lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(C)c2n1
InChIKey: ROJQNKHIIYUUAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.36, ALogP 3.8, HBA 6, HBD 0, PSA 99.4, QED 0.3
Compound (SMILES): Cl.O=C(OC1CN2CCC1CC2)C(CO)(c1ccccc1)c1ccccc1
InChIKey: ULVRUFZFMLYNJC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.45, ALogP 2.6, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1NC(=O)/C=C/c1cccc(Cl)c1
InChIKey: CAUYFTWEVAYJMY-CMDGGOBGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.75, ALogP 3.09, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CN(C)c1ccc(C2Nc3ccccc3C(=O)N2CCN2CCNC2=O)cc1
InChIKey: IWFRGSKNIREMOU-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 379.46, ALogP 2.34, HBA 4, HBD 2, PSA 67.92, QED 0.84
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4Cl)CC3)cc21
InChIKey: VWTVDMVZUYRJED-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.86, ALogP 2.4, HBA 7, HBD 0, PSA 93.62, QED 0.47
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1Cc1cccs1
InChIKey: FYAVBSRWGRKXMF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.41, ALogP 3.52, HBA 5, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2n1
InChIKey: XYOMSBRPHGOFQU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.43, ALogP 4.53, HBA 6, HBD 1, PSA 60.68, QED 0.57
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2cccnc2)cc1
InChIKey: WCSQBKOQVXXQCN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.39, ALogP 4.02, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CC(C)(C)SCCNS(=O)(=O)c1ccccc1
InChIKey: JZCSSWGQCGUTIB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 273.42, ALogP 2.5, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)cc1[N+](=O)[O-]
InChIKey: VWKPTZORZJXFOF-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 395.44, ALogP 4.29, HBA 5, HBD 2, PSA 115.33, QED 0.5
Compound (SMILES): O=C(OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1CCCCC1
InChIKey: LWISDNRBIDROHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.42, ALogP 5.51, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIKey: WCCPWIIVOLECPJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.9, ALogP 5.33, HBA 6, HBD 1, PSA 94.84, QED 0.23
Compound (SMILES): N#C/C(=C\c1cn(CCOc2ccccc2F)c2ccccc12)C(=O)NCc1cccs1
InChIKey: LBUYEQZOOVDBSJ-NBVRZTHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89170 nM (pChEMBL 4.050000190734863)
Descriptors: MW 445.52, ALogP 5.14, HBA 5, HBD 1, PSA 67.05, QED 0.3
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: VIFRIMYFKGKSIP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.4, ALogP 3.5, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)OCc1ccccc1
InChIKey: OBIUHZQJIPUZAR-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 409.83, ALogP 2.43, HBA 8, HBD 0, PSA 91.9, QED 0.45
Compound (SMILES): Cc1ccc(Cc2cnc(N3C(=N)SC(C)C3=O)s2)cc1
InChIKey: RSAOXLOEGBLZFW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.44, ALogP 3.45, HBA 5, HBD 1, PSA 57.05, QED 0.94
Compound (SMILES): CCNc1nc(Oc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1
InChIKey: NHNXQSZGTZWFIW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.14, ALogP 5.03, HBA 4, HBD 1, PSA 47.04, QED 0.84
Compound (SMILES): CCC(N=C(S)NC1CCCCC1)c1ccccc1
InChIKey: OMVKJUORDWRZNK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.45, ALogP 4.35, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2F)CC1
InChIKey: WWVQLEMJBXHDDN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 359.47, ALogP 3.31, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cn1c(N2CCCCC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C
InChIKey: VIVQRWZJOFSTIS-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 432.32, ALogP 2.23, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCN3C(=O)c4ccccc4C3=O)nc2c1
InChIKey: DJVINBDGUBQPHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.49, ALogP 3.52, HBA 8, HBD 0, PSA 98.57, QED 0.19
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1
InChIKey: ZSYSWLASVLNMKZ-WYMLVPIESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 446.57, ALogP 2.79, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): COc1cccc(C(=O)C2CCCN(C/C=C/c3ccccc3OC)C2)c1
InChIKey: NNHULKVKJVUBFA-UXBLZVDNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.47, ALogP 4.31, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c1
InChIKey: OBOFFTQBSKCCHO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.43, ALogP 3.18, HBA 8, HBD 3, PSA 130.03, QED 0.59
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: ZKVQXJQPGWJBOI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.5, ALogP 3.04, HBA 7, HBD 1, PSA 105.67, QED 0.35
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C)o2)ccc1N1CCCC1
InChIKey: BMVCNSJAKYBAHE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 455.54, ALogP 4.25, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1.[Br-]
InChIKey: IEWUBXKQIFCPGN-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.4, ALogP 2.83, HBA 4, HBD 0, PSA 30.4, QED 0.68
Compound (SMILES): COC(=O)c1cc(/C=C/c2ccccc2)on1
InChIKey: FSLSTBOIVMYKMU-BQYQJAHWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.24, ALogP 2.63, HBA 4, HBD 0, PSA 52.33, QED 0.76
Compound (SMILES): CN(C)c1oc(-c2ccccc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1
InChIKey: WVBGVKOFTVPUES-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 422.85, ALogP 4.7, HBA 4, HBD 0, PSA 46.34, QED 0.44
Compound (SMILES): Cc1cccc2c1N(CCOc1ccccc1)C(=O)C2=O
InChIKey: APZMVIUFGITNIS-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 281.31, ALogP 2.6, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C(CN1CCc2ccccc2C1)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIKey: MWYYBQWXDRGRIO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.51, ALogP 4.06, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCCSc1nnc(NC(=O)Nc2ccccc2OC)s1
InChIKey: AKXCMNJOMQDENN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.43, ALogP 3.69, HBA 6, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): CCCCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: NURBAHNZLYZFMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.13, HBA 6, HBD 1, PSA 52.19, QED 0.74
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cnsn2)cc1
InChIKey: MMQAYCGYYDVJFN-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 248.31, ALogP 1.86, HBA 5, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1C
InChIKey: GXVMSINNQGKVSK-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 423.51, ALogP 3.65, HBA 7, HBD 0, PSA 75.35, QED 0.39
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1
InChIKey: PDVMBRVMTLWCSP-CCEZHUSRSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4044 nM (pChEMBL 5.389999866485596)
Descriptors: MW 480.56, ALogP 3.63, HBA 6, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): Cc1cccc2c(C(=O)n3cccn3)cc(-c3ccccc3Cl)nc12
InChIKey: ACENVHMHQIXQNE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.81, ALogP 4.75, HBA 4, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): COc1ccccc1C1=Nn2c(nnc2C2CCCCC2)SC1
InChIKey: KTEVGGUWUTZRTC-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 328.44, ALogP 3.69, HBA 6, HBD 0, PSA 52.3, QED 0.86
Compound (SMILES): OCCN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: WXDSHBVXQJCSBK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.87, ALogP 3.06, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2cn(C)c3ccccc23)CC1
InChIKey: RUSICPQUUYJGKQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.91, ALogP 4.03, HBA 3, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCCCCO)O1
InChIKey: QGELZLUQWUEDLM-GXFFZTMASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.36, ALogP 2.34, HBA 5, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): c1ccc(CC2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIKey: PJKHNWNFBXWBEU-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 326.44, ALogP 5.19, HBA 2, HBD 0, PSA 15.6, QED 0.63
Compound (SMILES): O=C(O)C1Cc2[nH]cnc2C(c2ccccc2O)N1
InChIKey: WHUQCPQHHXPQDJ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.26, ALogP 0.8, HBA 4, HBD 4, PSA 98.24, QED 0.64
Compound (SMILES): CCOC(=O)C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC)ccc2O1
InChIKey: XBWQDTPRXVHDRY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.45, ALogP 2.94, HBA 7, HBD 0, PSA 99.21, QED 0.58
Compound (SMILES): COC(=O)C1CCN(C(=O)CCCOc2ccccc2)CC1
InChIKey: HYFLDIXUUXEXLC-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 305.37, ALogP 2.26, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c(OC)c1
InChIKey: AYVPLULUJAHKKX-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 453.54, ALogP 5.06, HBA 5, HBD 1, PSA 63.69, QED 0.44
Compound (SMILES): c1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1
InChIKey: VKVOHDHDDYVNQB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 261.29, ALogP 2.58, HBA 5, HBD 0, PSA 48.01, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIKey: NSFQBPSBLNGLQM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.59, ALogP 3.98, HBA 7, HBD 0, PSA 73.66, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: KTXKZCCZSRAHIW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.52, ALogP 3, HBA 5, HBD 0, PSA 78, QED 0.57
Compound (SMILES): CCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1
InChIKey: FLTHIPLRXAWGNV-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 348.4, ALogP 4.25, HBA 4, HBD 1, PSA 56.4, QED 0.59
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIKey: FFAQILVGBAELHN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 3.04, HBA 7, HBD 1, PSA 66.53, QED 0.72
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCSC2
InChIKey: BUBJJJMGHWCARG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.35, ALogP 2.3, HBA 5, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccccc2F)n1
InChIKey: GGLDHWHEVDMLBH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.26, ALogP 3.85, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc(Cl)c2c(c1)OCO2
InChIKey: RJXRBLJZFHXWTM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.78, ALogP 3.52, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: RREKAVMWLSIMRT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Inhibition of KCNQ2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Fc1ccc(CSc2nnc3ccccn23)c(Cl)c1
InChIKey: FNGYJJGKCMXAOZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.75, ALogP 3.81, HBA 4, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)c3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: XSWDIIRCBJZMMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.48, ALogP 3.28, HBA 8, HBD 2, PSA 133.11, QED 0.43
Compound (SMILES): CN(C)Cc1ccccc1Sc1cccc2ccccc12.Cl
InChIKey: SMUPERPRNKSKAU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.44, ALogP 5.05, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)cc1OC
InChIKey: SQNZCRCCTAYPAX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.4, ALogP 3.34, HBA 6, HBD 1, PSA 101.29, QED 0.91
Compound (SMILES): CC1CCCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)C1
InChIKey: KGDVXSMYYHIJBO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.48, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: QZUJICHPSGQZMU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 3.35, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CC(=C\c1ccccc1)/C=C1/SC(=S)N(C(C(=O)O)C(C)C)C1=O
InChIKey: WZSFHXDLBDYXPF-USTLKGCXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  34090 nM (pChEMBL 4.4670000076293945)
Descriptors: MW 361.49, ALogP 3.94, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C
InChIKey: UZVXLARVEUPDER-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.4, ALogP 3.43, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: FAJJOOSPYDZYFS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.48, ALogP 4.88, HBA 5, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: IIANPBGWJARRKQ-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 435.02, ALogP 6.88, HBA 6, HBD 2, PSA 66.91, QED 0.36
Compound (SMILES): CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccoc1C
InChIKey: KNNMQRKLCDJAEQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.85, ALogP 4.49, HBA 6, HBD 0, PSA 60.92, QED 0.48
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2
InChIKey: ZDVVDPVIAGPVID-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.29, ALogP 4.1, HBA 5, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCCC2
InChIKey: QICZRYGXNONABL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.47, ALogP 3.82, HBA 4, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(c2ccc(OC)cc2)=N1
InChIKey: XFBIQSWNRCJZLY-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 232.28, ALogP 2.04, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): OCCCNc1nccc(-c2cc(Nc3cccc(Cl)c3)ncn2)n1
InChIKey: GIYJWNPAJFHPEI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3799 nM (pChEMBL 5.420000076293945)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC
InChIKey: KNEFUOWBXSWAJV-UKTHLTGXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.32, ALogP 3.36, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): CNc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1[N+](=O)[O-]
InChIKey: FPUQPGSEJRDRMP-XYOKQWHBSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 323.31, ALogP 2.58, HBA 6, HBD 2, PSA 120.95, QED 0.38
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(OC)cc4)CC3)cc21
InChIKey: TVFWQQFKFQPBNK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7260 nM (pChEMBL 5.138999938964844)
Descriptors: MW 512.56, ALogP 2.7, HBA 7, HBD 2, PSA 104.11, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NCc3ccco3)n2)cc1
InChIKey: XAXBENLNYDCWPE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.38, ALogP 3.97, HBA 5, HBD 2, PSA 67.16, QED 0.75
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1/C=C\[N+](=O)[O-]
InChIKey: CWWALEMHFPAAPJ-PLNGDYQASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 248.28, ALogP 2.08, HBA 4, HBD 0, PSA 55.61, QED 0.61
Compound (SMILES): O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CCS(=O)(=O)C1
InChIKey: FJCGBIVYBXEJJO-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 429.57, ALogP 2.67, HBA 6, HBD 1, PSA 81.06, QED 0.58
Compound (SMILES): Cc1nn(C)cc1C(=O)NN=C(S)Nc1ccccc1
InChIKey: SGADSCLONRRFKH-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 289.36, ALogP 1.77, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)C2CC3CCC2C3)c(Br)c1
InChIKey: GBPRVFZFHHLXPS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.22, ALogP 4.13, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1OC(F)F
InChIKey: OAARCEYNKNKGNM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.33, ALogP 2.11, HBA 7, HBD 2, PSA 136.87, QED 0.36
Compound (SMILES): O=C(CSCCSCC(=O)c1ccco1)c1ccco1
InChIKey: VNTRTXAUZRIVGU-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 310.4, ALogP 3.4, HBA 6, HBD 0, PSA 60.42, QED 0.52
Compound (SMILES): COc1cccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(Cl)c4)c3n2)c1OC
InChIKey: PICQMQGAWWXGCJ-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 425.83, ALogP 2.96, HBA 8, HBD 2, PSA 125.38, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1
InChIKey: ZHAYEDNBXJSTHK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.36, ALogP 4.26, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): c1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)cc1
InChIKey: BBNCIGXZCZUBPA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.39, ALogP 3.01, HBA 6, HBD 1, PSA 55.21, QED 0.94
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(C(=O)c2ccccc2)o1
InChIKey: PSBPKTIQZQMQOP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.31, ALogP 3.47, HBA 4, HBD 2, PSA 79.54, QED 0.72
Compound (SMILES): CC1OC(O[C@H]2CC[C@]3(C)C4C=C[C@]56OC[C@@]7(CC[C@@H](C)[C@H](C)C75)[C@H](O)C[C@@]6(C)[C@]4(C)CC[C@H]3C2(C)C)C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O
InChIKey: RHHWBSQGVOHKJH-KYSJRHADSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 897.11, ALogP 1.12, HBA 16, HBD 9, PSA 246.68, QED 0.13
Compound (SMILES): COc1cccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)c1
InChIKey: JIZBEJOGJRECDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.41, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): COc1ccc(OCCSc2nc(C)nc3ccccc23)cc1
InChIKey: RPGZZXUOBIAJNE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.42, ALogP 4.12, HBA 5, HBD 0, PSA 44.24, QED 0.39
Compound (SMILES): COC(=O)c1c(NC(=O)C2SC(NC3CCCCC3)=C(C(N)=O)C2=N)sc2c1CCCC2
InChIKey: AJRMZGJRUZQQIJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.62, ALogP 3.11, HBA 8, HBD 4, PSA 134.37, QED 0.47
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIKey: RAPGOIJVMKPLQO-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 447.46, ALogP 4.57, HBA 6, HBD 0, PSA 66.12, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccccc2F)o1
InChIKey: AWGIDWTUNPDTJE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.31, ALogP 4.02, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)NCc1ccco1
InChIKey: MIZFYLTUIYNNTA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  6580 nM (pChEMBL 5.182000160217285)
Descriptors: MW 286.29, ALogP 1.32, HBA 5, HBD 1, PSA 71.78, QED 0.68
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RPEANJSYOIYLSR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 453.55, ALogP 4.59, HBA 6, HBD 1, PSA 92.51, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(S)=Nc3ccc(F)cc3)CC2)cc1
InChIKey: SEQFNVVRDBYZSZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.41, ALogP 3.47, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4nc(O)c(O)nc4c3)CC2)c1
InChIKey: MNNLNVIIHYYJSB-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  5390 nM (pChEMBL 5.26800012588501)
Descriptors: MW 414.49, ALogP 2.17, HBA 7, HBD 2, PSA 106.86, QED 0.68
Compound (SMILES): COc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1
InChIKey: OSDUWIFNRWRJRD-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 347.41, ALogP 4.09, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: PHUGGZNWYMIDTI-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 481.38, ALogP 1.92, HBA 9, HBD 1, PSA 86.32, QED 0.52