: ANWUINNDMYCNDD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.73, ALogP 5.11, HBA 4, HBD 2, PSA 30.87, QED 0.25
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-GDNBJRDFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1cc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)cc1C
InChIKey: MHWMLMXIPUVNJB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.51, ALogP 2.35, HBA 4, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CCc2nc3ccccc3nc2O)cc1C
InChIKey: ANVHSEUPFGBORW-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 364.4, ALogP 3.31, HBA 6, HBD 1, PSA 89.38, QED 0.53
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3c(=O)s2)cc1C
InChIKey: SVELJKVKSCTKGB-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 282.37, ALogP 4.02, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccc3)c(=O)[nH]c2c1
InChIKey: DKPHTOFIEPUZPL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.47, ALogP 2.35, HBA 6, HBD 2, PSA 110.26, QED 0.41
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(F)c1
InChIKey: NLIARHRQDWGSRK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.3, ALogP 2.45, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)ccc12
InChIKey: PASZMXVZZQQSNN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.31, ALogP 1.34, HBA 5, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GTWBRKGVDSGPPK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.31, ALogP 2.95, HBA 5, HBD 0, PSA 86.51, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1OC
InChIKey: ILDQMFDXNYNCKD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.49, ALogP 3.98, HBA 6, HBD 1, PSA 89.99, QED 0.56
Compound (SMILES): CC(=O)N(CCC1(c2ccc(C)cc2)CCOC(C(C)C)C1)Cc1ccco1
InChIKey: QZAKTTPJCPDBEO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.53, ALogP 5.1, HBA 3, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(F)cc2)n1Cc1ccco1
InChIKey: JPHMJMCBMUYUOS-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 313.33, ALogP 3.95, HBA 3, HBD 1, PSA 55.37, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccc(Cl)cc1
InChIKey: YITGQBUARUGEIR-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 339.18, ALogP 3.48, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): COc1ccccc1-n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: MAXKXFCAXVTFOH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.44, ALogP 3.83, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: YMUWJLDFHMNQSE-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 487.51, ALogP 4.49, HBA 6, HBD 2, PSA 98.36, QED 0.56
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCn2cnc3ccccc32)c1
InChIKey: KSKVYULUSQWCAH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.31, ALogP 3.33, HBA 5, HBD 0, PSA 70.19, QED 0.53
Compound (SMILES): CN1C(=O)CC(c2ccco2)Sc2ccccc21
InChIKey: OSLLXINIFCNXJW-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 259.33, ALogP 3.48, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): Cc1cc(NC2CCCCC2)n2c(n1)nc1ccccc12
InChIKey: LLVIDYFOIYACAK-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 280.38, ALogP 3.94, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): CCN1C(=S)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: CXFHNGQUKAQGTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.39, ALogP 2.38, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): N#Cc1c(O)nc(SCc2ccc(F)cc2)nc1-c1ccco1
InChIKey: DXRLBFPEYLCEPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 327.34, ALogP 3.75, HBA 6, HBD 1, PSA 82.94, QED 0.58
Compound (SMILES): O=C1OCCC1Sc1nc2cc(Cl)ccc2s1
InChIKey: ZQIWAOVZVKUHEB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.78, ALogP 3.36, HBA 5, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccccc31)N1C(=N2)Sc2ccccc21
InChIKey: UYESYBCZQZJRPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.51, ALogP 4.99, HBA 6, HBD 1, PSA 62.52, QED 0.46
Compound (SMILES): CC(=O)Nc1ccccc1NC(=O)c1ccc(C)cc1C
InChIKey: RSZMILUUXRIDJO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.34, ALogP 3.51, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1nc(-c3cccnc3)n[nH]1)C2=O
InChIKey: BCKMLLFEKQRFIU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.28, ALogP 1.37, HBA 6, HBD 2, PSA 129.14, QED 0.69
Compound (SMILES): Cn1c(S)nnc1CSCc1ccccc1Cl
InChIKey: FBNAYHILWLLBAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.82, ALogP 3.19, HBA 5, HBD 1, PSA 30.71, QED 0.88
Compound (SMILES): Cc1cc(NC(=O)C2CCCN2C(=O)Nc2cccc(Cl)c2)ccc1-n1cnnn1
InChIKey: VXSYWWKSCZIIIO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.88, ALogP 3.26, HBA 6, HBD 2, PSA 105.04, QED 0.67
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccccc2O)c1
InChIKey: ZMYDEGOUPGVISV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.5, ALogP 2.85, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)o1
InChIKey: NICRJXXZPLAFMD-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 374.34, ALogP 2.75, HBA 5, HBD 3, PSA 91.57, QED 0.72
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccccc1Cl
InChIKey: BVJHTDLNUVBJHN-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 379.89, ALogP 4.6, HBA 4, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: QWNOQAWEROHNNQ-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 275.31, ALogP 3.7, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): C=CCNC(S)=NNC(=O)c1ccc(OC(C)C)cc1
InChIKey: JFYBHPBGAMLXFO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.39, ALogP 2.18, HBA 3, HBD 3, PSA 62.72, QED 0.25
Compound (SMILES): CC(=O)N1c2ccc3ccccc3c2C(C)CC12CCCCC2
InChIKey: KASKHZWLFXRWLY-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 307.44, ALogP 5.4, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1
InChIKey: JGUHPSSPZBYNHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.56, ALogP 1.3, HBA 6, HBD 2, PSA 90.44, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1C(=O)CSC1=O
InChIKey: VUWULSVGTVHGNX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.31, ALogP 1.11, HBA 6, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)c1
InChIKey: IKVLCBGJWXREFA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.46, ALogP 1.42, HBA 10, HBD 1, PSA 115.13, QED 0.61
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: GNFFMWVVJSSUKO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.58, ALogP 5.19, HBA 3, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): CSc1ncccc1C(=O)NC1CCCCCCC1
InChIKey: FSQBSBRJDGKUQC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.42, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cccc(F)c2)cc1
InChIKey: AFTSWQRMHHRCSV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.44, ALogP 2.65, HBA 6, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): COc1ccc(CCN2C(=O)N(c3ccc(F)cc3)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: XAAXHLLRKFYUPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.52, ALogP 4.25, HBA 5, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1
InChIKey: CIHNYQZDAMMACD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.56, ALogP 2.43, HBA 8, HBD 1, PSA 88.83, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(N)on2)cc1
InChIKey: APWSTGHORLJQPY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 174.2, ALogP 2.23, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): CCCCCC(=O)Nc1ccc(-c2csc(C)n2)cc1
InChIKey: IXZFOADAPGZZFE-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 288.42, ALogP 4.64, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C)CC2)cc1Cl
InChIKey: ULZZKPPZSLTKTI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.88, ALogP 0.74, HBA 5, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1
InChIKey: KOVJTCLWSVKXMK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 445.5, ALogP 1.86, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(CN2CCCCCC2)CC1
InChIKey: OLOLFHPPPUOZJX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.46, ALogP 4.83, HBA 2, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Oc1ccccc1C1NN=C(c2ccccc2)S1
InChIKey: GNWIRYWGLDZKRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.33, ALogP 3.09, HBA 4, HBD 2, PSA 44.62, QED 0.87
Compound (SMILES): CCOC(=O)CCn1nc(-c2ccccc2)cc1N
InChIKey: PVQNWGUHYUVCQK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.31, ALogP 2.09, HBA 5, HBD 1, PSA 70.14, QED 0.83
Compound (SMILES): Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(O)nc2c1C
InChIKey: OXRNAMYBKLFIET-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 458.57, ALogP 3.14, HBA 8, HBD 2, PSA 116.51, QED 0.44
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCc1ccccc1
InChIKey: BJMFNBBNXMQGNV-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 388.49, ALogP 2.21, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCc1nnc(NC(=O)c2nc3nccc(C)n3n2)s1
InChIKey: PKZSUDAGKMLSLW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.32, ALogP 1.1, HBA 8, HBD 1, PSA 97.96, QED 0.77
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIKey: WAVRSTSJFQXJRZ-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 488.99, ALogP 4.18, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)N(Cc1nc(-c3cccc(Cl)c3)oc1C)C(=O)C1CCCN21
InChIKey: PHVNNHBJHLPOII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.91, ALogP 4.61, HBA 6, HBD 0, PSA 75.88, QED 0.54
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: XWMWDKRVYMYULA-NTEUORMPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.54, ALogP 4.72, HBA 6, HBD 1, PSA 90.93, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1
InChIKey: LAWVAFWJQAOKNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.4, ALogP 3.47, HBA 6, HBD 1, PSA 75.42, QED 0.72
Compound (SMILES): O=C(CSc1ncnc2c1nnn2Cc1ccccc1)NC1CCCCC1
InChIKey: LUHPHSUZBJKCMY-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 382.49, ALogP 2.81, HBA 7, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C
InChIKey: GUCPTUSEBWIMEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.43, ALogP 2.14, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): CCC(=O)Nc1c(C)n[nH]c1C
InChIKey: XBPWFLWPZXEJBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 167.21, ALogP 1.38, HBA 2, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): COc1ccc(OC)c(C(C)NC=O)c1
InChIKey: CMGPNNJQRMDJRZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 209.25, ALogP 1.51, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)c1
InChIKey: IGBUFJMEZYAQMM-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 354.41, ALogP 2.48, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C
InChIKey: FHTCENNRXVNTTJ-UJDWJPCPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.48, ALogP 2.05, HBA 6, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ZLFYSBJOSYWXDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.35, ALogP 1.62, HBA 6, HBD 1, PSA 98.54, QED 0.47
Compound (SMILES): O=C(CSc1nccc(O)n1)N1CCOCC1
InChIKey: BJBZLKJJYZCGMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.3, ALogP 0.13, HBA 6, HBD 1, PSA 75.55, QED 0.61
Compound (SMILES): O=C(Oc1ccc(Cl)c2cccnc12)c1cccc([N+](=O)[O-])c1
InChIKey: HGLVVBKRUBVMGH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.71, ALogP 4.02, HBA 5, HBD 0, PSA 82.33, QED 0.31