lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: POCFCSWCKQCOOT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 4.19, HBA 4, HBD 1, PSA 72.3, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIKey: KPROWMDYWUSMTQ-ZHACJKMWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.77, ALogP 4.11, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=C(c1cccs1)N1CCCC1
InChIKey: YLGKFZHNWGCUPQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 181.26, ALogP 1.98, HBA 2, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): COCCCn1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3OC)c(C)nc21
InChIKey: LXPWECCDVYRJCI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 12671.02 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.48, ALogP 3.64, HBA 8, HBD 0, PSA 84.06, QED 0.38
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@@H](C)[C@H](C)O)CN(C)[C@H]1C2
InChIKey: JQYLIGHHVGCTPR-BPNDGJTPSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.52, ALogP 3.49, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CSC(=NS(=O)(=O)c1cccs1)Nc1ccc(N2CCOCC2)cc1
InChIKey: RXWYXPLYWSMJAN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.55, ALogP 3.1, HBA 6, HBD 1, PSA 71, QED 0.63
Compound (SMILES): COc1ccc(N=Nc2ccc(N)nc2N)cc1
InChIKey: ZYFQLPWMMMZNRY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.27, ALogP 2.67, HBA 6, HBD 2, PSA 98.88, QED 0.81
Compound (SMILES): COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(C)cc4)CC3)nc12
InChIKey: VHLJWYRNMNDTPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.5, ALogP 3.83, HBA 5, HBD 0, PSA 54.9, QED 0.66
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: RWAZSUHHJMXJSR-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 422.45, ALogP 4.05, HBA 8, HBD 0, PSA 98.62, QED 0.42
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: RWPZHOVOCHFJTH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.84, ALogP 3.75, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): Nc1nc(COc2ccccc2)cs1
InChIKey: OAQVZJWKWGNLRJ-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 206.27, ALogP 2.3, HBA 4, HBD 1, PSA 48.14, QED 0.84
Compound (SMILES): C=CCSc1nnc2c(n1)OC=Nc1ccccc1-2
InChIKey: TWOXIZRBEBZPRL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.32, ALogP 2.87, HBA 6, HBD 0, PSA 60.26, QED 0.63
Compound (SMILES): CCOc1ccc(CN2CCN(C(=O)c3cccc(F)c3)CC2)cc1.O=C(O)C(=O)O
InChIKey: ICHGOBUCTMVHLX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.41, ALogP 3.18, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COc1ccccc1-c1cc(C2CC2)nc(N)c1C#N
InChIKey: SRHTVXRBPHUEGQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.32, ALogP 3.09, HBA 4, HBD 1, PSA 71.93, QED 0.93
Compound (SMILES): COCCNc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1
InChIKey: YIQJYGJDOYPHQS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.66, ALogP 4.5, HBA 9, HBD 2, PSA 93.21, QED 0.25
Compound (SMILES): Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)CCC3
InChIKey: UUCMEPCCCQXJEL-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 301.37, ALogP 2.01, HBA 6, HBD 1, PSA 63.92, QED 0.79
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1
InChIKey: PQPWKQHDJXKOEX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.45, ALogP 3.77, HBA 7, HBD 1, PSA 77.63, QED 0.5
Compound (SMILES): COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C(C)=O)cc3)nc12
InChIKey: IFEZMZXFNUSJBW-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 447.52, ALogP 4.76, HBA 7, HBD 0, PSA 81.62, QED 0.38
Compound (SMILES): COc1cc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2cc1OC
InChIKey: QJYJKKXYHKRBKK-AATRIKPKSA-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 343.77, ALogP 4.39, HBA 5, HBD 0, PSA 61.56, QED 0.39
Compound (SMILES): CCn1c(C(=O)NCc2ccccc2Br)cc2oc3ccccc3c21
InChIKey: AJHISXHLIWFETN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.27, ALogP 5.1, HBA 3, HBD 1, PSA 47.17, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)c1cnc2sccn2c1=O
InChIKey: IMPAMTMRYWLXPW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.29, ALogP 1.28, HBA 6, HBD 1, PSA 76.61, QED 0.78
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N1CCOCC1
InChIKey: QTROOPIDMCZQBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.32, ALogP 2.3, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CC(C)(CS(=O)(=O)[O-])NC(=O)CC[N+](C)(C)CCO
InChIKey: LUUUARBSUWGBDK-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 39770 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.39, ALogP -1.11, HBA 5, HBD 2, PSA 106.53, QED 0.44
Compound (SMILES): CCCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1
InChIKey: ABEGEZWDEVDBPF-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 355.48, ALogP 3.93, HBA 4, HBD 0, PSA 30.93, QED 0.6
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BKNCPHNRWRSOTI-JZIVADLGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 688.8, ALogP 6.16, HBA 6, HBD 1, PSA 96.87, QED 0.19
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccccc2F)N2CCc3ccccc32)cc1
InChIKey: CWWBIFPZNMZRNE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.5, ALogP 4.43, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): COCc1n[nH]c2c1C(c1ccsc1)C(C#N)=C(N)O2
InChIKey: WRZBCZFMZNBEBF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.33, ALogP 1.84, HBA 6, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): O=C(c1cccc(C(=O)N(c2ccccn2)C2CCCCC2)c1)N(c1ccccn1)C1CCCCC1
InChIKey: GFMOZPMHGVTGCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  76091 nM (pChEMBL 4.11899995803833)
Descriptors: MW 482.63, ALogP 6.44, HBA 4, HBD 0, PSA 66.4, QED 0.41
Compound (SMILES): O=C(CSc1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZNSZWMVFRGMPMK-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.43, ALogP 3.96, HBA 3, HBD 0, PSA 29.96, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1
InChIKey: CLLPXGLSNMQJCK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.51, ALogP 2.84, HBA 8, HBD 2, PSA 92.43, QED 0.65
Compound (SMILES): CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O
InChIKey: NPZNJYWZTLCDLC-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 332.36, ALogP 2.89, HBA 6, HBD 1, PSA 80.38, QED 0.72
Compound (SMILES): CC(C)(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccccc1
InChIKey: SXCMNKSDLJDFTB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.85, ALogP 5.16, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(F)c1
InChIKey: ZOPRVVUWGDRNHV-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 322.38, ALogP 3.09, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)c2)cc1
InChIKey: NCQZJEDLICFVLR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 490.54, ALogP 4.04, HBA 9, HBD 1, PSA 111.89, QED 0.37
Compound (SMILES): CCCOc1cccc(OCCSc2nc(C)cc(O)n2)c1
InChIKey: NUOMHWKOXYZVIU-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 320.41, ALogP 3.45, HBA 6, HBD 1, PSA 64.47, QED 0.46
Compound (SMILES): CCN1C(=O)C(=C(O)CC2NCCc3ccccc32)C(=O)N(CC)C1=S
InChIKey: AAOKNWAIIJNJIM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.48, ALogP 2.07, HBA 5, HBD 2, PSA 72.88, QED 0.37
Compound (SMILES): CCOCCCN=C(S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: PENXDAMCASPCMY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.58, ALogP 3.64, HBA 5, HBD 1, PSA 40.96, QED 0.34
Compound (SMILES): COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DVFOCCQHCXEVST-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.5, ALogP 3.73, HBA 4, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccccc1C(=O)O
InChIKey: QPFSDFFLHBYCIJ-NPDFUIFFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.44, ALogP 3.62, HBA 5, HBD 2, PSA 103.78, QED 0.71
Compound (SMILES): Cc1ccc(C2C(=O)N(C3CCC(C)CC3)CC(=O)N2C2CCCC2)cc1
InChIKey: SDSOMZDHRWCFFP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.52, ALogP 4.23, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: KTQLQQCBMXSAIR-CPNJWEJPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.45, ALogP 4.02, HBA 6, HBD 2, PSA 119.8, QED 0.31
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: FHYSENNAGROFEP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 432.32, ALogP 3.96, HBA 3, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): O=C1C=C(c2ccc(Cl)cc2)C(=O)N1Nc1ccccc1
InChIKey: HKBBRGVRPBTDEA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.73, ALogP 3.12, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
InChIKey: DLQVOIFYJQATMI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.74, ALogP 3.85, HBA 3, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1cccs1
InChIKey: PTZSACGIMBRBRA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.49, ALogP 3.08, HBA 7, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIKey: USEFYDNXLVPOKB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.39, ALogP 2.07, HBA 7, HBD 0, PSA 71.7, QED 0.86
Compound (SMILES): CC(/C=C/c1ccc(Cl)o1)=C\C(=O)O
InChIKey: CMGZBBDULSFUFW-BLWKUPHCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.63, ALogP 2.98, HBA 2, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CCn1c(S)nnc1Cc1ccccc1
InChIKey: GMKFDKUHIRAVBS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.31, ALogP 2.18, HBA 4, HBD 1, PSA 30.71, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1
InChIKey: GINDALYHICMUNF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.23, ALogP 2.44, HBA 5, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(C)on2)sc(C)c1C
InChIKey: BFRSSLFDXKPWTQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.36, ALogP 3.09, HBA 6, HBD 1, PSA 81.43, QED 0.88
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: MAGUSOKLJRRXNZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.31, ALogP 3.41, HBA 6, HBD 1, PSA 115.44, QED 0.33
Compound (SMILES): CC(=O)c1ccc(NC(=S)N2CCCCCC2)cc1
InChIKey: XLOKFIIJTYUXGR-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 276.4, ALogP 3.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC(C)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)O
InChIKey: SFXNLOPHCQYBNS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.49, ALogP 5.49, HBA 4, HBD 1, PSA 73.98, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccccc2)n(C)c1=O
InChIKey: YNARQTRGBVMTCM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.51, ALogP 1.25, HBA 9, HBD 1, PSA 94.52, QED 0.64
Compound (SMILES): Cl.Cl.NCCc1c[nH]cn1
InChIKey: PPZMYIBUHIPZOS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: KZBUMIMZCQAOJI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.32, ALogP 2.18, HBA 6, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIKey: MHRNCJCMTJEVLK-DEOSSOPVSA-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 577.68, ALogP 4.25, HBA 7, HBD 4, PSA 151.51, QED 0.23
Compound (SMILES): CC(NCc1cccs1)C(=O)NC1CCCCC1.O=C(O)C(=O)O
InChIKey: FJFYACAZTSDIQH-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.41, ALogP 2.68, HBA 3, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Nc1nc(CN2CCN(c3ccccc3)CC2)nc(N2CCCc3ccccc32)n1
InChIKey: XAPUHHALCZTLTF-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 401.52, ALogP 2.86, HBA 7, HBD 1, PSA 74.41, QED 0.72
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NCc1cc(F)cc2c1OCOC2
InChIKey: MCEIQQALINQHMV-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 347.39, ALogP 2.65, HBA 5, HBD 1, PSA 65.38, QED 0.93
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
InChIKey: CDCKEABDLGAAEC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.74, ALogP 2.83, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): O=C(COc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: YGZGDXZUVSMODG-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 341.41, ALogP 4.95, HBA 3, HBD 0, PSA 31.23, QED 0.46
Compound (SMILES): O=C1CN(C(=S)Nc2ccccc2Cl)CCN1
InChIKey: ZZZMZKNXBCZATI-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 269.76, ALogP 1.47, HBA 2, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): COc1ccccc1N/C=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: VKILAOPJBNOLEI-VAWYXSNFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.33, ALogP 3.55, HBA 4, HBD 2, PSA 73.73, QED 0.72
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccoc3)n2)c(OC)c1
InChIKey: XELANEAUUFFMIR-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 311.34, ALogP 3.37, HBA 6, HBD 1, PSA 69.41, QED 0.75
Compound (SMILES): CC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: CQHCKCAUPXMJRY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.2, ALogP 3.4, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CSC1=N/C(=C\c2ccc(C)s2)C(=O)S1
InChIKey: UFWPFWLRSPGECK-YVMONPNESA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.39, ALogP 3.39, HBA 5, HBD 0, PSA 29.43, QED 0.72
Compound (SMILES): SC1=NNC2(CC3CC2C2CCCC32)NN1
InChIKey: AEBUDOINXVPMRN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.36, ALogP 1.04, HBA 4, HBD 4, PSA 48.45, QED 0.48
Compound (SMILES): Br.CCCC1CC(=O)OC1(C)C(=O)CSc1n[nH]c(-c2ccccc2)n1
InChIKey: CDUKKDDUBGQFBF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.45, ALogP 3.25, HBA 6, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CC(C)c1ccc(C(=O)NC2=NCCS2)cc1
InChIKey: GRXDKWWLFPZLIZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 248.35, ALogP 2.64, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): Nc1ccc(N2CCCCC2)c(Cl)c1
InChIKey: NIGYLYWAEONQRX-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 210.71, ALogP 2.91, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): O=S(=O)(Cc1noc(-c2ccc(Cl)cc2)n1)Cc1ccco1
InChIKey: HPJFSCRISBQBMV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.77, ALogP 3.1, HBA 6, HBD 0, PSA 86.2, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)sc2c1CCCC2
InChIKey: CIDRMTABINCFNT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 457.58, ALogP 3.13, HBA 7, HBD 2, PSA 89.43, QED 0.32
Compound (SMILES): CC/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: SSEAPTVZZBUDFT-FOCLMDBBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.43, ALogP 2.25, HBA 5, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIKey: LSMYRSSSEFHZLX-NBVRZTHBSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 290.37, ALogP 3.59, HBA 3, HBD 0, PSA 36.26, QED 0.64
Compound (SMILES): CNc1nc(-c2ccccc2)cc(C)c1S(C)(=O)=O
InChIKey: PMOYDVRHRMHUST-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.36, ALogP 2.5, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): c1coc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1
InChIKey: UENSIXLPLYMXMK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.35, ALogP 4.11, HBA 6, HBD 1, PSA 60.93, QED 0.61
Compound (SMILES): CSc1ccccc1NC(=O)COc1ccccc1Cl
InChIKey: GEKOGOAIKIJKKF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.8, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(C(=O)c2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(F)c2)cc1Br
InChIKey: CQAKRNSGNSPUAU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.35, ALogP 4.93, HBA 4, HBD 0, PSA 49.85, QED 0.45
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: MSIIQGRNGMMSTR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 29120 nM (pChEMBL 4.539999961853027)
Descriptors: MW 348.36, ALogP 2.86, HBA 5, HBD 3, PSA 100.01, QED 0.53
Compound (SMILES): CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
InChIKey: RVSUUBHUMQJBEY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.01, ALogP 4.71, HBA 6, HBD 1, PSA 92.26, QED 0.39
Compound (SMILES): O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: QDFFHIGGEACNEW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.53, ALogP 5.15, HBA 6, HBD 0, PSA 77.24, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)C3CCCC3)ccc12
InChIKey: VKPINHOPIAUEAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.32, ALogP 3.23, HBA 3, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1
InChIKey: IFQGGAHTPJSUOS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.4, ALogP 1.1, HBA 5, HBD 3, PSA 92.35, QED 0.57
Compound (SMILES): CC(C)CC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: UUIVHXHNUPXEHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.5, ALogP 2.93, HBA 7, HBD 0, PSA 80.29, QED 0.76
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc3ccco3)ccc2n(C)c1=O
InChIKey: QJPSWHDBQJKCHN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.55, ALogP 1.04, HBA 8, HBD 2, PSA 132.41, QED 0.37
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)cc1
InChIKey: QPFAWZZMIDBGTK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.35, ALogP 3.68, HBA 6, HBD 1, PSA 84.5, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1OC
InChIKey: UJFDGGPUQFRGFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.78, ALogP 3.3, HBA 4, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)c([N+](=O)[O-])c1
InChIKey: SBOXXAVLXUWGLE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.38, ALogP 2.91, HBA 6, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)OCc1nc(O)c2sccc2n1
InChIKey: ZBYAFUVXGBOBGO-DUXPYHPUSA-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 381.21, ALogP 3.51, HBA 7, HBD 1, PSA 85.45, QED 0.55
Compound (SMILES): Cc1cccnc1CN1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1
InChIKey: DWCDGSFEAMUCGK-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 443.51, ALogP 3.46, HBA 7, HBD 0, PSA 84.59, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1)N(CCO)CCO
InChIKey: MFSDVTHDZNQWBH-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 423.92, ALogP 1.93, HBA 6, HBD 2, PSA 93.44, QED 0.68
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)ccc1F
InChIKey: NXCITKANNBRDQE-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 309.36, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.94