lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCC(C)N1C(=O)Cc1ccccc1
InChIKey: MLILZFACFPQHDN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.34, ALogP 3.02, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSc1nnc(S)s1
InChIKey: IGJJUVLIDRTLRU-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 323.42, ALogP 2.22, HBA 7, HBD 1, PSA 63.16, QED 0.53
Compound (SMILES): CCCc1cc(NCCCO)n2c(nc3ccccc32)c1C#N
InChIKey: YFHVDYNBDHVPKX-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 308.39, ALogP 3.11, HBA 5, HBD 2, PSA 73.35, QED 0.69
Compound (SMILES): CN(C)C(=O)CN1CCN(C(=O)CCl)CC1.Cl
InChIKey: MJBBOCPKHBGVAW-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 247.73, ALogP -0.54, HBA 3, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(C2CCCC(C)C2)CC1
InChIKey: MEPQVZPPPLLVQK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.44, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): COc1ccc(-c2csc(N3CCC(C(N)=O)(N4CCCCC4)CC3)n2)cc1
InChIKey: COYZMNJFOMDCAR-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 400.55, ALogP 3.13, HBA 6, HBD 1, PSA 71.69, QED 0.83
Compound (SMILES): CC(C)c1ccc(CNNC(=O)c2ccccc2)cc1
InChIKey: PILWWDJNSZVFQK-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 268.36, ALogP 3.24, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C2(NC(=O)c1ccccc1)C(F)(F)F
InChIKey: PJRCUSDRZUFIFT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.43, ALogP 4.55, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): O=C(NCc1ccco1)Nc1cccs1
InChIKey: PGHYAUFYCRDFJS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.27, ALogP 2.66, HBA 3, HBD 2, PSA 54.27, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(CN2CCOCC2)cc1
InChIKey: KGFHJSQGGGENNY-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 310.4, ALogP 2.45, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1
InChIKey: UPLUVROGBHSYKI-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 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1
InChIKey: RXBLQAYKROWDQL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.32, ALogP 4.53, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)NC1CC1
InChIKey: SWQQSZCMNZAGMS-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 394.34, ALogP 1.81, HBA 7, HBD 1, PSA 132.68, QED 0.4
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(Cl)cc1)c1c(C)n[nH]c1O
InChIKey: LXJYWAVEMQWCNP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.76, ALogP 2.99, HBA 4, HBD 4, PSA 97.82, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCC(=O)c3ccccc32)cc1
InChIKey: CKKANPMDHKFVSC-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 414.53, ALogP 3.73, HBA 4, HBD 0, PSA 74.76, QED 0.69
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: WIEMSENMVRRXLR-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4223.95 nM (pChEMBL 5.374000072479248)
Descriptors: MW 538.07, ALogP 4.55, HBA 5, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): Cc1ccc2nc(NNC(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIKey: QYNNQUSNNYFZQC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 341.39, ALogP 3.13, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): CCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1ccncc1
InChIKey: VEGVBOYYMJOBQZ-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 351.41, ALogP 3.4, HBA 5, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): CCCCC(=O)c1c(C)cc(C)nc1O
InChIKey: CDMINUMLDWBDST-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 207.27, ALogP 2.78, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): Cc1cc(S)c2cccc(C)c2n1
InChIKey: FIEMUQAFRGRNQT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 189.28, ALogP 3.14, HBA 2, HBD 1, PSA 12.89, QED 0.63
Compound (SMILES): C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(C)c(C)c2c1=O
InChIKey: GDJZMGXJOYUQMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.55, ALogP 3.62, HBA 9, HBD 0, PSA 69.26, QED 0.28
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1Cc1cc(=O)n2ccsc2n1
InChIKey: WVPHNVSWXAJWAV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.39, ALogP 1.51, HBA 6, HBD 1, PSA 83.78, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCc1ccccc1Cl
InChIKey: JMEMOYPHHZVXAR-FMIVXFBMSA-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 430.91, ALogP 3.74, HBA 4, HBD 2, PSA 88.41, QED 0.53
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2ccc(C)o2)C1=O
InChIKey: WWYFUGXRLQKAHQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.51, ALogP 4.02, HBA 5, HBD 0, PSA 75.88, QED 0.56
Compound (SMILES): C=CCN(C(=O)Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: LTTPSVKYLBHXSR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.86, ALogP 3.7, HBA 4, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1Cc1ccccc1
InChIKey: ADMQIRCNQFXFEE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 3.74, HBA 7, HBD 1, PSA 77.24, QED 0.49
Compound (SMILES): Cn1c(SCC(=O)N2CCc3ccccc32)nnc1C1CC1
InChIKey: SFKNXAFUXZMOER-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.41, ALogP 2.37, HBA 5, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn(-c3cccc(F)c3)c2N)cc1
InChIKey: ZFSYTWKNYUFGAE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.36, ALogP 2.13, HBA 6, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): O=CN1Cc2[nH]c3ccccc3c2N(c2ccc(Cl)cc2)C1=O
InChIKey: IFBCMEZZZVSJEL-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 325.76, ALogP 4.05, HBA 2, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1
InChIKey: LTJZNQNOHMITLH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 4.19, HBA 4, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)sc2c1Cl
InChIKey: JQQRRQOIEMTLLH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.3, ALogP 4.59, HBA 7, HBD 1, PSA 90.93, QED 0.44
Compound (SMILES): CC(=O)NNc1cc(C)nc(N)n1
InChIKey: RTRKCYCAGFJEGF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 181.2, ALogP -0.17, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIKey: YSDYQZXISGUEFT-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 498.32, ALogP 6.16, HBA 7, HBD 1, PSA 95.71, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)o1
InChIKey: XNFUOTQUUSJPFH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 269.26, ALogP 2.51, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCSc1ncc(C)cc1[N+](=O)[O-]
InChIKey: XTVSLBPMKKTFGM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 198.25, ALogP 2.41, HBA 4, HBD 0, PSA 56.03, QED 0.42
Compound (SMILES): CN(c1ccccn1)c1[nH]cnc2nncc1-2
InChIKey: DWGDTXMYYRXREZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 226.24, ALogP 1.47, HBA 5, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): O=C(O)CSCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: QVKYMGFMOWPTGI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 297.42, ALogP 2.48, HBA 3, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): Cc1ccnc(NC(=O)CCCOc2ccccc2)c1
InChIKey: TZQWESPRSKZJKR-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 270.33, ALogP 3.19, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CCOC(=O)C(=Cc1cn(C)c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIKey: MEJIQRIJOASQOO-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 408.48, ALogP 1.94, HBA 7, HBD 0, PSA 94.91, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccon1
InChIKey: LSKZDQMPCSMAOG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.09, ALogP 3.63, HBA 3, HBD 2, PSA 67.16, QED 0.88
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1
InChIKey: BFBMFTJURFFEFB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.38, ALogP 3.21, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): c1ccc2sc(NC3=NCCN3)nc2c1
InChIKey: XZJXQDVYKGQZLY-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 218.28, ALogP 1.67, HBA 5, HBD 2, PSA 49.31, QED 0.77
Compound (SMILES): COC(=O)CCn1c(C)cc(C(=O)COc2ccccc2C(N)=O)c1C
InChIKey: FYYVKBJGCYJVKE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.39, ALogP 2.03, HBA 6, HBD 1, PSA 100.62, QED 0.57
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2c1
InChIKey: IDHKRIPBZATFSO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.42, ALogP 3.2, HBA 4, HBD 2, PSA 102.4, QED 0.75
Compound (SMILES): COC(=O)c1cn(NC(=O)c2ccc(F)cc2)c(=O)c2ccccc12
InChIKey: CNUPARUPGMCLPM-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.31, ALogP 2.31, HBA 5, HBD 1, PSA 77.4, QED 0.74
Compound (SMILES): CCCCN1C(=O)C2C(c3ccc(OC)cc3O)NC(CC(C)C)(C(=O)O)C2C1=O
InChIKey: APXRCPCJZBJNDW-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 418.49, ALogP 2.32, HBA 6, HBD 3, PSA 116.17, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCN(C(=O)c3cccc(F)c3F)CC2)c(F)c1
InChIKey: SJFMWFAJSAONGW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.42, ALogP 4.3, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)ncn3C)cc1
InChIKey: ATTMNUYAJPMGEL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.32, ALogP 3.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(NN1CCOCC1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl
InChIKey: BTVGNZHDAQDKMB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.87, ALogP 3.14, HBA 5, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIKey: OOKPTWZUUYIFFQ-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 440.52, ALogP 4.55, HBA 6, HBD 2, PSA 97.75, QED 0.5
Compound (SMILES): CCc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC1
InChIKey: AFOUVFGRVMRYEN-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 362.47, ALogP 3.21, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCCCOC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: IZFNCIAPPGUYMN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.72, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: XXLMIQGREFEHPT-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 266.09, ALogP 2.81, HBA 2, HBD 1, PSA 56.23, QED 0.91
Compound (SMILES): CCN1c2nc3c(C)cccn3c(=O)c2CC2(C(=O)N(C)C(=O)N(C)C2=O)C1C
InChIKey: WOHLPNVZOONGOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.44, ALogP 0.81, HBA 7, HBD 0, PSA 95.3, QED 0.66
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)no1)c1cccs1
InChIKey: PPJTWHARWSRTBQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.33, ALogP 2.73, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SMVWOJJNEORHHV-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 420.86, ALogP 4.84, HBA 4, HBD 2, PSA 100.92, QED 0.34
Compound (SMILES): CCOC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O
InChIKey: WBMLGGOQLFXYTH-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 383.45, ALogP 3, HBA 7, HBD 0, PSA 74.83, QED 0.59
Compound (SMILES): O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)NC1CCCCC1
InChIKey: IUEQIBYDIYFDHK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.34, ALogP 1.02, HBA 5, HBD 1, PSA 99.93, QED 0.64
Compound (SMILES): N#C/C(=C(/O)C(Cl)(Cl)Cl)c1nc2ccccc2[nH]1
InChIKey: PMRCKYQHCFYIPW-TWGQIWQCSA-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 302.55, ALogP 3.73, HBA 3, HBD 2, PSA 72.7, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2cnccn2)c1)c1ccc(F)cc1
InChIKey: RHNQUKPSFGRUGR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.36, ALogP 3.21, HBA 5, HBD 1, PSA 81.18, QED 0.77
Compound (SMILES): O=C(OC(C(=O)NC1CCCC1)c1cccnc1)C1=Cc2ccccc2OC1
InChIKey: OEDIXJAAHJWLBI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 378.43, ALogP 3.2, HBA 5, HBD 1, PSA 77.52, QED 0.81
Compound (SMILES): CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: TZOZMLHDKQFXAC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.49, ALogP 4.5, HBA 6, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): COC(=O)Nc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1
InChIKey: CBEIJCVUDUFZLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.81, ALogP 4.49, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1nc2ccccc2[nH]1
InChIKey: ZTYQBGRPXUUDOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.33, ALogP 3.23, HBA 2, HBD 3, PSA 73.57, QED 0.54
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1CC
InChIKey: VBDQFZUCGMPKHU-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 362.43, ALogP 4.74, HBA 4, HBD 1, PSA 56.4, QED 0.54
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc2oc3ccccc3c2cc1OC
InChIKey: VKMRWMFHUZUUGJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 475.53, ALogP 4.7, HBA 9, HBD 1, PSA 104.3, QED 0.32
Compound (SMILES): FC(F)(F)c1nc2nncn2c2c1CCCCC2
InChIKey: OTWIAUOQQSJHMF-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 256.23, ALogP 2.41, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): O=C(OCC(=O)N1CCCCC1)c1cc2ccccc2cc1O
InChIKey: XHIICVULNCIMNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.35, ALogP 2.71, HBA 4, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccccc3SC)no2)cc1
InChIKey: PXOHMOLQZKWEFV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.4, ALogP 4.32, HBA 5, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): Cc1ccccc1-n1c(SCc2c(C)noc2C)nnc1-c1cccnc1
InChIKey: GBPTUAGYOVBPJE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 4.53, HBA 7, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1
InChIKey: DOXILRIHAOFQRI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.81, ALogP 3.19, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)c(OC)c1
InChIKey: PCFUSYBIODLLEA-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 389.4, ALogP 2.87, HBA 7, HBD 1, PSA 103.92, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)cc1C
InChIKey: QPRZEGCURNTNPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.5, ALogP 4.16, HBA 5, HBD 2, PSA 66.89, QED 0.66
Compound (SMILES): COc1cc(OC)c(-c2nn3c(-c4ccncc4)nnc3s2)cc1OC
InChIKey: VQTQELMIASNPLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.41, ALogP 2.94, HBA 9, HBD 0, PSA 83.66, QED 0.53
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1
InChIKey: PHMBDSDPJJTNFK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.01, ALogP 5.16, HBA 6, HBD 1, PSA 76.83, QED 0.51
Compound (SMILES): CCCCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1
InChIKey: GCIUIOZZUGWXQK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.43, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CCCN1C2CCCC1CC(NC(=O)Nc1ccc(C(C)C)cc1)C2
InChIKey: NMJDXSNLCMCFEH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.52, ALogP 4.73, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): Cc1ccccc1-n1c(SCC(N)=O)nc2sc(-c3ccccc3)cc2c1=O
InChIKey: IEMSSMIBCKXJDA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.52, ALogP 4, HBA 6, HBD 1, PSA 77.98, QED 0.4
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: IOZQOYJUDNAQCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.51, ALogP 4.1, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CC(C)CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: TYBBJDDBWYYFGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.55, ALogP 1.79, HBA 7, HBD 1, PSA 79.16, QED 0.63
Compound (SMILES): Cc1c(OCC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIKey: QRXHRSIAAPNXOI-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 330.38, ALogP 3.31, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): CCCCn1c(SCc2ncc(-c3ccccc3)o2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: GSHRPDGNRLXSDB-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 442.57, ALogP 4.43, HBA 7, HBD 1, PSA 104.01, QED 0.4
Compound (SMILES): O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1
InChIKey: VCCVQBWEEFJPBZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.66, ALogP 4.09, HBA 6, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): Nc1ccc(C(=O)OCc2ccncc2)cc1[N+](=O)[O-]
InChIKey: BXPZQYNMLHPPSU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.25, ALogP 1.93, HBA 6, HBD 1, PSA 108.35, QED 0.39
Compound (SMILES): COc1cnc(-c2ccccc2)nc1Oc1cccc(C)c1
InChIKey: CXSJKNNEGXLEHC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.34, ALogP 4.25, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): Cn1c(C(=O)NCc2ccccn2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: FXVMLSIPJAWNKQ-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 346.39, ALogP 2.36, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): CC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(C)cc1
InChIKey: ZUVHHLNOPMIRIN-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 404.47, ALogP 2.5, HBA 6, HBD 1, PSA 83.36, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: FUOCUISHQOYNHP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.4, ALogP 3.94, HBA 6, HBD 1, PSA 97.85, QED 0.52
Compound (SMILES): O=C1CCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2N1
InChIKey: KESJPRFGOKINOT-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 320.35, ALogP 2.51, HBA 3, HBD 2, PSA 75.27, QED 0.91