lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1C
InChIKey: MNOXMJHPQSDMRM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.43, ALogP 2.56, HBA 4, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): Cn1c(=O)n(CCCOc2ccc(Br)cc2)c2ccccc21
InChIKey: VMTZIRKFICMYGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.24, ALogP 3.57, HBA 4, HBD 0, PSA 36.16, QED 0.65
Compound (SMILES): COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1
InChIKey: LOLOMNWJVUMOSO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.38, ALogP 2.58, HBA 6, HBD 1, PSA 81.93, QED 0.89
Compound (SMILES): Cc1cc(C)cc(Oc2cc(NC(=O)c3cn(C)nc3C)cc([N+](=O)[O-])c2)c1
InChIKey: BFIUOWAAWSBUTD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.4, ALogP 4.3, HBA 6, HBD 1, PSA 99.29, QED 0.53
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)c1c(O)nc2c(c1O)CCCC2
InChIKey: XIZBIYGADCFMNH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.37, ALogP 1.98, HBA 5, HBD 4, PSA 111.55, QED 0.68
Compound (SMILES): COc1ccc2c(c1)NC(C)(C)C=C2C.Cl
InChIKey: RWBSHMDSUUSHRI-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 203.28, ALogP 3.3, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CN1C(=O)C(=C(NCCN2CCCCC2)c2ccccc2Cl)C(=O)N(C)C1=O
InChIKey: ZBWFIHSQJBIIMT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.9, ALogP 2.18, HBA 5, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): Cc1cnc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)cc2)cn1
InChIKey: CCRULYBUUJWNAK-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 386.43, ALogP 4.19, HBA 3, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1
InChIKey: GZKIAFLMIQKHCK-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 342.38, ALogP 3.02, HBA 5, HBD 2, PSA 86.71, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OC)nc1
InChIKey: WNICLXBTHUYDLG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 68.63 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.4, ALogP 3.6, HBA 5, HBD 2, PSA 89.55, QED 0.69
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: YGOHUYTXVKNZTG-DZKIICNBSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 619.37, ALogP 0.06, HBA 8, HBD 5, PSA 220.06, QED 0.16
Compound (SMILES): ON1C2CCCCC2N(O)C1c1c(F)c(F)c(F)c(F)c1F
InChIKey: HTCXOWDCVVSXNB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.25, ALogP 3.09, HBA 4, HBD 2, PSA 46.94, QED 0.47
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)OC1c1cccnc1
InChIKey: HMRGIAXRUAXFMG-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 281.32, ALogP 2.63, HBA 4, HBD 0, PSA 54.79, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIKey: BRUXCWATIWJVFE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.83, ALogP 1.96, HBA 6, HBD 1, PSA 84.4, QED 0.82
Compound (SMILES): CCOc1cc(CNc2ccccc2)cc(Br)c1OCc1ccc(F)cc1
InChIKey: PIRHXOZNPDKPCL-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 430.32, ALogP 6.18, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): C=CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21
InChIKey: GMKOWJIRUQIASB-PFONDFGASA-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 434.32, ALogP 2.65, HBA 5, HBD 0, PSA 62.21, QED 0.53
Compound (SMILES): COc1ccc(C2(O)CC3CCC(C2)N3c2cc(C)nc(-c3ccccc3)n2)cc1
InChIKey: KWDYFRJIOOERNJ-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 401.51, ALogP 4.48, HBA 5, HBD 1, PSA 58.48, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)N/C=C/c2ccco2)cc1
InChIKey: BZOSAIGHYQGLQR-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.28, ALogP 3.08, HBA 3, HBD 2, PSA 63.5, QED 0.89
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cnccn4)C3)ccc2c1
InChIKey: VXISUSSAZKJFIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.43, ALogP 3.37, HBA 5, HBD 0, PSA 72.39, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NCCSc2snnc2C)cc1
InChIKey: FXFCHHRDTJAIRX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.42, ALogP 2.68, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(OC)c1.Cl
InChIKey: JPWZOACMTNGKCB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.53, ALogP 2.98, HBA 5, HBD 1, PSA 45.17, QED 0.63
Compound (SMILES): Cc1nn(C(C)C(=O)NCCCc2ccccc2)c(=O)c2cc3occc3n12
InChIKey: QUWPWWKCQMOYAM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.43, ALogP 2.86, HBA 6, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(O)nc2SC31
InChIKey: GBYMFODZINXBOP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.52, ALogP 2.41, HBA 7, HBD 2, PSA 107.8, QED 0.7
Compound (SMILES): Cl.Fc1ccc(COc2cccc(CNCc3ccncc3)c2)cc1
InChIKey: QZHVOLICZHAPDB-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 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccccc3OC)CC2)cc1
InChIKey: OFRBOPZVQOYGRS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.56, ALogP 1.35, HBA 7, HBD 1, PSA 97.41, QED 0.57
Compound (SMILES): COc1ccc(CCN2CC(C(=O)N(C)Cc3ccc(C)o3)CCC2=O)cc1
InChIKey: ZNXZKCBPQPFRLM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.48, ALogP 3.04, HBA 4, HBD 0, PSA 62.99, QED 0.74
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CSc2ncccn2)n1
InChIKey: TVQXBMBTJPALLI-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 341.4, ALogP 2.29, HBA 9, HBD 2, PSA 111.73, QED 0.51
Compound (SMILES): Cc1ccsc1/C=C1\SC(N)=NC1=O
InChIKey: NFDAWATZLGKCQD-DAXSKMNVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.31, ALogP 1.99, HBA 4, HBD 1, PSA 55.45, QED 0.74
Compound (SMILES): O=C(O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1
InChIKey: UBODBGNVTZRUBH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 326.74, ALogP 4.29, HBA 4, HBD 1, PSA 72.31, QED 0.77
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC
InChIKey: OEQXKYVYYFJOOH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.43, ALogP 3.82, HBA 7, HBD 1, PSA 83.09, QED 0.48
Compound (SMILES): CCn1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c(=O)c2ccc(C)nc21
InChIKey: YAFBYYSYGLRAMY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.46, ALogP 2.67, HBA 6, HBD 0, PSA 81.5, QED 0.76
Compound (SMILES): Cc1cc(C)c2nc(C(F)(F)F)c(C#N)c(N)c2c1
InChIKey: AIGYFVPRVIBIBS-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.24, ALogP 3.32, HBA 3, HBD 1, PSA 62.7, QED 0.79
Compound (SMILES): COCCn1nnnc1CN(Cc1cccnc1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: HNWJYCYYJRDPDS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.49, ALogP 2.18, HBA 10, HBD 1, PSA 111.31, QED 0.4
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O
InChIKey: JHNKULLKWAMGDU-DTQAZKPQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.48, ALogP 0.42, HBA 8, HBD 1, PSA 102.97, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C
InChIKey: ZXDTYEZLUWKLIA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.45, ALogP 2.08, HBA 8, HBD 2, PSA 111.28, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIKey: AXGIPDCMPXDLJU-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 364.4, ALogP 3.02, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CC1CCc2sc3ncnc(N4CCOCC4)c3c2C1
InChIKey: XHUWSVDPSMBJTG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.4, ALogP 2.65, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIKey: PZMDBJZEQMVYOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.32, ALogP 3.04, HBA 6, HBD 1, PSA 99.29, QED 0.57
Compound (SMILES): COc1ccccc1-n1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1
InChIKey: WDRTVZMVZVFSEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.59, ALogP 3.1, HBA 10, HBD 2, PSA 123.92, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OC)ccc1-2
InChIKey: WVMKPRBAQAFCBZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.39, ALogP 3.26, HBA 5, HBD 1, PSA 72.81, QED 0.57
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccc1
InChIKey: AXYLCOAYJVYTJP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.36, ALogP 4.53, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)s1)c1cccs1
InChIKey: FYOGLJTWSQKRSO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.42, ALogP 3.9, HBA 5, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): O=C(O)/C=C\c1ccccc1Oc1ccc(F)cc1
InChIKey: BXEPYPAITBZKTN-YHYXMXQVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 258.25, ALogP 3.72, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1cc(C(=O)NCC2COc3ccccc3O2)c2ccccc2n1
InChIKey: MULYRDALFJMAKM-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 334.38, ALogP 3.11, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2=C(C)OCCO2)CC1
InChIKey: GUYCIPVCNWNXND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.5, ALogP 3.46, HBA 5, HBD 0, PSA 65.07, QED 0.65
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2c[nH]nc2-c2ccccc2)CC1
InChIKey: OJIVNLDNODBATD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 403.53, ALogP 4.46, HBA 4, HBD 1, PSA 58.22, QED 0.59
Compound (SMILES): CCOc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1
InChIKey: ORTLTSSMRFZBQN-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 337.41, ALogP 3.1, HBA 7, HBD 0, PSA 65.19, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)c(C)c1
InChIKey: PDYXKVFRXISDCT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 15660 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.59, ALogP 4.59, HBA 7, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): CN(CC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1)CC1OCCO1
InChIKey: FRTDQSQZPWWSGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.39, ALogP 1.5, HBA 4, HBD 1, PSA 57.8, QED 0.91
Compound (SMILES): CC1CN(C(=O)CSc2nc3cc(Cl)ccc3o2)CC(C)O1
InChIKey: KCXVAMIEEGBUCE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.83, ALogP 3.21, HBA 5, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Oc1ccc2c(c1)OCO2
InChIKey: LFCPAFXYLLXVQY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.79, ALogP 2.84, HBA 6, HBD 0, PSA 78.9, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N)n3n2)cc1
InChIKey: LVCYTCRNJAGCFC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 254.29, ALogP 2.3, HBA 5, HBD 1, PSA 65.44, QED 0.76
Compound (SMILES): COc1ccc(CN2CN=C(Nc3nc4ccccc4s3)NC2)cc1
InChIKey: GZNBOCCVKCPZCY-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.45, ALogP 3.09, HBA 7, HBD 2, PSA 61.78, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CCl
InChIKey: GEACTTPEMXZJFB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 207.66, ALogP 2.9, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): COC(=O)c1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc(C(=O)OC)c1
InChIKey: CZQZRGWTZWIFML-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 373.36, ALogP 1.72, HBA 6, HBD 2, PSA 119, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: VXRNZZQITRRJGV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 4.07, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCCC2
InChIKey: SGKYVDBMNZZYFY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.53, ALogP 3.98, HBA 6, HBD 1, PSA 89.57, QED 0.79
Compound (SMILES): CC(/C=C1\SC(=S)N(NC(=O)c2ccccc2C)C1=O)=C\c1ccccc1
InChIKey: VCNPRSNVRDYLPB-COVZNBLNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.52, ALogP 4.49, HBA 4, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCc1c(C(=O)O)[nH]c2ccc(Br)cc12
InChIKey: VDWBOEDWXSJGGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.11, ALogP 3.19, HBA 1, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc(F)c(C)c3)cs2)n1
InChIKey: KOUHBYHVJLBJNC-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 299.37, ALogP 4.7, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCC(=O)O)c1
InChIKey: SVFLBICTLAHTAV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.27, ALogP 1.06, HBA 6, HBD 2, PSA 119, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccccc2F)c1
InChIKey: YOQYFKVUZQTHTF-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 389.41, ALogP 2.55, HBA 8, HBD 1, PSA 91.16, QED 0.62
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1c1cccc([N+](=O)[O-])c1
InChIKey: ZAMCDBWUAJITLA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.25, ALogP 2.79, HBA 5, HBD 1, PSA 97.51, QED 0.52
Compound (SMILES): CC(C)CCn1c(O)c(N=Nc2ccccn2)c2ccccc21
InChIKey: HZKZVYYVWBXIHM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.39, ALogP 5.2, HBA 5, HBD 1, PSA 62.77, QED 0.66
Compound (SMILES): O=C(NN1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIKey: VPHDBLXBWXRYDC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.28, ALogP 4.19, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): OC(CNCc1ccc(Cl)cc1)C(F)(F)F
InChIKey: DBDUZHCCIBXHPL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.65, ALogP 2.35, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2ccc3ccccc32)n1
InChIKey: YXVBDBIZZOBMQL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.35, ALogP 2.52, HBA 4, HBD 1, PSA 42.98, QED 0.79
Compound (SMILES): CCN(CC)CC(O)c1ccc(C2CCCC2)cc1.Cl
InChIKey: DENQSSCWQVWPAU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.41, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COCCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: KTCVBLHCGVCKDG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 0.57, HBA 6, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): CCN1C(=O)/C(=C(/C#N)c2nc3ccccc3[nH]2)c2ccccc21
InChIKey: HRGZIBYEALVNND-LGMDPLHJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.35, ALogP 3.36, HBA 3, HBD 1, PSA 72.78, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3cc(OC)ccc3OC)n3nnnc3N2)cc1
InChIKey: JXTCSMVOHMBOSO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.41, ALogP 2.85, HBA 8, HBD 1, PSA 83.32, QED 0.74
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(-c2nnc(S)n2-c2cccc(Cl)c2)c1
InChIKey: RTVVFNAMEYPZDD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.8, ALogP 4.09, HBA 6, HBD 1, PSA 73.85, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NYPMNIUMHOXFLE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.41, ALogP 2.86, HBA 6, HBD 1, PSA 111.01, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)CSc1ccc(Cl)cc1)C(C)C
InChIKey: RMZFPBSMQNZROV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.87, ALogP 4.23, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CN(CCOCCOc1ccc2ccccc2c1)Cc1ccccc1
InChIKey: NUPKHJHZBWQOOF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.37, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccccc1
InChIKey: TYCRYRMAZFGELQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.43, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): CN1C(=O)C(=Cc2cccnc2)C(=O)N(C)C1=O
InChIKey: JXXKEAALXYOFCD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.24, ALogP 0.52, HBA 4, HBD 0, PSA 70.58, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)N2CCCc3ccccc32)c(OC)c1
InChIKey: VMKCJRPLRPVMTD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.37, ALogP 3.69, HBA 3, HBD 1, PSA 50.8, QED 0.94
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCN1CCOCC1
InChIKey: LPJNRCDQQFNWTI-SDXDJHTJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.04, ALogP 3.16, HBA 6, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CC(NC(=O)c1cccs1)c1nnc(S)n1C
InChIKey: BWUNJZSZVJYEMM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.37, ALogP 1.66, HBA 6, HBD 2, PSA 59.81, QED 0.83
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1
InChIKey: CGLWSFSZUQXNLM-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 413.45, ALogP 4.62, HBA 6, HBD 1, PSA 68.02, QED 0.45
Compound (SMILES): O=C(NCCCn1ccnc1)c1nc(Cn2cc(Br)cn2)no1
InChIKey: XJRXESLJGATFMU-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 380.21, ALogP 1.09, HBA 8, HBD 1, PSA 103.66, QED 0.62
Compound (SMILES): COc1cc(Nc2ncnc(N)n2)cc(OC)c1
InChIKey: RNNWPZQYCVISAL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 247.26, ALogP 1.21, HBA 7, HBD 2, PSA 95.18, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)Cn2cnc3ccccc32)ccc1C
InChIKey: XXPBNKDRRAZRQT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.54, ALogP 2.56, HBA 7, HBD 1, PSA 110.6, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C1c3ccccc3CCN1C2=O
InChIKey: RFZAGGHVOYUNHE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.52, ALogP 3.95, HBA 6, HBD 1, PSA 86.33, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIKey: CFCVXHNMJCZDKM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 340.81, ALogP 3.87, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CC2)s1
InChIKey: UNATYOBGRDFSKY-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 296.4, ALogP 1.73, HBA 5, HBD 2, PSA 83.98, QED 0.8
Compound (SMILES): CCOC(=O)C(NC(=O)NCc1cccc(C(F)(F)F)c1)(OCC)C(F)(F)F
InChIKey: GBOSQCSVIWCVHN-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 416.32, ALogP 3.36, HBA 4, HBD 2, PSA 76.66, QED 0.41
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: QYHMIQPMEVRZSN-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 283.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1cccc(CNc2ccc([N+](=O)[O-])cc2C)c1
InChIKey: PUGDKZBPMHPDOZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.3, ALogP 3.52, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): N#CC(Br)Br
InChIKey: NDSBDLSWTGLNQA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 198.84, ALogP 1.63, HBA 1, HBD 0, PSA 23.79, QED 0.54