lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIKey: GUPOHRAUFBNFBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.39, ALogP 2.93, HBA 8, HBD 1, PSA 120.38, QED 0.36
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3cc(Cl)c[nH]c-3n2)c(C)c1
InChIKey: TXPHUXAMCYZOMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.87, ALogP 4.22, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): Cc1c(NC(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIKey: VXBJAPNMJVIGGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 575.39, ALogP 5.36, HBA 7, HBD 2, PSA 85.88, QED 0.34
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: HBMGNBUJVFZDIY-PXNMLYILSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 2.66, HBA 8, HBD 3, PSA 108.33, QED 0.49
Compound (SMILES): O=C(NC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccccc1F
InChIKey: WYFDRSKZNVHBPJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.38, ALogP 3.39, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCCCCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2
InChIKey: CUDAUFWNWXEKQT-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 327.48, ALogP 3.14, HBA 5, HBD 1, PSA 55.19, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C)nc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: XRCIQLZEEYOWLR-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 395.44, ALogP 4.34, HBA 7, HBD 0, PSA 95.22, QED 0.19
Compound (SMILES): CCn1c(CNC(=O)c2ccco2)nnc1SCCOc1ccccc1
InChIKey: AOHWMAAUPMSKIM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.45, ALogP 2.99, HBA 7, HBD 1, PSA 82.18, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc32)c1C
InChIKey: UJBROCYVZHGHFP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.53, ALogP 3.47, HBA 5, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): Nc1nc(-c2ccco2)nc(N2CCCCC2)n1
InChIKey: ABCVPURJWDHKBE-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 245.29, ALogP 1.7, HBA 6, HBD 1, PSA 81.07, QED 0.87
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: DMEGQXGZEMGQJN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.46, ALogP 3, HBA 5, HBD 1, PSA 79.61, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3cc(C)ccc3O)noc1-2
InChIKey: IKMNRPWJDDKLCH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.37, ALogP 3.72, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1OC
InChIKey: STOHYNOKIIKKCY-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 388.45, ALogP 3.31, HBA 6, HBD 1, PSA 88.43, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCCCC1
InChIKey: OWILERJAJPTVIK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.73, ALogP 3.31, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)cc2)c1
InChIKey: COICAVVRBNKTHS-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 324.42, ALogP 4.79, HBA 2, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): NC(=O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: SCYCMFQAMTUOEU-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 285.28, ALogP 0.52, HBA 6, HBD 3, PSA 135.56, QED 0.38
Compound (SMILES): Cc1cc(=O)c(C(=O)Nc2cccc(N3CCCC3=O)c2)nn1-c1ccccc1F
InChIKey: WWLXQXPGDFIYID-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 406.42, ALogP 3.06, HBA 5, HBD 1, PSA 84.3, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(N)n2)cc1
InChIKey: RAYWTBJRRQFSID-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.23, ALogP 2.75, HBA 4, HBD 1, PSA 61.03, QED 0.91
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1cc2ccccc2nc1N
InChIKey: SUGVOZHONFQERG-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 298.37, ALogP 2.96, HBA 4, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): Cc1cscc1NC(=O)/C=C/C(=O)O
InChIKey: RADQFYZJCRLPDM-NSCUHMNNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.24, ALogP 1.64, HBA 3, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: YXGXQALOKIWQJN-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 563.63, ALogP 2.69, HBA 7, HBD 1, PSA 122.32, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccn2)cc1Cl
InChIKey: DOIFRJHNFYWDDU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.82, ALogP 4.55, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C1=O
InChIKey: QMAZWTLYQURWOD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 456.55, ALogP 2.95, HBA 4, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIKey: KOUNATJCCLCRBB-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 446.91, ALogP 4.38, HBA 6, HBD 2, PSA 97.64, QED 0.43
Compound (SMILES): O=C1c2ccccc2NC2=NCCCCN12
InChIKey: VXLQEGSDBDDJQH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.26, ALogP 1.7, HBA 3, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): C/C(NNc1cccc2ccccc12)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: OHPPWTKRWIMIQB-HMMYKYKNSA-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 400.44, ALogP 3.31, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: GIFLEIDPRQEQSW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.57, ALogP 3.5, HBA 6, HBD 1, PSA 93.53, QED 0.59
Compound (SMILES): O=C1CC(C(=O)N2CCOCC2)C2(CCCC2)O1
InChIKey: BSMSJPYELGCJTJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.3, ALogP 0.72, HBA 4, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2ccccc21
InChIKey: ZUPYFTSQVCHUGU-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. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.45, ALogP 2.38, HBA 7, HBD 1, PSA 110.03, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1OC
InChIKey: KPSPMSWGXDYICE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 445.52, ALogP 0.78, HBA 9, HBD 0, PSA 117.03, QED 0.64
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O
InChIKey: LYAZTRZXDDQDDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.47, ALogP 1.81, HBA 7, HBD 1, PSA 90.33, QED 0.66
Compound (SMILES): CN(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: LSVNVLOIUFOODK-VQHVLOKHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.33, ALogP 3.33, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: HSJJWMKKIMXXCA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.47, ALogP 3.91, HBA 6, HBD 0, PSA 62.47, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)no1
InChIKey: YJDOMGRTRIHFNJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 374.38, ALogP 2.61, HBA 9, HBD 1, PSA 112.51, QED 0.67
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: XSESBBYOJHOQGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.48, ALogP 2.78, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIKey: DVQRSEUSBRPBMR-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.51, ALogP 2.64, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): O=C1N(Cc2ccccc2)c2ccccc2C12NNc1ccccc1O2
InChIKey: JOMQEKIENWKNHV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 343.39, ALogP 3.4, HBA 4, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: MEAHBJZHTOKGMH-OUKQBFOZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.33, ALogP 4.23, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1ccc(Cc2nnc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)[nH]2)cc1
InChIKey: VNXQRDLYOJREOX-OKILXGFUSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.86, HBA 5, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: RYLFOEMRTJXTKH-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 319.74, ALogP 3.01, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(CCN1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: DJXZMJWCDITTEO-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 261.32, ALogP 2.47, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C1C2CCCN2C(=S)N1C1CCCCC1
InChIKey: RDWNNSDJKHVPQK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 238.36, ALogP 1.91, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccs1
InChIKey: ZHAAIURCQLUGPE-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 336.44, ALogP 5.28, HBA 4, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc(OCC2CN=C(S)O2)c1
InChIKey: AIFMZFWIIGAWMP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.27, ALogP 2.77, HBA 3, HBD 1, PSA 30.82, QED 0.86
Compound (SMILES): Cc1ccc(-c2cc(N)n(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: YRVDLDWFFFYRBI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.79, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIKey: BCMDZFJAAJETHG-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 393.4, ALogP 3.37, HBA 6, HBD 1, PSA 103.47, QED 0.51
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: TWGNXGIFIDCKFJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.44, ALogP 0.89, HBA 9, HBD 2, PSA 111.15, QED 0.63
Compound (SMILES): CC(NC(=O)c1ccco1)C1COc2ccccc2O1
InChIKey: GDXXUPPHMCVVDV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.29, ALogP 2.24, HBA 4, HBD 1, PSA 60.7, QED 0.93
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: BSMIMDABUFQVKD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.52, ALogP 5.8, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: IVLGTXPTFHMJHW-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 400.46, ALogP 2.58, HBA 5, HBD 1, PSA 99.55, QED 0.52
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1
InChIKey: HXWKMPFHFZLSFM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 361.85, ALogP 2.31, HBA 5, HBD 0, PSA 72.91, QED 0.75
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)o1
InChIKey: DLGWQGSDXLFCCX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.42, ALogP 3.71, HBA 8, HBD 0, PSA 87.47, QED 0.28
Compound (SMILES): Cc1cc(OCCn2nc(C(=O)O)c3ccccc3c2=O)ccc1C(C)C
InChIKey: APKCVVVMNGSCSS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.42, ALogP 3.61, HBA 5, HBD 1, PSA 81.42, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(O)c4ccccc4n3)nc2c1
InChIKey: JVWGVKRJNUKBAT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.39, ALogP 3.81, HBA 5, HBD 2, PSA 74.69, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: FNSCRFKZVJIXPY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.37, ALogP 3.75, HBA 6, HBD 1, PSA 118.62, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(Cn2cc(Br)cn2)cc1
InChIKey: QTBVGKIBHLMZHL-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 374.21, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: XJYDWKVNQIJCJV-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 410.54, ALogP 3.28, HBA 6, HBD 1, PSA 53.5, QED 0.63
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: PKDHLNHJZCXQST-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.27, ALogP 2.07, HBA 6, HBD 3, PSA 122.6, QED 0.36
Compound (SMILES): O=C(O)CC1NC(=O)N(c2ccccc2)C1=O
InChIKey: YITSTEXIMAEZDR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 234.21, ALogP 0.59, HBA 3, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2ccncc2)cc1
InChIKey: MNHKUCBXXMFQDM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.22, ALogP 2.58, HBA 3, HBD 0, PSA 56.03, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIKey: CDZBDCMVCMEDST-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.95, ALogP 4.23, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCC(C)c1ccc(OCC(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: XGZGPMCYCCQYSC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 3.8, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1C
InChIKey: NUWDOBHDAOIZDT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 243.35, ALogP 3.99, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3cccs3)c(O)nc2cc1C
InChIKey: UGPXTGBCBIMAAQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.42, ALogP 3.59, HBA 4, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: PKHGYKLZBDFCHO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.9, ALogP 3.12, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): N#Cc1ccccc1NC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIKey: MDGFYTZUQBTDIG-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 454.53, ALogP 2.57, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)C(NC(C)=O)C(=O)Nc2ccc(OC)cc2)cc1
InChIKey: PDSSRGHXVPCPJN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.42, ALogP 1.46, HBA 5, HBD 3, PSA 105.76, QED 0.6
Compound (SMILES): COCCCN=C(S)N(CCCN(C)C)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: KUHYQEHRNBZSMQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.59, ALogP 2.79, HBA 7, HBD 2, PSA 79.65, QED 0.25
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIKey: KYKABGCGXVKYCS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.41, ALogP 4.25, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): C/C(NC(=O)c1ccccc1)=C1/C(=O)CC2C1C2(C)C
InChIKey: AEGPEQPADQUZBA-GXDHUFHOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.34, ALogP 2.94, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2Cl)CC1
InChIKey: AQKKNGZUKBPKQO-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 426.7, ALogP 3.62, HBA 4, HBD 1, PSA 65.79, QED 0.81
Compound (SMILES): COc1cccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2cccs2)c1
InChIKey: KSTNRSAECYEGIQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.64, ALogP 5.08, HBA 4, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)COc2nsnc2N2CCCCC2)cc1
InChIKey: KMNGEMVKHFGRQX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.46, ALogP 2.94, HBA 7, HBD 1, PSA 76.58, QED 0.82
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccc1
InChIKey: GITJZXYOMRZZKK-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 268.32, ALogP 1.86, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCCCC1
InChIKey: RXSJOLXGIDFDQP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.39, ALogP 2.57, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCC(c2ccccc2)C1
InChIKey: VWNPOALPYPUBDG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.36, ALogP 3.44, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCOCC4)ncnc32)c1
InChIKey: MSVZBRIGZKVLLO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.35, ALogP 1.96, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): Cc1cccnc1N=C(S)NCc1ccco1
InChIKey: YMNXBZJVOSEXJN-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 247.32, ALogP 2.69, HBA 3, HBD 2, PSA 50.42, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccs1
InChIKey: GHGULWMGPZJWNQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.57, ALogP 5.67, HBA 8, HBD 1, PSA 82.18, QED 0.31
Compound (SMILES): CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n1
InChIKey: MGDXCWDVMDBBNO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.64, ALogP 3.11, HBA 8, HBD 1, PSA 127.15, QED 0.5
Compound (SMILES): Cc1cccc(CSCc2ccc(C(=O)NC3CCCC3)o2)c1
InChIKey: NGYSVKVEVYBAGN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.47, ALogP 4.69, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): NNc1nc(C(F)(F)F)nc2ccccc12
InChIKey: OBZZCRXGECYMPR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.18, ALogP 1.93, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): CCOCc1nc(S)nc(O)c1Cc1ccc(OCC(C)C)cc1
InChIKey: NYFMKODFZHUVRW-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 348.47, ALogP 3.63, HBA 6, HBD 2, PSA 64.47, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: HSEWVYOURPNJRJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 361.79, ALogP 3.27, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): COCCCn1c(Cc2csc(Nc3ccc(F)cc3)n2)nnc1SCC(N)=O
InChIKey: OFCDIZYCKYKPJA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.54, ALogP 2.82, HBA 9, HBD 2, PSA 107.95, QED 0.35
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: BNMHJZWAUVVEJF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 1.61, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c1
InChIKey: COPJTIMPDNPNAS-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 361.49, ALogP 3.69, HBA 3, HBD 0, PSA 28.48, QED 0.71