lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)cc1F
InChIKey: ZXKVXSMSUNSBFH-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.49, ALogP 5.29, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: DNTZIYOFPLYQIC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 378.44, ALogP 2.52, HBA 7, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIKey: LXLYYPHSTYECEY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.37, ALogP 3.84, HBA 3, HBD 2, PSA 63.13, QED 0.87
Compound (SMILES): CCCCc1nc2cc(C(=O)N3CCCC3)ccc2o1
InChIKey: DJOVCOZHNGPESE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.35, ALogP 3.41, HBA 3, HBD 0, PSA 46.34, QED 0.86
Compound (SMILES): O=P(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1CO)(c1ccccc1)c1ccccc1
InChIKey: ZRLGODLIBFRGGZ-PMOQBDJRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.42, ALogP 3.87, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): COc1ccc(OCc2nnc(S)n2Cc2ccco2)cc1
InChIKey: JWEQEZQZUGSODU-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 317.37, ALogP 2.8, HBA 7, HBD 1, PSA 62.31, QED 0.71
Compound (SMILES): Nc1cc(Cl)nnc1Cl
InChIKey: HODYDVHWWMTUEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 164, ALogP 1.37, HBA 3, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): Cc1ccc(CSc2nc(O)c3c(n2)CCC3)cc1
InChIKey: SEZPRMPVJMVCBV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-8 [IC50 Assay]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.37, ALogP 3.27, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc(NCCC#N)cc1
InChIKey: SUFDSOYDJABSBR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 176.22, ALogP 2.02, HBA 3, HBD 1, PSA 45.05, QED 0.71
Compound (SMILES): COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)OC
InChIKey: VJLFULLMGSFWKC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.36, ALogP 1.17, HBA 4, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)c3cccc(OC)c3)n2)cc1
InChIKey: RREUPKXYZDDYSR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.39, ALogP 3.47, HBA 6, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)c1ccccc1
InChIKey: TVNJLJAFGLMCRZ-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 275.69, ALogP 2.77, HBA 4, HBD 0, PSA 56.26, QED 0.49
Compound (SMILES): COc1ccc2nc(O)c(COC(=O)c3cccs3)cc2c1
InChIKey: BWGBOMOIPXXOKP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.35, ALogP 3.37, HBA 6, HBD 1, PSA 68.65, QED 0.75
Compound (SMILES): CCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O
InChIKey: MNLLTWRUVLQQFD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.69, ALogP 3.22, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1CC
InChIKey: LHEPIWXZPHSQBP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.27, ALogP 4.4, HBA 5, HBD 1, PSA 68.54, QED 0.77
Compound (SMILES): Sc1ccc2ccccc2c1CNCc1ccccc1
InChIKey: BLEHTALMHJHORQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.41, ALogP 4.42, HBA 2, HBD 2, PSA 12.03, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(C(=S)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: DNEJRDKDKMADQJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.44, ALogP 3.4, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): ON(CCc1ccncc1)Cc1ccccc1
InChIKey: DAZQDSHWDALZKB-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.3, ALogP 2.52, HBA 3, HBD 1, PSA 36.36, QED 0.8
Compound (SMILES): Oc1ccc(COC2CCN(Cc3ccccc3)C2)c2cccnc12
InChIKey: YRXUEMJSGQEUAU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.42, ALogP 3.73, HBA 4, HBD 1, PSA 45.59, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c(=O)c3ccccc32)cc1
InChIKey: FMXKVNMREUHGIO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 576.61, ALogP 3.82, HBA 8, HBD 2, PSA 120.66, QED 0.29
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)Nc2ccc(C)c(C)c2)c(C(=O)OC)c1C
InChIKey: WCDNEIJBGKEOTO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.47, ALogP 3.05, HBA 7, HBD 1, PSA 98.77, QED 0.78
Compound (SMILES): CCNc1nc(NCC)n2c(SC(C)C(=O)c3ccc(C)cc3)nnc2n1
InChIKey: DSCLKBVAIGHLDX-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 385.5, ALogP 3.05, HBA 9, HBD 2, PSA 97.1, QED 0.45
Compound (SMILES): Cc1ccc(OCCN2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIKey: FSCHTKXZGZZBEI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.53, ALogP 3.82, HBA 6, HBD 0, PSA 41.49, QED 0.67
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: VDZCXPLISFQLRE-SVAIFQIPSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.97, ALogP 6.48, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccccn1
InChIKey: VQLAVRJUCVTXQV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 201.25, ALogP 0.3, HBA 3, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): O=C(Cn1cncc1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1F
InChIKey: FCOXUHHBZBCQQX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.31, ALogP 3.24, HBA 5, HBD 1, PSA 90.06, QED 0.57
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC
InChIKey: KFIILRAASLPMCI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.43, ALogP -0.38, HBA 8, HBD 1, PSA 108.63, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: RMHHFZIWCLXRTA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.21, ALogP 2.64, HBA 3, HBD 1, PSA 67.51, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(C)ccc2ncccc12)C(C)C.O=CO.O=CO
InChIKey: JMNXKSSTGRYMDV-BAXKGXPZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 439.56, ALogP 2.22, HBA 5, HBD 3, PSA 103.43, QED 0.61
Compound (SMILES): O=C(Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21)NCC1CCCO1
InChIKey: FPWOPYLUNNQBHL-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 16736 nM (pChEMBL 4.78000020980835)
Descriptors: MW 396.4, ALogP 0.69, HBA 6, HBD 3, PSA 118.53, QED 0.51
Compound (SMILES): Cn1c2cc(Br)sc2c2cnn(Cc3c(F)cccc3Cl)c(=O)c21
InChIKey: UKHOTCUVWGHQDN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.7, ALogP 4.55, HBA 5, HBD 0, PSA 39.82, QED 0.47
Compound (SMILES): CCn1c(=O)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c(O)c2ccccc21
InChIKey: MRAKTDYGEUDRFM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.4, ALogP 2.13, HBA 7, HBD 2, PSA 106.22, QED 0.56
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2C)cc1
InChIKey: XHRHHHXIEIWKNQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.43, ALogP 2.83, HBA 5, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Br)cc1S(=O)(=O)N(C)C
InChIKey: DUXVAWPBMQIOOP-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 397.29, ALogP 3.26, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: UFFCTWJAUYAWNT-YTCPBCGMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.55, ALogP 5.2, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CCOCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: UOJAFJUTNPWYAC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.59, ALogP 0.67, HBA 8, HBD 2, PSA 128.5, QED 0.37
Compound (SMILES): COc1cc(OC)c(NC(S)=NCc2ccc(F)cc2)cc1Cl
InChIKey: IXEUBJPPVCDTMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.83, ALogP 4.39, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): CCCCCCCC(=O)NC1=NC(=O)C(C)(C)S1
InChIKey: GFOGJPFTUMFQCV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.4, ALogP 2.87, HBA 3, HBD 1, PSA 58.53, QED 0.75
Compound (SMILES): O=C(NCCCn1ccnc1)c1cn(Cc2ccc(F)cc2)nn1
InChIKey: YRNUCMHATLTWLR-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 328.35, ALogP 1.48, HBA 6, HBD 1, PSA 77.63, QED 0.67
Compound (SMILES): O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1
InChIKey: NVHBUVISLQXQMY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.74, ALogP 2.5, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1ccccc1C(F)(F)F
InChIKey: CHAUSTJCSTVCEQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.45, ALogP 5.61, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): Cc1nnc2c(N3CCN(CCO)CC3)nc3ccccc3n12
InChIKey: RTNNSJVHYJTFKT-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  57690 nM (pChEMBL 4.238999843597412)
Descriptors: MW 312.38, ALogP 0.7, HBA 7, HBD 1, PSA 69.79, QED 0.77
Compound (SMILES): CCOC(=O)n1c(=O)n(Cc2cccc(C)c2)c2ccccc21
InChIKey: PUBGOSURGOTCNE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.35, ALogP 3.16, HBA 5, HBD 0, PSA 53.23, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: VVGDUMKEFRADIM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.54, ALogP 5.39, HBA 6, HBD 2, PSA 85.47, QED 0.34
Compound (SMILES): O=c1c(Br)c(NCc2ccccc2)cnn1-c1ccc(F)cc1
InChIKey: WWHITYPJIXGMFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.21, ALogP 3.75, HBA 4, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CC1CC(NC(=O)Cc2ccc(Br)cc2)CC(C)(C)C1
InChIKey: NHSJKBWBXNSWLY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.29, ALogP 4.32, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIKey: VPMACHNUSJWIQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.92, ALogP 6.05, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIKey: UKXSUOUPBLUONA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.52, ALogP 3.05, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21
InChIKey: COBBNRKBTCBWQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.3, ALogP 2.93, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1C
InChIKey: XQMDTBRZVFGRGE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.3, ALogP 2.96, HBA 3, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccs1
InChIKey: ABELRIIRVNKAGM-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 429.49, ALogP 3.48, HBA 8, HBD 0, PSA 74.3, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)F)cc3)cc(O)c2c1
InChIKey: RPVWQFIPQQFZDG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 375.38, ALogP 3.44, HBA 6, HBD 1, PSA 93.56, QED 0.55
Compound (SMILES): CC(OC(=O)C1=COCCO1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: VZKQPWNEWJIXFF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.45, ALogP 0.47, HBA 8, HBD 1, PSA 120.47, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1
InChIKey: KBHZYUXTUBJGQF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.37, ALogP 2.6, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCn1nnc3ccccc3c1=O)n2CC
InChIKey: SCUJPVTYSJSYCR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.6, ALogP 2.94, HBA 9, HBD 0, PSA 102.98, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)NCc2ccco2)c1
InChIKey: ALHHMPRUZZNJEH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 215.25, ALogP 2.52, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): CCOC(=O)CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: JSYZNSFMQNVIBL-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 383.43, ALogP 3.76, HBA 8, HBD 1, PSA 82.57, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2)c2nonc12
InChIKey: FPCBQKODIUMKDZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.22, ALogP 2.87, HBA 6, HBD 1, PSA 94.09, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC
InChIKey: HVRDEPLCFBDXSG-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 362.33, ALogP 2.58, HBA 6, HBD 0, PSA 78.38, QED 0.78
Compound (SMILES): Cn1[nH]c(=O)c2ccccc2c1=O
InChIKey: RDVYNYHUUGFVQN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 176.18, ALogP 0.23, HBA 3, HBD 1, PSA 54.86, QED 0.62
Compound (SMILES): CCOc1ccc(N2C(=O)C3C(c4ccccc4)=NN(c4ccccc4)C3C2=O)cc1
InChIKey: WCMHVJXKHSMQGI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.46, ALogP 3.87, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: HZYOUKHXCBYDBT-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 369.83, ALogP 5.34, HBA 6, HBD 0, PSA 64.95, QED 0.44
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)c(C)c1
InChIKey: WLZWNNSWXNPSOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.44, ALogP 3.45, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): O=C1NC2(CCOc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: KEFFCQGFHVVOSI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.55, ALogP 1.43, HBA 6, HBD 1, PSA 113.09, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: GPCKZFBQUKPEKX-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 311.41, ALogP 4.53, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): CCCCCCC/C=C\CCCCCCCCC(=O)O
InChIKey: QXJSBBXBKPUZAA-HJWRWDBZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(S)=NC1c1c(OCC)ccc2ccccc12
InChIKey: GWPJDPSLVPAWPM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.5, ALogP 4.35, HBA 5, HBD 1, PSA 51.13, QED 0.62
Compound (SMILES): Cc1ccc(CCNC(=O)c2coc3nc4ccccc4nc23)cc1
InChIKey: VDPUFKSZYULOEQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.66, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)CCN2CCCCCC2)cc1
InChIKey: XTRSJHCXHOTQMJ-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 276.38, ALogP 2.9, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): c1c(CN2CCCCC2)n[nH]c1C1CCCCC1
InChIKey: XKNXSIOHXSOBAB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.39, ALogP 3.44, HBA 2, HBD 1, PSA 31.92, QED 0.89
Compound (SMILES): COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1
InChIKey: IGELAJYEOYKEOS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1nc2c(O)cccn2c2c1c(O)nc1ccccc12
InChIKey: JVMCRRNTQIVVCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.25, ALogP 1.81, HBA 6, HBD 2, PSA 87.72, QED 0.48
Compound (SMILES): O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LXINDZIEMNVCHR-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 569.11, ALogP 2.38, HBA 6, HBD 2, PSA 132.96, QED 0.51
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: OQXGEGPDPXAQRC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.57, ALogP 1.91, HBA 8, HBD 0, PSA 81.08, QED 0.59
Compound (SMILES): CNC(=O)c1cc2c(s1)CCCCCC2
InChIKey: LJPPDKFGWUSRRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.34, ALogP 2.77, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)o1
InChIKey: GDWSSDDJVPAHDO-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 290.3, ALogP 3.21, HBA 7, HBD 0, PSA 82.27, QED 0.53
Compound (SMILES): CSc1ccccc1NC(=O)c1cccs1
InChIKey: NCCPWFNQOMCGCY-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 249.36, ALogP 3.72, HBA 3, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(CCO)CC1
InChIKey: GADOVFQRPJMFDG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.39, ALogP 0.54, HBA 7, HBD 2, PSA 108.18, QED 0.52
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)N4CCOCC4)nc3)[nH]c2cc1C
InChIKey: XSXGAMUNZJYUDB-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.49, ALogP 3.19, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): COc1cc2nc(S)nc(NCc3cccs3)c2cc1OC
InChIKey: XUVPOLJJCCZTAG-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 333.44, ALogP 3.61, HBA 7, HBD 2, PSA 56.27, QED 0.55
Compound (SMILES): COc1ccc2oc(C(=O)c3ccccc3)c(NC(=O)CN3CCN(C)CC3)c2c1
InChIKey: HBINQTBNNVDNMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.47, ALogP 2.86, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1OC
InChIKey: KFXRJLCUOYZYCO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.41, ALogP 1.92, HBA 5, HBD 2, PSA 101.93, QED 0.74
Compound (SMILES): CC(=O)CC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: OSHMIKIYRAREFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 220.23, ALogP 0.7, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): CC(=O)c1ccc(N2CCCC2)c(F)c1
InChIKey: GETWGIMLYQVKIA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 207.25, ALogP 2.63, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCC(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: VAAIWPKVHSUHQG-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 261.35, ALogP 2.67, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIKey: CXQBYNYNKFOENH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.95, ALogP 5.14, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: JDMOWUFJDMRNHV-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 317.79, ALogP 2.6, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccc(F)cc2)cc1
InChIKey: FVNZLHHBPIIXEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.93, ALogP 4.9, HBA 6, HBD 1, PSA 76.88, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccccc1F
InChIKey: UTGKVWWQUXHNRC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.29, ALogP 3.57, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: QXRVNDCFCHMEAR-XDHOZWIPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2686, AID449726, AID488869]
Measurement: IC50 = 34166 nM (pChEMBL 4.46999979019165)
Descriptors: MW 432.86, ALogP 5.16, HBA 4, HBD 2, PSA 99.42, QED 0.4