lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)cc1
InChIKey: MJOMBSJAEKJEFA-JTAQYXEDSA-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 391.47, ALogP 2.81, HBA 5, HBD 0, PSA 62.74, QED 0.75
Compound (SMILES): O=C(CCc1nnc(CCC2CCCCC2)o1)NCCc1cccnc1
InChIKey: NGSGKWDGMRAJSG-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 356.47, ALogP 3.27, HBA 5, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): C=CCNc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIKey: ONIXBDRIXFCFEY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.25, ALogP 3.16, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): O=C(CN1C(=O)CSC1=O)c1ccccc1
InChIKey: QQNMJMDYFPPGTE-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 235.26, ALogP 1.56, HBA 4, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1
InChIKey: DWVMBZMRKHNRCG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.96, ALogP 4.23, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): COCCN(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)ccn1
InChIKey: GHZHJDMOGNTQHY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 406.48, ALogP 0.88, HBA 6, HBD 2, PSA 109.86, QED 0.56
Compound (SMILES): Cc1cc(C(=O)Oc2cccc(C(F)(F)F)c2)n(C(C)(C)C)n1
InChIKey: UAPKFTVLXIWEHY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.32, ALogP 4.18, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1)C(c1ccc(Cl)cc1)c1nnnn1C(C)(C)C
InChIKey: LLZBBUSYDDCIHI-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 383.93, ALogP 4.69, HBA 5, HBD 0, PSA 46.84, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2ccc(Cl)cc2)cc1C
InChIKey: FQPZHNIVEYLMMZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 453.92, ALogP 6.25, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CCN(C(N)=S)c1ccccc1
InChIKey: XVNPNGPNQJUMSL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 180.28, ALogP 1.76, HBA 1, HBD 1, PSA 29.26, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(-n3cnnn3)c2)cc1
InChIKey: WVMOPBNEMSJXMH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.33, ALogP 1.9, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc3c(=O)n4nc(Nc5cc(C)ccc5C)sc4nc3c2)CC1
InChIKey: VUPAAZHXPXDFFX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.6, ALogP 4.08, HBA 9, HBD 1, PSA 105.9, QED 0.41
Compound (SMILES): O=C(O)c1ccc2c(=O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2c1
InChIKey: ZFGUEYVCACVOCW-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 350.76, ALogP 3.54, HBA 4, HBD 2, PSA 75.09, QED 0.69
Compound (SMILES): COc1cccc(CC(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: FOBBCJJJRMLXBO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.31, ALogP 2.75, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1ccccn1
InChIKey: UKEQQUYLXANNTR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.78, ALogP 3.9, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIKey: LTFHXBCPBOVFTF-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 496.59, ALogP 3.92, HBA 8, HBD 2, PSA 101.8, QED 0.25
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCCN2CCCC2=O)C1
InChIKey: OLDDXAFZLJWRBP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 394.52, ALogP 3.4, HBA 4, HBD 1, PSA 67.23, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)c([N+](=O)[O-])c1
InChIKey: YVSLGWKHGUBBCV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.22, ALogP 2.45, HBA 5, HBD 1, PSA 94.61, QED 0.67
Compound (SMILES): CN(C)c1cc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.[Cl-]
InChIKey: PQHZTWHWVVXDQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.77, ALogP 2.24, HBA 4, HBD 1, PSA 79.36, QED 0.52
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1
InChIKey: MSFSLAHBIVVXFC-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 339.8, ALogP 3.55, HBA 5, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccc2)n1N
InChIKey: SUUDAEZKQXGNTC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.48, ALogP 2.36, HBA 8, HBD 3, PSA 124.16, QED 0.4
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: RDWZKCANUFCXOP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.35, ALogP -0.48, HBA 5, HBD 2, PSA 113.01, QED 0.75
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIKey: BDZRGNXDZGNKAI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.44, ALogP 2.61, HBA 4, HBD 1, PSA 40.63, QED 0.87
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cc(C)[nH]n2)nc2ccsc2c1=O
InChIKey: FQTINIQTRUAUNA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.5, ALogP 3.02, HBA 7, HBD 2, PSA 92.67, QED 0.49
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(NC(C)(C)C)SC2)c1C
InChIKey: IIZDLICLSWQVBJ-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 322.48, ALogP 2.95, HBA 6, HBD 1, PSA 50.91, QED 0.93
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1CC1
InChIKey: MKGXSUZAVNEATI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 196.64, ALogP 2.08, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n(-c2ccc(CC(=O)NCc3ccccc3)cc2)c(=O)c2sccc21
InChIKey: CCBKZJGDCROXJV-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 504.61, ALogP 2.94, HBA 7, HBD 1, PSA 93.41, QED 0.38
Compound (SMILES): COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccco3)=C2)c1
InChIKey: OVITYIWQOOSUFY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 405.43, ALogP 1.48, HBA 6, HBD 1, PSA 110.44, QED 0.78
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)NC1CCCCC1
InChIKey: CEBBFUNTLVTBOE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.44, ALogP 4.02, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NC2CC2)c(C)[nH]1
InChIKey: COIHLOLDPOGTGE-IZZDOVSWSA-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 229.28, ALogP 1.82, HBA 2, HBD 2, PSA 68.68, QED 0.61
Compound (SMILES): N#Cc1nc(-c2ccccc2)oc1NCCN1CCCCC1
InChIKey: OGRPFJXLDRMBBN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.37, ALogP 3.11, HBA 5, HBD 1, PSA 65.09, QED 0.92
Compound (SMILES): CC(NC(=O)C(=O)NCCC1=CCCCC1)c1ccccc1
InChIKey: OPBNUTWSUYEWJK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.87, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): N=C(NC(=S)Nc1ccccc1)c1ccccc1
InChIKey: JQJKZTLMEWDQEM-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 255.35, ALogP 3, HBA 2, HBD 3, PSA 47.91, QED 0.44
Compound (SMILES): CC(C)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: MUJSYQROERPHLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.79, ALogP 4.39, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SC3CCOC3=O)n2Cc2ccccc2)cc1
InChIKey: WJOFULYISXFZAC-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 407.54, ALogP 4.7, HBA 6, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): O=C(O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIKey: GRHRIKLVUZIDHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.7, ALogP 2.9, HBA 5, HBD 3, PSA 146.84, QED 0.55
Compound (SMILES): CCOCCCNC(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIKey: GHZVLZSZQFNZBN-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 338.79, ALogP 2.6, HBA 3, HBD 3, PSA 91.42, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCN3CCOCC3)n2)cc1OC
InChIKey: WMUPHVHGJMIJAI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.52, ALogP 2.72, HBA 8, HBD 1, PSA 85.81, QED 0.43
Compound (SMILES): CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1
InChIKey: PFIIIJQSOZINKZ-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 273.21, ALogP 1.55, HBA 4, HBD 1, PSA 65.79, QED 0.84
Compound (SMILES): Cc1cccc(C2NC(c3cccc(C)c3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])c1
InChIKey: OGCYJIVSWQMNJB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.45, ALogP 4.01, HBA 5, HBD 1, PSA 98.31, QED 0.64
Compound (SMILES): CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccc(Cl)cc1
InChIKey: FPEFFNKLKIARSM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.74, ALogP 6.27, HBA 3, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): O=C(CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1
InChIKey: POSKDHUGAAPULA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 385.42, ALogP 3.05, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(-c2nnc(SC(C)C(=O)O)n2C)cc1
InChIKey: YMFZHHDVDGPLCK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.47, ALogP 3.61, HBA 6, HBD 2, PSA 97.11, QED 0.62
Compound (SMILES): CC(Cc1ccccc1)NC(=O)/C=C/C(=O)O
InChIKey: PBKAUTSUBNRJGW-BQYQJAHWSA-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 233.27, ALogP 1.37, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CCSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(O)CCCC2=N1
InChIKey: YCGFVJBRZXLTQY-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 344.87, ALogP 5.36, HBA 4, HBD 1, PSA 56.38, QED 0.8
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(-c2ccc(O)nn2)s1
InChIKey: YABJARMBUWEXBU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 2.79, HBA 7, HBD 2, PSA 112.49, QED 0.62
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: LDUQZZABQRBPPN-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 419.41, ALogP 3.07, HBA 7, HBD 1, PSA 89.77, QED 0.7
Compound (SMILES): Cl.O=C(CCN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1
InChIKey: JCLPXVJZHRFTNI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.28, ALogP 3.98, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(Cc1nc2ccccc2[nH]1)c1ccc(Br)cc1
InChIKey: YHPOVKCXHPJISA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.17, ALogP 3.75, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): O=C1CC(c2ccc(Br)cc2)NC(c2ccc(Br)cc2)C1c1ccccc1
InChIKey: GWXVHIWWZSJFAP-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 485.22, ALogP 6.34, HBA 2, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): CSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BZVPKCQCSGXVIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.3, ALogP 0.06, HBA 7, HBD 0, PSA 69.78, QED 0.53
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2Cl)c2c1CC(C)(C)O2
InChIKey: QZPHHVQHIHSOTN-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 351.86, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OC)cc1
InChIKey: XHSRHVFYURBSSF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 456.52, ALogP 2.87, HBA 9, HBD 1, PSA 104.57, QED 0.37
Compound (SMILES): Cc1ccc(NC(=S)c2nc3ccccc3[nH]2)cc1
InChIKey: XQXSJGSOJBEPOM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 267.36, ALogP 3.66, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(O)=C2C1c1ccc2c(c1)OCO2
InChIKey: GYQHBFWUZXAGAG-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 432.48, ALogP 4.87, HBA 6, HBD 2, PSA 89.38, QED 0.72
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: XBWNNMKIBWKABJ-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 394.79, ALogP 2.9, HBA 5, HBD 2, PSA 104.58, QED 0.55
Compound (SMILES): Cc1ccc(SCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: CUTARBNEDWEWAS-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 334.44, ALogP 4.93, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)nc1N
InChIKey: PEJSJBWYFBHJLY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.29, ALogP 2.21, HBA 5, HBD 1, PSA 78.1, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCCCC2)cc1
InChIKey: WPIJOUCECKZQNC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 1.21, HBA 6, HBD 1, PSA 113.09, QED 0.66
Compound (SMILES): COc1ccc2oc(=O)c(-c3nc4ccccc4o3)cc2c1
InChIKey: SWJHDCRRCWPBSX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.28, ALogP 3.61, HBA 5, HBD 0, PSA 65.47, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)SCCO1
InChIKey: UBESHUFMTAWWMX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.53, ALogP 3.72, HBA 5, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): N#Cc1c(NC(=O)CSc2ccccn2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: LAHJKQTXYMVQBC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.49, ALogP 5.61, HBA 5, HBD 1, PSA 78.92, QED 0.42
Compound (SMILES): COc1ccc(Nc2nc(C)nc3sc4c(c23)CCC4)cc1O
InChIKey: HHGGLHHWJITQJW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.41, ALogP 3.95, HBA 6, HBD 2, PSA 67.27, QED 0.76
Compound (SMILES): Cc1ccc(-c2nn(CCC(=O)NCC3CCCO3)c(=O)c3ccccc23)cc1
InChIKey: OMDAOOXZMLRSRV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.47, ALogP 3.06, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3nc2c1
InChIKey: HMVMIYZPGBNYIM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.78, ALogP 3.43, HBA 8, HBD 1, PSA 126.17, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1OC
InChIKey: RYPGUWCVCAEELX-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 315.35, ALogP 1.9, HBA 7, HBD 0, PSA 77.14, QED 0.81
Compound (SMILES): COc1cccc(C(=O)NCCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1
InChIKey: BDOBBVQFBBDHDZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 374.4, ALogP -0.47, HBA 7, HBD 2, PSA 111.43, QED 0.68
Compound (SMILES): CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIKey: QYDFKWAKGMDHJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.48, ALogP 1.52, HBA 5, HBD 3, PSA 125.04, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
InChIKey: VKPLBOPLYIVTRL-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 363.35, ALogP 1.52, HBA 9, HBD 1, PSA 126.65, QED 0.68
Compound (SMILES): Cc1cc(C)nc(SCCc2ccncc2)n1.Cl
InChIKey: DRAWSMWMMDIGDB-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 245.35, ALogP 2.82, HBA 4, HBD 0, PSA 38.67, QED 0.61
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1N
InChIKey: NKIGIGCNWGDNIW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.36, ALogP 1.55, HBA 6, HBD 3, PSA 111.85, QED 0.62
Compound (SMILES): CCOc1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1
InChIKey: KKGXJJBPBNOTJY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.41, ALogP 2.71, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): S=C(NC1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: UVQCQOPOPPTVMI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 263.36, ALogP 3.01, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: FXQJOSXIXMMUCG-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 486.55, ALogP 5.47, HBA 7, HBD 1, PSA 97.6, QED 0.29
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: AGVVWRLITSDYFI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 426.5, ALogP 3.75, HBA 8, HBD 2, PSA 114.94, QED 0.55
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIKey: WQLGCOAMCHEZFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.43, ALogP 0.94, HBA 6, HBD 2, PSA 118.64, QED 0.69
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2ncc[nH]2)C1
InChIKey: SZJGJDCYJAXUEA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 345.45, ALogP 3.76, HBA 3, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): Br.CCCC1CC(C)(C(=O)CSc2n[nH]c(-c3ccccc3)n2)OC1=O
InChIKey: PDOFLAPZSOHCIW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.45, ALogP 3.25, HBA 6, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S+]([O-])c1ccccc1
InChIKey: OZTLQJDFFQOGRJ-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 394.88, ALogP 5.63, HBA 3, HBD 0, PSA 53.27, QED 0.33
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1
InChIKey: TWWKAOCQWCMJJN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.55, ALogP 2.59, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): COc1ccc(C(c2nnnn2C2CCCC2)N2CCC(C(N)=O)CC2)c(OC)c1
InChIKey: QQZZDZQSIIKNBJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 414.51, ALogP 2.09, HBA 8, HBD 1, PSA 108.39, QED 0.74
Compound (SMILES): Oc1ccc(-c2[nH]ncc2-c2cccc3cccnc23)c(O)c1
InChIKey: RNARQCIJGRDWAK-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 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): CCC(NC(=O)c1cc(COc2ccc(OC)cc2Cl)on1)c1ccncc1
InChIKey: KDQMFSDVMIZRLG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.85, ALogP 4.19, HBA 6, HBD 1, PSA 86.48, QED 0.61
Compound (SMILES): Cc1cc(C(F)(F)F)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: WKKAWONCQZYQPM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.72, ALogP 4.69, HBA 3, HBD 0, PSA 30.19, QED 0.65