lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Sc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1
InChIKey: QTRUCDUIWBUCJV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.79, ALogP 4.48, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)Cc2ccccc2)c1O
InChIKey: QCSUTZFIHSEGOO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.37, ALogP 4.03, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1
InChIKey: CTKRDDBIPDFHDW-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 417.54, ALogP 1.92, HBA 7, HBD 1, PSA 78.01, QED 0.77
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1
InChIKey: ZWYDNBBNRRWODW-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 414.44, ALogP 5.38, HBA 6, HBD 0, PSA 64.8, QED 0.48
Compound (SMILES): COc1ccc(OCC(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)C(C)C)cc1
InChIKey: DXJMPHDHVPFOQI-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 417.49, ALogP 2.05, HBA 8, HBD 1, PSA 108.23, QED 0.57
Compound (SMILES): CCCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIKey: JWJHASGBDDCIPN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 460.55, ALogP 3.44, HBA 5, HBD 1, PSA 104.22, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIKey: CGPGYCAQVLJTKY-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 465.54, ALogP 4.57, HBA 7, HBD 0, PSA 80.98, QED 0.27
Compound (SMILES): COC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br
InChIKey: ITWNUCXLIIBMTG-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 469.01, ALogP 4.32, HBA 6, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): Cc1ccc(C)c(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1
InChIKey: CTCQPEXAXPGKMY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.36, ALogP 3.01, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C(CN(C(=O)c1csnn1)c1cccc(C(F)(F)F)c1)NCc1ccc(F)cc1
InChIKey: CDRQCEYMYNBPNN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.41, ALogP 3.66, HBA 5, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): O=C(CN1CCCCC1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: CDWTZCFBIWLOJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.36, ALogP 2.63, HBA 5, HBD 2, PSA 87.51, QED 0.44
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: JRDCUEPBCFIPLS-DTQAZKPQSA-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 394.38, ALogP 2.46, HBA 5, HBD 3, PSA 121.78, QED 0.5
Compound (SMILES): Cc1cc(N2CCOCC2)cc(C)[n+]1[O-]
InChIKey: VKLRUGSDXVXOGG-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 208.26, ALogP 0.77, HBA 3, HBD 0, PSA 39.41, QED 0.51
Compound (SMILES): COc1ccc2nc(Nc3nc4ccc(NC(C)=O)cc4s3)sc2c1
InChIKey: WQYKAMXIXRAOBN-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 370.46, ALogP 4.62, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1
InChIKey: PTFOPVVIQROFDJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.29, ALogP 3.05, HBA 5, HBD 1, PSA 74.88, QED 0.72
Compound (SMILES): COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: GHKMHGJZECYXOK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 548.02, ALogP 2.93, HBA 8, HBD 1, PSA 118.39, QED 0.41
Compound (SMILES): CCOC(=O)C(Oc1ccc(O)nn1)C(C)=O
InChIKey: PUDQPPRPQUKZCS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.22, ALogP 0.08, HBA 7, HBD 1, PSA 98.61, QED 0.57
Compound (SMILES): COc1cc(CC(=O)OCC(=O)NC2CC2)cc(OC)c1OC
InChIKey: VYVDOMRGHGKFFV-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.35, ALogP 1.08, HBA 6, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: SGBODDRGQKZBFJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 247.25, ALogP 2.67, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCC4C)cc23)cc1OCC
InChIKey: TXSVSPJNESANKU-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 541.67, ALogP 3.86, HBA 6, HBD 2, PSA 117.8, QED 0.4
Compound (SMILES): Cc1ccsc1/C=C(\CC(=O)O)c1nc2ccccc2o1
InChIKey: ZSCKSJIEWUEHCI-DHZHZOJOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.35, ALogP 4.21, HBA 4, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)cc1
InChIKey: HLHKTULBVKQSAH-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 375.51, ALogP 5.56, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1ccccc1
InChIKey: OVHZCESSRWPSTC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.27, ALogP 0.27, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1
InChIKey: TYWZYNYHEVTCJH-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.61, ALogP 4.53, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1
InChIKey: SDOJAZSWTURCEU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 179957.1 nM (pChEMBL 3.75)
Descriptors: MW 499.42, ALogP 5.11, HBA 5, HBD 0, PSA 66.4, QED 0.39
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1cc2ccccc2o1
InChIKey: SOZNGONQVAEPFL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 309.32, ALogP 3, HBA 4, HBD 1, PSA 60.7, QED 0.81
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)C2COc3ccccc3O2)cc1OC
InChIKey: IEADZBQGOZZANZ-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 538.64, ALogP 4.04, HBA 7, HBD 1, PSA 95.56, QED 0.51
Compound (SMILES): Cc1cccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Cl)cc3)n2)c1
InChIKey: XGOOKWDXDCKQPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.91, ALogP 4.3, HBA 5, HBD 0, PSA 76.3, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)c1OC
InChIKey: YOCXDDOHYDFLAU-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 434.42, ALogP 5.09, HBA 5, HBD 2, PSA 89.8, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCCCC3C)c(O)c2c1
InChIKey: DTVKRZUTARXFCC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.62, ALogP 2.97, HBA 6, HBD 2, PSA 102.84, QED 0.56
Compound (SMILES): O=C(Cc1cccs1)N(c1ccc(F)cc1)C1(C(=O)NC2CCCCC2)CCCC1
InChIKey: TWQDZHRSZRQAFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.57, ALogP 5.22, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)N2CCNC2=O)cc1
InChIKey: MODZGVGKKRHPQB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.25, ALogP 0.79, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C(COc1ccccc1)Nc1c(Cl)ccc2nsnc12
InChIKey: DLRZGUFORUGGCH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.77, ALogP 3.36, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NCC1CC1
InChIKey: GKSQGXXRXBZIIV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 3.79, HBA 4, HBD 1, PSA 68.02, QED 0.66
Compound (SMILES): C=CCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIKey: UIQMPVFCYITWMX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.36, ALogP 3.16, HBA 6, HBD 0, PSA 87.26, QED 0.34
Compound (SMILES): CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(C(C)C)cc4)c(C)c23)CC1
InChIKey: KPBZYKPRLUTXQE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.61, ALogP 4.91, HBA 6, HBD 1, PSA 61.36, QED 0.59
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1.O=C(O)C(=O)O
InChIKey: ULNIWBGBCRNQOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.56, ALogP 2.18, HBA 7, HBD 1, PSA 97.41, QED 0.64
Compound (SMILES): CCC(C(=O)OC)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIKey: PJHVHVUKTMAENG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.77, ALogP 2.36, HBA 7, HBD 0, PSA 79.01, QED 0.68
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: KODOISNIPJIWLT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.45, ALogP 3.09, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2C1
InChIKey: NYIAYAVVAQCDOP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.8, ALogP 3.44, HBA 3, HBD 2, PSA 79.03, QED 0.88
Compound (SMILES): C=C1NC(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2N1
InChIKey: RAHNGCGSCRHQTN-HNNXBMFYSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.5, ALogP 2.06, HBA 7, HBD 5, PSA 148.07, QED 0.38
Compound (SMILES): O=C(COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)Nc1ccccc1
InChIKey: XELOJTBBZUTCET-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 483.32, ALogP 4.26, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccncc1
InChIKey: ONZVSJNZUDVGBN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.46, ALogP 0.48, HBA 11, HBD 1, PSA 130.69, QED 0.34
Compound (SMILES): CN(C(=O)CSc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3)c1ccccc1
InChIKey: MFBXHUPREHGERA-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 430.62, ALogP 4.6, HBA 7, HBD 1, PSA 72.11, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CSCc2cc(=O)c3cc(Cl)ccc3[nH]2)cc1
InChIKey: JHGNEWUITQJBEE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.88, ALogP 4.06, HBA 4, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CCOC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIKey: LXMZRMFHPXLTQE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.23, ALogP 1.4, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nn[nH]n1
InChIKey: JZGRVVCXRKFNFF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.23, ALogP 0.85, HBA 5, HBD 2, PSA 92.79, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)O
InChIKey: VTCFYKYDKDAJKZ-XHOYROJHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 619.68, ALogP -2.54, HBA 9, HBD 8, PSA 263.35, QED 0.1
Compound (SMILES): Cc1nn2c(O)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: YKHYRTQNOMSHBV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 3.71, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1cc(O)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: ZMNJUNYZMKJBBG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 3.4, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: CGRBBPZQGXIYGS-RVDMUPIBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 366.33, ALogP 2.98, HBA 5, HBD 3, PSA 121.78, QED 0.58
Compound (SMILES): COc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: GKJHNECWHQKBQS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.47, ALogP 2.37, HBA 6, HBD 1, PSA 108.73, QED 0.74
Compound (SMILES): COCCNC(=O)c1ccc(CSCc2cccc(Cl)c2)o1
InChIKey: LMWSYLFMBGPBCS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.84, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2cccs2)c1
InChIKey: XRPVRHOSGACNPK-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 260.32, ALogP 2.74, HBA 4, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1
InChIKey: JGJDTUVUWZFEGG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.19, ALogP 2.9, HBA 7, HBD 2, PSA 89.03, QED 0.78
Compound (SMILES): Cc1ccc(CCN2CC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2=O)cc1
InChIKey: XICZGVFUEFSZKH-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 409.51, ALogP 2.87, HBA 3, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C(CSCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: HLSAUKUKXCPRTI-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 344.44, ALogP 2.5, HBA 4, HBD 0, PSA 53.76, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccco1
InChIKey: FMSVNJWEDDJFCV-WBMJQRKESA-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 327.38, ALogP 1.12, HBA 4, HBD 3, PSA 83.37, QED 0.77
Compound (SMILES): COC(=O)c1c(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c2ccccc2c1=O
InChIKey: GEZBDIQLZLPHFK-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.47, ALogP 3.66, HBA 5, HBD 2, PSA 88.26, QED 0.51
Compound (SMILES): Cc1c(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cccc1[N+](=O)[O-]
InChIKey: ICNBRLAMLMLELD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.46, ALogP 2.87, HBA 6, HBD 2, PSA 96.74, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl
InChIKey: RIGSARLPHOOQCX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.64, ALogP 4.31, HBA 4, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIKey: OQXYESWOUBIQCA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.48, ALogP 4.87, HBA 6, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): Cc1ccc(CCNC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)cc1
InChIKey: GSNFOQMHHLVEIQ-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 385.9, ALogP 3.24, HBA 2, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)nc(O)n4Cc3ccc(F)cc3)cc2)CC1
InChIKey: MKFRXHXTYSRVIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.53, ALogP 3.93, HBA 6, HBD 2, PSA 73.63, QED 0.47
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: MJMOFPKCZWOZMM-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 441.51, ALogP 3.08, HBA 6, HBD 0, PSA 92.95, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: NCOIOIQZWXARCE-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 387.44, ALogP 2.45, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CC1(CCC#N)N=C(SCCC#N)N(c2ccccc2)C1=O
InChIKey: FJMWEPAMTKIZJZ-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 312.4, ALogP 3.1, HBA 5, HBD 0, PSA 80.25, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1
InChIKey: LORDMKGLLKRCJP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Nc1cc(N)nc(SCc2cc(=O)oc3cc4c(cc23)CCC4)n1
InChIKey: OXVQUVCCUSSXHR-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 340.41, ALogP 2.53, HBA 7, HBD 2, PSA 108.03, QED 0.43
Compound (SMILES): CCCCN(CCCC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIKey: CGVJGBMMZOCHCU-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 343.47, ALogP 4.39, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): Cc1c(C(S)=Nc2ccccc2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIKey: WJZSZJIZXZCFJJ-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 338.39, ALogP 4.1, HBA 5, HBD 1, PSA 73.32, QED 0.26
Compound (SMILES): CC(=O)NCc1c(Cl)cccc1-n1cccc1
InChIKey: DNJQZFVRHFZBNW-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 248.71, ALogP 2.77, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): CCN(CC)CC#CC(OC)(c1ccccc1)c1ccccc1.Cl
InChIKey: IQMLAJXJRWHPOY-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 307.44, ALogP 3.92, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)c(OC)c1
InChIKey: ASZOMZMLZOKSTE-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1004.7 nM (pChEMBL 6)
Descriptors: MW 381.39, ALogP 3.03, HBA 5, HBD 4, PSA 108.92, QED 0.52
Compound (SMILES): C=C1CCC(O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YZDZVZQHSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: XEWQFGWSDHFFKN-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.4, ALogP 3.39, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CCOc1ccc(NC(=O)c2sccc2-n2cccc2)cc1
InChIKey: FENVFVXNLHTKIZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.39, ALogP 4.19, HBA 4, HBD 1, PSA 43.26, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)o2)c(OC)c1
InChIKey: ZGQORPHZWXXYJX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.55, ALogP 2.81, HBA 9, HBD 1, PSA 133.09, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccco1
InChIKey: BFMDPOKKTBBFDM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.39, ALogP 3.26, HBA 5, HBD 2, PSA 66.74, QED 0.77
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCOCC1
InChIKey: KVVUWSCTRMEERJ-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 347.37, ALogP 1.23, HBA 6, HBD 2, PSA 92.89, QED 0.79
Compound (SMILES): O=C(CN1CCOc2ccccc21)NCc1cccs1
InChIKey: JSCYLPZWBFRBMI-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.37, ALogP 2.26, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1ccc(CNC(=O)CC2C(=O)Nc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)cc1
InChIKey: JLULVRILVPQWGD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.48, ALogP 1.65, HBA 6, HBD 2, PSA 102.2, QED 0.62
Compound (SMILES): COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccoc1
InChIKey: FZJRGVBAIKUEGS-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 337.38, ALogP 0.04, HBA 6, HBD 2, PSA 100.88, QED 0.51
Compound (SMILES): CCn1c(SC)nnc1-c1nn(-c2ccccc2)ccc1=O
InChIKey: RUQLOFJYCULHDV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.39, ALogP 2.23, HBA 7, HBD 0, PSA 65.6, QED 0.69
Compound (SMILES): CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(C#N)c1
InChIKey: LGSMKSPCVSEONF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.84, ALogP 4.31, HBA 5, HBD 0, PSA 83.02, QED 0.66
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: IPTMTRFYKYSYPT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.96, ALogP 2.32, HBA 5, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F
InChIKey: YBQQYNOHUHIRNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 363.34, ALogP 2.9, HBA 4, HBD 1, PSA 65.79, QED 0.91
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIKey: BDNORFJUGZEJTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.47, ALogP 2.37, HBA 10, HBD 1, PSA 133.49, QED 0.31
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: FUYDQAYNQRVTGC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.9, ALogP 1.62, HBA 5, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): Fc1cccc(CCN2C(S)=NC[C@@H]2c2ccccc2)c1
InChIKey: WGEILCMTSPZUCT-MRXNPFEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.4, ALogP 3.71, HBA 2, HBD 1, PSA 15.6, QED 0.85
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)c2ccc[n+]([O-])c2)c1C
InChIKey: LWUUNFCHIPESIR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.43, ALogP 2.93, HBA 4, HBD 1, PSA 73.86, QED 0.58
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1n[nH]c2c3cc(OC)ccc3nc-2n1)c1ccc(F)cc1
InChIKey: JUFZQDGXHMRWJZ-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 469.5, ALogP 3.29, HBA 8, HBD 1, PSA 110.3, QED 0.31