lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(Sc3nnc(C)s3)C2=O)cc1
InChIKey: VSBYGKKSYRGUSR-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 377.45, ALogP 2.45, HBA 8, HBD 0, PSA 89.46, QED 0.58
Compound (SMILES): CCn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCCC1
InChIKey: SSOLLKLYYLUTOS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 334.42, ALogP 3.34, HBA 5, HBD 0, PSA 52.19, QED 0.69
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)cc1
InChIKey: HCPCIRNFKBCMNK-RPGBBNPCSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 310.38, ALogP 4.23, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZUQYVQFOMNYGNN-OQLLNIDSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.4, ALogP 2.37, HBA 6, HBD 1, PSA 94.17, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3Cl)c3ccccc32)cc1
InChIKey: HAZNCIZPIFJPIJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.02, ALogP 6.03, HBA 4, HBD 1, PSA 68.17, QED 0.35
Compound (SMILES): COc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OC
InChIKey: ZSYWSWNAVLCUEA-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 434.52, ALogP 4.92, HBA 6, HBD 1, PSA 69.68, QED 0.45
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)Nc3cc(C)cc(C)c3)c2N)c1
InChIKey: JKVRSWPBCQLLEM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.46, ALogP 2.98, HBA 6, HBD 3, PSA 114.93, QED 0.62
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1ccc([N+](=O)[O-])o1
InChIKey: IQNLXUOKJCSVDF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.24, ALogP 2.99, HBA 5, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): Cn1cc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIKey: XVKOWMBULMXQTC-BUHFOSPRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.44, ALogP 4.96, HBA 6, HBD 0, PSA 82.96, QED 0.3
Compound (SMILES): CC(C)n1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: MJCKXPZVUYQFHZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.39, ALogP 1.39, HBA 8, HBD 1, PSA 91.16, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1
InChIKey: VAEVNYQICFQOPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.58, ALogP 3.03, HBA 6, HBD 3, PSA 78.09, QED 0.43
Compound (SMILES): CNC(=O)NC(=O)CSc1nc(O)c(C#N)c(-c2cccs2)n1
InChIKey: MWXYCXHXADPYIF-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 875.59 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.4, ALogP 1.33, HBA 8, HBD 3, PSA 128, QED 0.56
Compound (SMILES): CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccccc2)cc1OCC
InChIKey: OTICRUNCUWDNIY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.52, ALogP 5.59, HBA 3, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)Cn3ccsc3=N)cc2)cc1.Cl
InChIKey: BVIHIPBFPIISDX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.42, ALogP 3.77, HBA 5, HBD 2, PSA 67.11, QED 0.74
Compound (SMILES): Cc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)C1(C)CC(=O)N=C2C=CC=CN21
InChIKey: CWJPKDMBHZFZRP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.51, ALogP 2.1, HBA 5, HBD 1, PSA 91.31, QED 0.74
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)C1c1ccco1
InChIKey: PXVXJVUJKFZWSP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): C=CCNC(S)=Nc1ccc(Br)cc1F
InChIKey: PSOVRQUFQFUDAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.17, ALogP 3.28, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)Nc3ccc(C#N)cc3)ccc12
InChIKey: KDDWBCAZRDJCSV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.48, ALogP 4.89, HBA 5, HBD 1, PSA 92.33, QED 0.43
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: RCTGMTFZNFPIMK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.35, ALogP 3.36, HBA 6, HBD 1, PSA 105.67, QED 0.51
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccc(F)cc2)sc2c1CCN(C)C2
InChIKey: CQERZMAVFJPPOP-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 377.44, ALogP 3.7, HBA 5, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1
InChIKey: CJLPBRABBONKIB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.39, ALogP 3.54, HBA 5, HBD 1, PSA 62.91, QED 0.74
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)NC(C)CCc3ccco3)C2)n1
InChIKey: UPGSNVHJRSGDKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.47, ALogP 3.04, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: QGQNUHXQNSGZIM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.49, ALogP 4.05, HBA 5, HBD 0, PSA 73.37, QED 0.65
Compound (SMILES): CCN1N=C(c2cc(Cl)sc2Cl)CSC1=O
InChIKey: HHENQERMBMZZCE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.22, ALogP 3.95, HBA 4, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccccc2)o1
InChIKey: ALMAGLYAFFXEEY-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 351.36, ALogP 3.9, HBA 5, HBD 1, PSA 77.77, QED 0.68
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)CC1CCCCC1
InChIKey: VQHBALORONOWBA-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 319.36, ALogP 2.92, HBA 5, HBD 1, PSA 107.82, QED 0.29
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN(C)C)c32)cc1
InChIKey: ONEHBQPFNTXVHM-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 355.39, ALogP 3.62, HBA 6, HBD 1, PSA 80.77, QED 0.56
Compound (SMILES): CC(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIKey: SXWZAVQPSKTIOC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 26977.19 nM (pChEMBL 4.570000171661377)
Descriptors: MW 313.43, ALogP 3.01, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): c1cncc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1
InChIKey: RXYKKLVZROLVME-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 309.35, ALogP 3.3, HBA 6, HBD 1, PSA 80.49, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCC(=O)N2CCOCC2)sc2c1CC(C)(C)OC2
InChIKey: XEJJYRIBGBYPEN-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.52, ALogP 2.35, HBA 7, HBD 1, PSA 94.17, QED 0.7
Compound (SMILES): CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2.Cl
InChIKey: VDQHZDHRAALLNJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 293.37, ALogP 3.83, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2ccncc2)c1C
InChIKey: PWKBBFJKVBFIJO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.37, ALogP 3.23, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): Cc1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1
InChIKey: ZEMVVRKROSNZQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.43, ALogP 4.22, HBA 4, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIKey: BUSCXOSSTWXSSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.32, ALogP 3.16, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(C)cc2)ccc1C
InChIKey: MPOLNFPMQJQWSP-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 325.36, ALogP 3.3, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): Sc1nnc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1Cl
InChIKey: MXSIORKOPSDDFW-QWHCGFSZSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.84, ALogP 4.48, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1Nc1ccccc1
InChIKey: DZSYYVZOXDPQHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.3, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)cc1OC
InChIKey: UGXOIWOTKMORSY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 593.08, ALogP 3.92, HBA 8, HBD 2, PSA 120.66, QED 0.26
Compound (SMILES): O=C(O)CCCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O
InChIKey: YGMZBECOGAANCV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 490.99, ALogP 4.06, HBA 9, HBD 1, PSA 106.56, QED 0.21
Compound (SMILES): O=C(CSc1ccc(Br)c2cccc(Cl)c12)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: LFEWVFGQDZKNAT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 568.93, ALogP 6.24, HBA 6, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): COC(=O)CCn1nnc(-c2ccc(C(C)C)cc2)n1
InChIKey: JYCPLSWWICUBJY-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 274.32, ALogP 2.03, HBA 6, HBD 0, PSA 69.9, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1
InChIKey: XONGSSUPQAWLHA-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 405.49, ALogP 3.28, HBA 7, HBD 3, PSA 114.51, QED 0.42
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccccc3Cl)C2SC1
InChIKey: KAQSYOBVGLVJFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 352.8, ALogP 1.71, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): CCn1nccc1C(=O)Nc1nc2ccccc2n1CCN1CCCCC1
InChIKey: BWDUDGVXDSQFRF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.47, ALogP 2.99, HBA 6, HBD 1, PSA 67.98, QED 0.73
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)cc1Cl
InChIKey: GGRKTHYDHGHTNN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.95, ALogP 4.53, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CC[n+]1ccn(C)c1P(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIKey: DICDFGOUKUAJDH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.35, ALogP 2.09, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)o1
InChIKey: JQSPINWSAHBCRP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 2.55, HBA 7, HBD 1, PSA 111.39, QED 0.66
Compound (SMILES): NNc1cc([N+](=O)[O-])cc2c1c(=O)n(Cc1ccccc1)[s+]2[O-]
InChIKey: SYQJHWKHJNZWMU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.34, ALogP 1.97, HBA 7, HBD 2, PSA 126.25, QED 0.33
Compound (SMILES): Cl.O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: ZXLUNOJZVZTZGQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.51, ALogP 2.27, HBA 5, HBD 1, PSA 84.3, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: RBWLNPUCKIHUDH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.38, ALogP 3.59, HBA 4, HBD 4, PSA 132.8, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1[N+](=O)[O-]
InChIKey: IAWYAEFHZYNINC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.38, ALogP 2.84, HBA 7, HBD 2, PSA 123.71, QED 0.3
Compound (SMILES): COc1ccc(N2CC3=C(C2=O)C(c2ccc(O)c(OC)c2)NC(=O)N3C)cc1
InChIKey: UWIWPLFUPLZXHV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.42, ALogP 2.41, HBA 5, HBD 2, PSA 91.34, QED 0.83
Compound (SMILES): Cc1ccc(CN(c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1
InChIKey: ROQWEFZJWCGURW-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 438.51, ALogP 3.94, HBA 5, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)CCc1c(C)nc(O)c(C#N)c1C
InChIKey: JYFTYOVZJHGZKX-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 325.37, ALogP 2.86, HBA 5, HBD 2, PSA 95.24, QED 0.88
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1
InChIKey: OQZGUHBIQCWIPP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.5, QED 0.88
Compound (SMILES): N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIKey: BQYUDRRRIQXLFA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.59, ALogP 1.47, HBA 6, HBD 0, PSA 101.79, QED 0.66
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1ccc(Br)s1
InChIKey: UKJDFEQXYBADNI-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 440.2, ALogP 6.25, HBA 5, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): Clc1ccccc1-c1nc(-c2ccc(Br)o2)no1
InChIKey: BBNRKDNAJVDNIW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 325.55, ALogP 4.41, HBA 4, HBD 0, PSA 52.06, QED 0.7
Compound (SMILES): CC(=O)Nc1nc(C=C(Cl)Cl)cs1
InChIKey: WXVRSTBYPGEQHA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.11, ALogP 2.88, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCCc1nc(SCC(N)=O)nc(O)c1CC
InChIKey: XJZLNXDFBNTWNS-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 255.34, ALogP 1.27, HBA 5, HBD 2, PSA 89.1, QED 0.59
Compound (SMILES): CC(C)c1cccc(OCCCCN(C)C)c1.O=C(O)C(=O)O
InChIKey: SLBYYFNWXARVPC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 235.37, ALogP 3.53, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: MZHBHZNZXIRSHI-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.5, ALogP 3, HBA 7, HBD 0, PSA 80.29, QED 0.58
Compound (SMILES): COc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: DPBUTRVKKSUGHH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1cnc(NC(=O)c2ccccn2)s1
InChIKey: FAVXGFTXPKPRPJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1
InChIKey: YIPHKAUAWFXYBA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.39, ALogP 3.47, HBA 5, HBD 1, PSA 63.47, QED 0.61
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(N3CCNCC3)c2c1
InChIKey: GPKRCQNRJUNKSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.38, ALogP 2.58, HBA 5, HBD 1, PSA 64.84, QED 0.79
Compound (SMILES): CCn1c(=O)oc2cc(NC(=O)CCl)ccc21
InChIKey: MOXIZUOIEDHYCB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.67, ALogP 1.79, HBA 4, HBD 1, PSA 64.24, QED 0.85
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1
InChIKey: YTTIYTNAKBUMHS-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 483.53, ALogP 3.21, HBA 8, HBD 2, PSA 114.62, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1NC1CCCCC1)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: XZTKZSDVEQGNRB-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 344.42, ALogP 2.62, HBA 5, HBD 1, PSA 93.6, QED 0.39
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(S)=Nc1ccccc1
InChIKey: UZBLYDKXPZUIQZ-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 405.59, ALogP 6.2, HBA 2, HBD 2, PSA 31.39, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C)o1)CC(=O)N2
InChIKey: UCYSIOYSOBXRAJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.31, ALogP 3.08, HBA 4, HBD 1, PSA 60.7, QED 0.94
Compound (SMILES): O=C1c2ccccc2CCC12N=NCC2c1ccc(Br)cc1
InChIKey: MDZBIMPYXZWHLK-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 355.24, ALogP 4.57, HBA 3, HBD 0, PSA 41.79, QED 0.74
Compound (SMILES): NNc1nc2c(F)cc(F)cc2s1
InChIKey: LAENBFICDUZEPJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 201.2, ALogP 1.86, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): COC(=O)c1ccc(COc2cccc3c2CCN(Cc2cccc(C)c2)C3=O)o1
InChIKey: APPKDJFEFITDLH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.45, ALogP 4.15, HBA 5, HBD 0, PSA 68.98, QED 0.58
Compound (SMILES): S=C(NCCSCc1ccc(Cl)cc1Cl)Nc1ccccc1
InChIKey: UDJLUJZUDPOEGL-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.36, ALogP 5.21, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): O=[N+]([O-])CC(c1ccc(Cl)cc1Cl)c1c(O)n[nH]c1-c1ccccc1O
InChIKey: APQNTBCJKKGZJG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.21, ALogP 4.2, HBA 5, HBD 3, PSA 112.28, QED 0.44
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCCc5ccccc54)ncnc32)c1
InChIKey: VSRJWWZHYGEODT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.42, ALogP 4.21, HBA 5, HBD 0, PSA 46.84, QED 0.55
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1
InChIKey: PCVVSFGHNIMERT-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 311.3, ALogP 3.37, HBA 5, HBD 2, PSA 101.28, QED 0.57
Compound (SMILES): C(=C/c1cccc2ccccc12)\c1nnc(-c2cccs2)o1
InChIKey: HDNDTJPDOKBKHG-ZHACJKMWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.37, ALogP 5.12, HBA 4, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIKey: ZGEBMQLGBQPFIJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.84, ALogP 2.44, HBA 9, HBD 1, PSA 117.46, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\N=C(C)OC2=O)cc1[N+](=O)[O-]
InChIKey: AVHSXBWDROAZHU-UITAMQMPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.22, ALogP 1.92, HBA 6, HBD 0, PSA 91.03, QED 0.36
Compound (SMILES): Fc1ccc(CSc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: IDHSDBVYFXVBEM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.46, ALogP 5.79, HBA 4, HBD 0, PSA 25.78, QED 0.34
Compound (SMILES): COc1cc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc(OC)c1
InChIKey: XJMMEPRMKHXSIP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.51, ALogP 3.62, HBA 8, HBD 1, PSA 91.16, QED 0.33
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)CCl
InChIKey: CCDQWKGFAZYRLI-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.77, ALogP 3.21, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1
InChIKey: VWIUYOYROVDITO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.48, ALogP 2.11, HBA 5, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CC2CC3CCC2C3)c(=O)n(C)c1=O
InChIKey: DWGCQSWDSABDJK-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 349.39, ALogP 0.22, HBA 8, HBD 1, PSA 113.39, QED 0.6
Compound (SMILES): COc1cc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC
InChIKey: JOJPSHSNCLNDJC-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 487.52, ALogP 3.76, HBA 9, HBD 2, PSA 126.66, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: VHKZGNPOHPFPER-WMZJFQQLSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)c3cc(OC)ccc3OC)n2)cc1
InChIKey: ATPYOIBIIBXUPR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.39, ALogP 2.64, HBA 8, HBD 0, PSA 88.36, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1
InChIKey: DZQARRMUCUCLEH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.46, ALogP 2.19, HBA 6, HBD 1, PSA 88.08, QED 0.88
Compound (SMILES): COc1cc(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: OMUWNNHXELQDAF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.41, ALogP 2.85, HBA 7, HBD 2, PSA 111.96, QED 0.36