lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3cccs3)cc2s1
InChIKey: XHPANPSWPBPVDJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.61, ALogP 6.1, HBA 7, HBD 1, PSA 60.45, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: OSPIDPFZYXYNBW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 434.39, ALogP 4.62, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIKey: KYTIPFIEVHQPMK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 293.34, ALogP 4.18, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccc3ncsc3c2)c1C
InChIKey: OGEKCXYTPUHFPV-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 372.45, ALogP 3.4, HBA 7, HBD 0, PSA 70.42, QED 0.47
Compound (SMILES): COCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2
InChIKey: XLYQFJASWDCIAH-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 376.5, ALogP 2.9, HBA 7, HBD 0, PSA 61.19, QED 0.42
Compound (SMILES): CCCCCCc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2oc1=O
InChIKey: TZBDNQFYNGKIER-QHCPKHFHSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 465.55, ALogP 4.42, HBA 5, HBD 2, PSA 105.84, QED 0.3
Compound (SMILES): O=C(CCOc1ccccc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIKey: HUZXHYJUDMLLDY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 407.47, ALogP 4.83, HBA 5, HBD 0, PSA 55.32, QED 0.44
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZARBMGXIZPSUAL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 148000 nM (pChEMBL 3.8299999237060547)
Descriptors: MW 279.32, ALogP 1.59, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C
InChIKey: PLOGGYYYHABPQC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.56, ALogP 5.59, HBA 6, HBD 1, PSA 73.22, QED 0.38
Compound (SMILES): Cc1cc(C(=O)NC(CC(C)C)C(=O)O)cc(C)c1[N+](=O)[O-]
InChIKey: WWJXWLZSRMJTTR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.33, ALogP 2.44, HBA 4, HBD 2, PSA 109.54, QED 0.62
Compound (SMILES): Cc1ccccc1Cn1cnc2ccccc21
InChIKey: GETYEVYLAYFLNQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 222.29, ALogP 3.39, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: DDWSMYWTXCCWEV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.27, ALogP 2.71, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1cccs1
InChIKey: GCEVZWSXSWVMCX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 3.7, HBA 7, HBD 2, PSA 97.12, QED 0.52
Compound (SMILES): Cc1ccc([N+](=O)[O-])c2c1C(N1CC(C)OC(C)C1)C(C)(C)O2
InChIKey: KXNOTNFTDYFDHS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 320.39, ALogP 3.22, HBA 5, HBD 0, PSA 64.84, QED 0.62
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1NS(=O)(=O)Cc1ccccc1
InChIKey: FJKITZUHDWDXNT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.37, ALogP 2.81, HBA 3, HBD 3, PSA 99.26, QED 0.67
Compound (SMILES): COc1cc(/C=C/c2cc[n+](C)cc2)ccc1OCC(=O)Nc1ccccc1.[I-]
InChIKey: RTVAJIBQDXOPTH-HRNDJLQDSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.45, ALogP 3.71, HBA 3, HBD 1, PSA 51.44, QED 0.64
Compound (SMILES): CCOc1ncccc1C(=O)OCc1ccc(Cl)cc1
InChIKey: AVBXMBJNQOCVPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.73, ALogP 3.49, HBA 4, HBD 0, PSA 48.42, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PYKCRUNZXSHNNK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.57, ALogP 2.17, HBA 9, HBD 1, PSA 94.16, QED 0.57
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)OCC(=O)c1cccc(Cl)c1
InChIKey: QYGVOTBYSSTENX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.8, ALogP 2.76, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1cccc(Cl)c1Cl)C2=O
InChIKey: HRKJPXBXOKWMRX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.15, ALogP 3.01, HBA 4, HBD 1, PSA 80.47, QED 0.64
Compound (SMILES): CCc1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1
InChIKey: QZMWIKRHYGFVIO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 357.45, ALogP 3.22, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCCOC(C)C)ccc2Sc2ccccc21
InChIKey: YKEXPJRZPYKXOF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.56, ALogP 5.62, HBA 4, HBD 1, PSA 50.69, QED 0.59
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)C(O)(C(F)(F)F)C1
InChIKey: RRFNBODQRSSBGR-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 425.37, ALogP 2.93, HBA 7, HBD 1, PSA 113.86, QED 0.6
Compound (SMILES): Cc1onc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1[N+](=O)[O-]
InChIKey: MRLCOQNXYQPSLO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.34, ALogP 2.96, HBA 7, HBD 1, PSA 122.06, QED 0.68
Compound (SMILES): CCOc1ccc2nc(NN=C3C(=O)CC(C)(C)CC3=O)sc2c1
InChIKey: CARJVTQRCWBGLT-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 345.42, ALogP 3.42, HBA 7, HBD 1, PSA 80.65, QED 0.86
Compound (SMILES): Cc1cc(C)n(-c2cc(Oc3ccccc3)ncn2)n1
InChIKey: KZORPCLZUJLPSQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 3.07, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): CCCCn1c(Nc2ccccc2)nc2ccccc21
InChIKey: RRKDBOSSTWPQFA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.36, ALogP 4.58, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): O=C1CC[C@](CCc2nc3ccccc3[nH]2)(c2ccccc2)C(=O)N1
InChIKey: OHTDGHYHQJUUAZ-HXUWFJFHSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.39, ALogP 2.87, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): COc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1
InChIKey: DYZBRVLKPVJSOO-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 333.43, ALogP 3.63, HBA 5, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CC(C)CNc1nc(=O)n(-c2ccc(F)cc2)c(=O)[nH]1
InChIKey: WVHPHJCKBJNIOG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.29, ALogP 1.13, HBA 5, HBD 2, PSA 79.78, QED 0.88
Compound (SMILES): Cc1ccc(O)c(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1
InChIKey: JVGYVWIHLXCCDF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.39, ALogP 4.66, HBA 5, HBD 2, PSA 95.96, QED 0.39
Compound (SMILES): Oc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1
InChIKey: MTMNCZKFTUQNJT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.38, ALogP 4.01, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): Oc1ccccc1-c1nc(N2CCN(Cc3ccccc3)CC2)c2ccccc2n1
InChIKey: XVVUHZORNXTAFG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.49, ALogP 4.32, HBA 5, HBD 1, PSA 52.49, QED 0.56
Compound (SMILES): CCc1ccc(CCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)o1
InChIKey: KUVALWKDLVTCGG-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 374.89, ALogP 5.11, HBA 4, HBD 1, PSA 55.13, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)c(OC)c1
InChIKey: ACTBSJGLTJAYAN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.52, ALogP 2.39, HBA 7, HBD 1, PSA 102.76, QED 0.6
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N(Cc4ccco4)C4CCCCC4)c3c2c1
InChIKey: ZMFNSZSNFQSKRQ-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 419.48, ALogP 4.41, HBA 6, HBD 0, PSA 81.48, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1cccc(O)c1
InChIKey: UVPDKBTVSFHGAI-CMDGGOBGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cnccn1
InChIKey: APRJAJPTHIYMSN-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 249.27, ALogP 2.88, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CSc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: AEAQKTAUEMPISV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.55, ALogP 4.12, HBA 5, HBD 1, PSA 55.51, QED 0.44
Compound (SMILES): COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)C3CC3)cc12
InChIKey: AEKHQGROCJONKV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 2.61, HBA 6, HBD 0, PSA 66.76, QED 0.46
Compound (SMILES): Fc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: BGBXXNPRFBJTOU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 360.48, ALogP 4.73, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): Cc1ccc(N/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1
InChIKey: CUWBMKFSJCNQSC-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.42, ALogP 4.36, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)cc1
InChIKey: DMKLDRHNNLVUFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 2.19, HBA 6, HBD 1, PSA 92.37, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: GBAMHVNDWHYNBF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.5, ALogP 5.06, HBA 5, HBD 1, PSA 92.51, QED 0.33
Compound (SMILES): O=C(O)C1Sc2nc(O)sc2C2c3cc(Cl)ccc3OC(=O)C12
InChIKey: GLRLETCXFWLLIY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.81, ALogP 2.73, HBA 7, HBD 2, PSA 96.72, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1NC(=O)c1ccco1
InChIKey: LWHIZULWZAZXKX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.41, ALogP 4.36, HBA 5, HBD 2, PSA 101.4, QED 0.37
Compound (SMILES): COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2
InChIKey: RCLFRVZNHRFQGE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.21, ALogP 4.44, HBA 7, HBD 2, PSA 102.29, QED 0.53
Compound (SMILES): CC(=O)NCCCOc1ccccc1
InChIKey: SOVJDRLQCAAXJK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.59, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)n1
InChIKey: XRYKVSNGPMTOOK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 349.2, ALogP 2.74, HBA 5, HBD 1, PSA 89.26, QED 0.92
Compound (SMILES): CC(C)(C)OOC(=O)c1ccccc1
InChIKey: GJBRNHKUVLOCEB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 194.23, ALogP 2.57, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccccc1
InChIKey: AHPQZCDAMIJFNI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 = 29950 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.44, ALogP 2.65, HBA 7, HBD 0, PSA 65.6, QED 0.51
Compound (SMILES): Cc1ccc(OCC(=O)N(C)CCc2ccccn2)cc1
InChIKey: RAKDXZONJQBIGU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.36, ALogP 2.47, HBA 3, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Cc1cccc(NCc2ccccc2O)c1
InChIKey: NBAMMAUECPRAGS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(O)CCCC2=N1
InChIKey: WBAMGZSSYGJFAC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.43, ALogP 3.61, HBA 6, HBD 1, PSA 81.01, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1
InChIKey: CVVTWVJFTXMTEF-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 402.43, ALogP 1.8, HBA 6, HBD 2, PSA 127, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccncc2)CC1
InChIKey: FJIJSEUXOHJXIW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.83, ALogP 2.74, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: OEPSPKUXYVLHDI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.53, ALogP 3.97, HBA 6, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccncc3)o2)cc1
InChIKey: CCJJXZYERJXKRY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.29, ALogP 2.69, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(CCC1CCCN(C(=O)C2=CCCCC2)C1)N1CCN(c2ccccn2)CC1
InChIKey: YEZHJFKPYKQBHQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.56, ALogP 3.25, HBA 4, HBD 0, PSA 56.75, QED 0.75
Compound (SMILES): Cc1cc(Cl)nc2ccc(Cc3ccc4nc(Cl)cc(C)c4c3)cc12
InChIKey: RVHRUJSUMLKIHE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.28, ALogP 6.3, HBA 2, HBD 0, PSA 25.78, QED 0.39
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccc(Cl)cc3)c2C)no1
InChIKey: QPPVPRWFXCWFPI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.91, ALogP 3.99, HBA 9, HBD 0, PSA 91.63, QED 0.34
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: ZHYPLTMUXXKYEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.63, ALogP 3.58, HBA 6, HBD 1, PSA 57.58, QED 0.37
Compound (SMILES): C(#Cc1c(-c2ccsc2)sc2ccccc12)c1ccsc1
InChIKey: OICRLZVMYWTEEW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.48, ALogP 6.09, HBA 3, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CC1CCCN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=S)[nH]c3c2)C1
InChIKey: JEZOEKSEPONGJX-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 437.52, ALogP 3.71, HBA 6, HBD 1, PSA 76.56, QED 0.63
Compound (SMILES): COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIKey: YAINLXWGEQQWJH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16761 nM (pChEMBL 4.78000020980835)
Descriptors: MW 380.32, ALogP 5.61, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=C(O)c1ccc(COc2ccc(Cl)cc2)o1
InChIKey: MPRKNOQRXNTZGV-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 252.65, ALogP 3.21, HBA 3, HBD 1, PSA 59.67, QED 0.91
Compound (SMILES): CCc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIKey: URBABLRANRWSKO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.6, ALogP 4.18, HBA 5, HBD 1, PSA 92.78, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIKey: GPCGCEFSKUPINK-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 491.92, ALogP 3.31, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): O=C1CCN(S(=O)(=O)c2ccccc2)C2CCCCC12
InChIKey: XTGOMZSUKFHORZ-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 293.39, ALogP 2.21, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1nc[nH]n1
InChIKey: BKTZLHNYEJDQDF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.73, ALogP 3.5, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCCc2ccccc2)o1
InChIKey: ZJAYFTZSKHIXID-MDZDMXLPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 18689.2 nM (pChEMBL 4.730000019073486)
Descriptors: MW 255.32, ALogP 2.96, HBA 2, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): Oc1c2c(nc3ncnn13)CCC2
InChIKey: QYFDWTZVAPUJBO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 176.18, ALogP 0.32, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)CC3CCCO3)c(C)c2cc1C
InChIKey: ZMQUHGLTJWQRMB-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 420.55, ALogP 5.25, HBA 4, HBD 0, PSA 45.92, QED 0.55
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CCCC3)cc1
InChIKey: NVUMGOIHMLLXNY-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 407.54, ALogP 5.29, HBA 5, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1cccnc1
InChIKey: JWIOKRWTZDBPKX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.41, ALogP 2.78, HBA 6, HBD 0, PSA 68.73, QED 0.77
Compound (SMILES): CCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21
InChIKey: YBIIMRSBHJYLAS-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 380.43, ALogP 1.98, HBA 7, HBD 1, PSA 97.29, QED 0.55
Compound (SMILES): Cc1ccc(N=C(S)Nc2ccc(F)cc2)c(C)c1
InChIKey: WPIDNZDQIFQMAS-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 274.36, ALogP 4.47, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C1CCCC1
InChIKey: AVKCHYMKYJVLNX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.46, ALogP 2.58, HBA 8, HBD 2, PSA 110.52, QED 0.43
Compound (SMILES): CCOc1cccc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O
InChIKey: FQSDQHJDIJZSAI-WYMLVPIESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.39, ALogP 4.73, HBA 4, HBD 0, PSA 48.42, QED 0.5
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2SC)cc1
InChIKey: ZOFRATHMKANLLH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.38, ALogP 4.22, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): C=CCSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3
InChIKey: PYQJZQREMNOCFR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.41, ALogP 3.9, HBA 6, HBD 0, PSA 61.04, QED 0.41
Compound (SMILES): O=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccccc1
InChIKey: LVTRGMZWIGCVML-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.88, ALogP 3.55, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CCOc1ccccc1C(S)=NC1CCCCC1
InChIKey: RZZMKRQTMVAWJV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 263.41, ALogP 4.09, HBA 2, HBD 1, PSA 21.59, QED 0.49
Compound (SMILES): Clc1ccc(CSc2nnc(/C=C/c3ccccc3)o2)c(Cl)c1
InChIKey: INUNZWBSEFCHQL-RMKNXTFCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.27, ALogP 5.84, HBA 4, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): CCCCCCCCOc1ccc(C(=O)O)cc1
InChIKey: IALWCYFULVHLEC-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 250.34, ALogP 4.12, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCCCc1c(O)nc(SCC(=O)c2ccccc2)nc1O
InChIKey: GLLUEDKGQOAQDO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.4, ALogP 3.21, HBA 6, HBD 2, PSA 83.31, QED 0.46
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3s2)CC1
InChIKey: LGZYFVTZQDPFNW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.58, ALogP 4.5, HBA 5, HBD 0, PSA 39.68, QED 0.63