lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: RWPZEPUIXXJECQ-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 363.33, ALogP 1.86, HBA 7, HBD 1, PSA 120.24, QED 0.49
Compound (SMILES): COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cccc(Cl)c4Cl)c(C)c(C)cc32)c1
InChIKey: XIQNMPBVZBZIAP-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 490.41, ALogP 5.82, HBA 5, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1OC
InChIKey: WCQJNJOLOSPTAN-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 367.49, ALogP 3.08, HBA 5, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): O=C(O)c1ccc(N[C@H](c2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: PSCFZETTYRDCRM-HXUWFJFHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.41, ALogP 4.84, HBA 4, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): CC1CCCC(n2c(=S)[nH]c3ccccc3c2=O)C1C
InChIKey: CVVSRXDHFVSJEK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.42, ALogP 4.06, HBA 3, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): O=C(C1CCC(=O)N1Cc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: QAVZCCLTOANXKU-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.35, ALogP 3.83, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C
InChIKey: GPSAWWSGWSTGLG-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 415.52, ALogP 5.88, HBA 4, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C/NC2CC3CCC2(C)C3(C)C)C1=O
InChIKey: CZDQBOZKBPDLHX-QBFSEMIESA-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 347.46, ALogP 2.55, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CSc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: JYAFOPOPHFBJLC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.34, ALogP 4.18, HBA 3, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccc(Br)cc1
InChIKey: CRIUXIIBRNJOND-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.41, ALogP 4.17, HBA 5, HBD 3, PSA 66.05, QED 0.31
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1OC
InChIKey: GPLPCWLLUMLZQI-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 593.08, ALogP 3.92, HBA 8, HBD 2, PSA 120.66, QED 0.26
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: KMXKFKJVHNBQET-FQEVSTJZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.43, ALogP 4.64, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): CCN1C(=O)/C(=C2/C=Cc3cc(C)ccc3N2CC)N(C)C1=S
InChIKey: IQSZMWORGMHPTL-FOCLMDBBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.45, ALogP 3.14, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): OC(CCN1CCOCC1)(c1ccc(Cl)cc1)C1CCCCC1
InChIKey: WWXFMWHVRFPDMU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.89, ALogP 3.83, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Oc1cccc2ccccc12
InChIKey: DWMKFHNGYSTTPN-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 269.26, ALogP 3.27, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): O=C1C(Cc2c[nH]cn2)NC(=S)N1c1ccccc1
InChIKey: BANMZNRKVSFJBK-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.33, ALogP 1.24, HBA 3, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): O=C(CCCCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O)NCc1ccco1
InChIKey: XQNKDDWGAYFBBO-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 489.6, ALogP 4.84, HBA 7, HBD 1, PSA 94.2, QED 0.13
Compound (SMILES): NC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: IXJAPUJTRAMLQN-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7830 nM (pChEMBL 5.105999946594238)
Descriptors: MW 227.27, ALogP 2.92, HBA 2, HBD 3, PSA 67.15, QED 0.75
Compound (SMILES): COc1ccccc1OCCCOc1c(Cl)cc(C)cc1Cl
InChIKey: XSDOKLPXTHIBOK-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 341.23, ALogP 5.16, HBA 3, HBD 0, PSA 27.69, QED 0.65
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: BBGBCWNGGXINIF-LICLKQGHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 425.52, ALogP 6.25, HBA 2, HBD 1, PSA 46.17, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: VYZOLMCKAXIWFJ-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 285.35, ALogP 3.9, HBA 4, HBD 1, PSA 68.06, QED 0.68
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1
InChIKey: FUMUQFGFJALFJP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 267.28, ALogP 3.21, HBA 3, HBD 1, PSA 65.46, QED 0.79
Compound (SMILES): O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1CCCO1
InChIKey: ONXNENGRKIRMCB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.8, ALogP 2.89, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: MNZAQCDWFYHSAJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.5, ALogP 3.67, HBA 6, HBD 1, PSA 78.25, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: WJEGUJCOTMRGFR-JLHYYAGUSA-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 448.49, ALogP 5.59, HBA 8, HBD 1, PSA 122.06, QED 0.18
Compound (SMILES): CN1Cc2sc(N)c(C#N)c2CC1(C)C.Cl
InChIKey: GDJSGLXZCMICNS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 221.33, ALogP 1.97, HBA 4, HBD 1, PSA 53.05, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(CN2CCCC(O)C2)c(O)c(C(C)(C)C)c1
InChIKey: HGRBTDSPWFDKLU-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 319.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): COc1ccc(-c2cn3cc(C)ccc3n2)cc1F
InChIKey: BKKCRNAPVHDICT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.28, ALogP 3.46, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): CCN1CCN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC1
InChIKey: JIXXDSXYICGICA-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 359.43, ALogP 2.54, HBA 6, HBD 0, PSA 53.74, QED 0.41
Compound (SMILES): CCc1ccc(-n2c(SCc3ccccc3C)nc3[nH]ncc3c2=O)cc1
InChIKey: CNDALLATMBHCSZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.49, ALogP 4.27, HBA 5, HBD 1, PSA 63.57, QED 0.42
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1O
InChIKey: OAWLITOZLRAKJG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5579.17 nM (pChEMBL 5.25)
Descriptors: MW 380.38, ALogP 4.06, HBA 7, HBD 3, PSA 112.66, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)c2c1
InChIKey: PKZYRHFEKYGKNJ-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 548.69, ALogP 3.56, HBA 7, HBD 2, PSA 136.98, QED 0.4
Compound (SMILES): Cc1ccc(C2CCN(C(=O)Nc3ccccc3)C2)cc1
InChIKey: AQAHUNCWGUYMGM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.37, ALogP 4.02, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1cccc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)c1
InChIKey: UREVJWGMFDQGHP-VBKFSLOCSA-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 317.34, ALogP 3.74, HBA 3, HBD 1, PSA 67.26, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)cc1
InChIKey: QYQAMHSXJSIXIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.46, ALogP 4.01, HBA 5, HBD 1, PSA 71.01, QED 0.56
Compound (SMILES): c1csc(CSc2nc3ccccc3s2)c1
InChIKey: BHSZYUPWABCLRW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.41, ALogP 4.65, HBA 4, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Cc1cccc2cc(C#N)c(SCCN3CCCCC3)nc12.Cl
InChIKey: UUMGCUSERRNLJL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.45, ALogP 3.99, HBA 4, HBD 0, PSA 39.92, QED 0.8
Compound (SMILES): CCOC(=O)c1sc2nc(CSCC(=O)OCc3ccc(C(=O)OC)o3)nc(O)c2c1C
InChIKey: ROCDSTISGVINIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.52, ALogP 3.24, HBA 12, HBD 1, PSA 138.05, QED 0.36
Compound (SMILES): CCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2ccccc2[nH]1
InChIKey: ULSCMDQVFOATJJ-LGMDPLHJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.46, ALogP 4.87, HBA 4, HBD 1, PSA 64.94, QED 0.61
Compound (SMILES): CC(=O)Oc1ccc(Nc2ccccc2)cc1
InChIKey: NKTAIXUWRAJQFA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 227.26, ALogP 3.36, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2oc3cc(C)cc(C)c3c2C)CC1
InChIKey: YHHCKDRRVYAGKY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.47, ALogP 4.33, HBA 4, HBD 0, PSA 45.92, QED 0.68
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21
InChIKey: KYKRDWMFIVDTJX-MSUUIHNZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.52, ALogP 1.91, HBA 8, HBD 1, PSA 108.91, QED 0.4
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2Nc2ccc3c(c2)OCCO3)ccc1O
InChIKey: FORWZMHKVUGVDT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.86, ALogP 4.88, HBA 7, HBD 2, PSA 77.25, QED 0.49
Compound (SMILES): Cc1nc(S)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1
InChIKey: HBBBOKGZOSQNAT-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.43, ALogP 4.47, HBA 4, HBD 2, PSA 65.78, QED 0.69
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccccc2c3N)c1.O=C(O)C(=O)O
InChIKey: YSDUPDLKCLZQNR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.36, ALogP 3.82, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccccc2)cc1
InChIKey: JLTGEHTYNHUIRG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 435.61, ALogP 4.84, HBA 4, HBD 2, PSA 55.81, QED 0.65
Compound (SMILES): CC1CC(c2ccccc2)n2nc(NC(=O)CCc3ccccc3)nc2N1
InChIKey: AYPOGAKWEVZOEN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.45, ALogP 3.64, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2cn(S(=O)(=O)c3ccc(Cl)cc3)nc2N)c1
InChIKey: BDNFTYIAYLWGGU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.81, ALogP 2.89, HBA 6, HBD 1, PSA 101.77, QED 0.78
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccccc3CN(C)C)nc3ccccc23)c1
InChIKey: DAWIDRXDVFITRO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 5.28, HBA 4, HBD 1, PSA 41.05, QED 0.49
Compound (SMILES): COc1cccc(C2CC(c3ccc(C)cc3)Nc3nc(N)nn32)c1
InChIKey: HDGTYKLDUYYOSL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 335.41, ALogP 3.32, HBA 6, HBD 2, PSA 77.99, QED 0.77
Compound (SMILES): Nc1ccccc1Oc1ccc2ccccc2c1
InChIKey: KNYWJNQPNWFFHH-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 235.29, ALogP 4.21, HBA 2, HBD 1, PSA 35.25, QED 0.67
Compound (SMILES): CN1C(=O)C(=Cc2ccc(N3CCCCCC3)o2)C(=O)N(C)C1=S
InChIKey: VTBXTOVUJVGTSP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.44, ALogP 2.26, HBA 5, HBD 0, PSA 57, QED 0.47
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1
InChIKey: VDOSSGVQBZJPRO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 478.57, ALogP 3.78, HBA 8, HBD 2, PSA 102.25, QED 0.46
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccc(C)cc4)c(=O)c3c2)c1
InChIKey: CNTMMEICFXFSRP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.57, ALogP 3.62, HBA 5, HBD 3, PSA 117.36, QED 0.35
Compound (SMILES): Cc1ccc(OP(=O)(Oc2ccc(C)cc2)N2C=Cc3ccccc3[C@H]2C#N)cc1
InChIKey: NFXWVIKRJLDWAX-XMMPIXPASA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.42, ALogP 6.42, HBA 4, HBD 0, PSA 62.56, QED 0.45
Compound (SMILES): CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(Cl)cc2)S1
InChIKey: ZAKMNXNKYSLRSY-YRNVUSSQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 341.84, ALogP 3.61, HBA 5, HBD 0, PSA 55.73, QED 0.62
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccc(C(C)(C)C)cc3)cs2)n1
InChIKey: UEPXYDMWYLQACE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 339.51, ALogP 5.16, HBA 4, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(C)ccc3n2)cc1
InChIKey: DOEHCDRFBSIAMJ-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 362.43, ALogP 3.69, HBA 4, HBD 0, PSA 51.66, QED 0.71
Compound (SMILES): Cc1ccc(SCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: KCLMKEIECGCIDX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.49, ALogP 2.05, HBA 5, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)NN)c(-n3cccc3)c12
InChIKey: FFDJBIILJUKIRK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.39, ALogP 2.15, HBA 6, HBD 2, PSA 82.17, QED 0.44
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JTUINJHDTNXECT-IWWXRALLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.58, ALogP 6.67, HBA 2, HBD 2, PSA 58.2, QED 0.23
Compound (SMILES): COc1ccc(-c2csc(-c3cc4ccccc4oc3=N)n2)cc1
InChIKey: WZPKIPXIOLOHFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.4, ALogP 4.71, HBA 5, HBD 1, PSA 59.11, QED 0.59
Compound (SMILES): CCOc1cc(CNn2cnnc2S)cc(Cl)c1OCc1ccccc1F
InChIKey: TTWGIMNHGYQWQX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.89, ALogP 4.08, HBA 7, HBD 2, PSA 61.2, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2noc3c2CCCC3)c1
InChIKey: LDDXMZWQIOALNQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.31, ALogP 3.01, HBA 4, HBD 1, PSA 72.2, QED 0.88
Compound (SMILES): COC(=O)c1ccc(Sc2ccc(C)cc2)c(N)c1
InChIKey: DYXXOGCBRPLSFU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.36, ALogP 3.52, HBA 4, HBD 1, PSA 52.32, QED 0.69
Compound (SMILES): O=C(NCCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1
InChIKey: SDFDTRCIMNYHAI-CJLVFECKSA-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 494.35, ALogP 4.49, HBA 4, HBD 2, PSA 101.34, QED 0.27
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)NCc1ccccc1Br
InChIKey: ZFLPDMLARUAPFU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.18, ALogP 1.72, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc(C)cc(O)n1
InChIKey: VYXKATGJKODPQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 394.45, ALogP 2.52, HBA 9, HBD 3, PSA 138.29, QED 0.18
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: CIRWZGGESKUJHD-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 477.56, ALogP 2.03, HBA 6, HBD 1, PSA 120.93, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)cc1
InChIKey: CFLWEGVGTKRSKY-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 386.43, ALogP 4.88, HBA 4, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c(C)n[nH]c2-c2ccc(O)cc2O)cc1
InChIKey: UZXZPENETHYBIN-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. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.39, ALogP 4.16, HBA 6, HBD 3, PSA 104.67, QED 0.56
Compound (SMILES): Cc1ccc(O)c(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1
InChIKey: FBRYVVCLVKYXPC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.42, ALogP 4.89, HBA 6, HBD 2, PSA 88.25, QED 0.33
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCC3COc4ccccc4O3)c2)cc1
InChIKey: DQTCCSHHPGMCMH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.52, ALogP 3.76, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): Cc1ccc(C2CC2C(=O)NN=C(S)Nc2cccc(C)c2)cc1
InChIKey: ZWQAAAAGSDREOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.46, ALogP 3.84, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): Cc1cccc(C2=Nc3c(c(=O)[nH]c(=O)n3-c3ccc(F)cc3)C(C(F)(F)F)(C(F)(F)F)N2)c1
InChIKey: BRBFGWMPLCCHKY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 486.35, ALogP 3.97, HBA 5, HBD 2, PSA 79.25, QED 0.54
Compound (SMILES): COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)nn1
InChIKey: GRXRJPXJJFJKST-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.29, ALogP 2.44, HBA 5, HBD 0, PSA 72.39, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1
InChIKey: DQFOANFRJRRJHG-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 324.34, ALogP 1.57, HBA 7, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: QWCRQEPHTAQVKI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.57, ALogP 3.25, HBA 6, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): CCOc1ccc(CN(Cc2ccco2)C(c2cccs2)c2nnnn2C(C)(C)C)cc1
InChIKey: XZDFNIDCZGYSMU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.6, ALogP 5.27, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCC2(CC1)OCCO2
InChIKey: RWTQLBCLTRYZHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.44, ALogP 3.88, HBA 4, HBD 0, PSA 51.66, QED 0.68
Compound (SMILES): N#C/C(=C\C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccccc1F
InChIKey: UZIJVCHJJSDCHH-UFDHTVHMSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 474.49, ALogP 4.59, HBA 6, HBD 1, PSA 108.5, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AMWSWALKGNCXCX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.57, ALogP 1.99, HBA 8, HBD 1, PSA 84.11, QED 0.39
Compound (SMILES): CCn1c(S)nnc1CCn1c2ccccc2c2ccccc21
InChIKey: ZVBADQKLRMSUAP-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 322.44, ALogP 3.94, HBA 5, HBD 1, PSA 35.64, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(O)cc2O)cc1
InChIKey: PWZUZESHLMHRJI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.37, ALogP 2.45, HBA 5, HBD 2, PSA 91.67, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: RRHUDFOAHDZFEF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.48, ALogP 1.98, HBA 5, HBD 0, PSA 83.99, QED 0.76