lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(-c2cccnc2)cc(-c2ccccc2)nc1N
InChIKey: FBSRDNIWDUKMQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 3.26, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCS2)CCCC3
InChIKey: AJBRLCRKYLBRJD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.4, ALogP 2.83, HBA 5, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1
InChIKey: VSYJWVYICLCLAP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.35, ALogP 1.17, HBA 7, HBD 1, PSA 105.67, QED 0.66
Compound (SMILES): COc1ccc(C2=NN(C(=N)S)C(c3ccco3)C2)cc1
InChIKey: CUKNPEMIZHTAPX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.37, ALogP 3.3, HBA 4, HBD 2, PSA 61.82, QED 0.52
Compound (SMILES): CC(C)(C)c1csc(NC(=O)C2COc3ccccc3O2)n1
InChIKey: PSTCEKUCORNKSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.4, ALogP 3.22, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): COCCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nc2ccccc21
InChIKey: SNRXXYGXLMASHT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.34, ALogP 4.42, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccncn2)c(OC)c1
InChIKey: OCSMVUFPOIAXNU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 89060 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.48, ALogP 0.84, HBA 7, HBD 1, PSA 96.89, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccc(F)cc2)o1
InChIKey: QEZRYBHEIIWPQS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.31, ALogP 4.02, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): Cc1ccccc1Cn1c(C)cc(C)c(C#N)c1=O
InChIKey: JSFGKWBBZMOTRM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.32, ALogP 2.69, HBA 3, HBD 0, PSA 45.79, QED 0.82
Compound (SMILES): CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=C(C)C12C#N
InChIKey: BJZOVPLVGKMJJW-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 467.71, ALogP 5.74, HBA 7, HBD 2, PSA 97.99, QED 0.36
Compound (SMILES): CC(C)C(CCNC(=O)CC(Cc1ccccc1)c1ccco1)c1ccco1
InChIKey: WOVQBAKDGWRITN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.5, ALogP 5.54, HBA 3, HBD 1, PSA 55.38, QED 0.5
Compound (SMILES): CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc1O
InChIKey: QSIYTNYMBWYHAA-UHFFFAOYSA-N
Target: Anoctamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ90
Assay: Inhibition of TMEM16B (unknown origin) expressed in FRT cells assessed as reduction of ATP-induced chloride conductance preincubated for 20 mins followed by ATP addition by short-circuit current assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.53, ALogP 3.92, HBA 8, HBD 2, PSA 97.23, QED 0.44
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)n1
InChIKey: ZHABAEAWYYIHDB-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 388.47, ALogP 4.43, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)o2)cc(OC)c1OC
InChIKey: RBXOMDTTWFHGND-UHFFFAOYSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.48, ALogP 3.26, HBA 10, HBD 1, PSA 114.17, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c1ncn(CCCN3CCOCC3)c(=O)c1n2C
InChIKey: AFIQKGQJDGBSIA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.43, ALogP 1.62, HBA 7, HBD 0, PSA 61.52, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)cc2F)o1
InChIKey: QHAXPGGGUQAAKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.21, ALogP 3.12, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1cc(Cl)ccc1Cl
InChIKey: DXYKMCNPCKYFHZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.27, ALogP 3.42, HBA 4, HBD 2, PSA 74.58, QED 0.81
Compound (SMILES): O=C(Cn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccccc1
InChIKey: YOBUPUBSEIHJPN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  26700 nM (pChEMBL 4.572999954223633)
Descriptors: MW 464.5, ALogP 2.54, HBA 8, HBD 1, PSA 116.24, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1
InChIKey: MHDKVONMFMIGCM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.42, ALogP 3.06, HBA 4, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): Cn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: WQSIXHCBZBCEQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 1.64, HBA 7, HBD 1, PSA 97.29, QED 0.42
Compound (SMILES): Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21
InChIKey: CEEURQRLTSOCDH-UFWORHAWSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 5725 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.46, ALogP 3.58, HBA 7, HBD 1, PSA 89.87, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1
InChIKey: FOEXGSDATTUMME-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.48, ALogP 5.15, HBA 4, HBD 0, PSA 29.77, QED 0.5
Compound (SMILES): CCCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)c1
InChIKey: IQGAOGMWSBUQIZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 16565 nM (pChEMBL 4.78000020980835)
Descriptors: MW 435.48, ALogP 5.14, HBA 6, HBD 1, PSA 93.12, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1
InChIKey: ZVJQBRXUVCZMRE-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 315.39, ALogP 3.67, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(Oc2ccccc2)c2ccccc21
InChIKey: QGTKOIGMIQIIBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.28, ALogP 3.24, HBA 5, HBD 0, PSA 74.37, QED 0.55
Compound (SMILES): Clc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: LPPBUZPLSGDYOL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.79, ALogP 4.68, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIKey: JHXHWMMWGGLKOO-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 453.36, ALogP 2.65, HBA 5, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): CCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(C)cc1
InChIKey: CXLXVFJURMERQX-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 427.57, ALogP 4.48, HBA 4, HBD 1, PSA 78.84, QED 0.71
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1
InChIKey: UOUHPWBPTRVDLO-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 391.56, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccc(Cl)cc4)C3=O)cc2)CC1
InChIKey: RVWUTVFNUCNTII-ANYBSYGZSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 12411 nM (pChEMBL 4.909999847412109)
Descriptors: MW 545.08, ALogP 4.67, HBA 5, HBD 1, PSA 65.12, QED 0.33
Compound (SMILES): O=C1C(=Cc2cccs2)C(=O)c2ccccc21
InChIKey: TWXXLVDSKBCTBT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 240.28, ALogP 3.21, HBA 3, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): Nn1c(SCc2ccccc2)nnc1-c1ccco1
InChIKey: OPLUZAHISHHZEC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 272.33, ALogP 2.54, HBA 6, HBD 1, PSA 69.87, QED 0.58
Compound (SMILES): CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1
InChIKey: CDVIOAVAALDJEQ-UHFFFAOYSA-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.45, ALogP 3.82, HBA 6, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): COc1ccc(Oc2nc(C)nc3c2oc2ccccc23)cc1
InChIKey: JNEBTQNIVDFQBU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.32, ALogP 4.49, HBA 5, HBD 0, PSA 57.38, QED 0.56
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)c1ccc(Br)o1
InChIKey: GSHZCEGLIIHAPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.62, ALogP 4.56, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCC(Sc1nc(C)cc(O)n1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: DRHWCFBAHZXJDD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.5, ALogP 4.12, HBA 7, HBD 2, PSA 88, QED 0.49
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCCCC3)C1.[Cl-]
InChIKey: OYMCMTBEXDWEKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.04, ALogP 5.83, HBA 3, HBD 0, PSA 35.11, QED 0.43
Compound (SMILES): Fc1ccc(/C=C2\CCCC3=C2N=C(S)NC3c2ccc(F)cc2)cc1
InChIKey: JDCHOZXTHQAWCS-NTCAYCPXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.45, ALogP 5.42, HBA 2, HBD 2, PSA 24.39, QED 0.68
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)Nc4cccc(C)n4)c2=O)C(=O)CCC3)cc1
InChIKey: RXRUJDMKIQRKGX-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 387.44, ALogP 3.62, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)c1C
InChIKey: FSONEGVTYUYFTM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.02, ALogP 5.17, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: DOCQSXZLQYAMIG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.94, ALogP 5.38, HBA 4, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2N2CCCCC2)no1
InChIKey: HRZABGYWLJNBTP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.35, ALogP 3.23, HBA 4, HBD 1, PSA 58.37, QED 0.94
Compound (SMILES): CCCCc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1
InChIKey: GFIYSLUWJLGDES-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.89, ALogP 3.34, HBA 6, HBD 0, PSA 72.64, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: WZSRXRVGJUPXSY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.16, ALogP 2.38, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1OC
InChIKey: VICRVDADXVVGGM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.37, ALogP 2.1, HBA 5, HBD 2, PSA 72.73, QED 0.82
Compound (SMILES): c1ccc2sc(NN=C3CCCC3)nc2c1
InChIKey: IPSWZQGHBLDAKY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 231.32, ALogP 3.64, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): COc1cc2nc(S)nc(NCCC(C)C)c2cc1OC
InChIKey: YALOTVIHYAFCNM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.42, ALogP 3.39, HBA 6, HBD 2, PSA 56.27, QED 0.63
Compound (SMILES): C=CCSc1nnc2[nH]c3nc4c(C)cccc4c-3nn12
InChIKey: CFKSJGAQSULBLG-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 296.36, ALogP 2.69, HBA 6, HBD 1, PSA 71.76, QED 0.46
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/C(=O)c1ccncc1
InChIKey: LKXOPRJGYYWDEI-VOTSOKGWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.31, ALogP 3.77, HBA 2, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(Nc2cccc(C(F)(F)F)c2)N1Cc1ccco1
InChIKey: MFIYERXCKARFAC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.35, ALogP 5.07, HBA 3, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: FLQYPSPAMWXJLY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 421.48, ALogP 2.82, HBA 5, HBD 1, PSA 96.44, QED 0.7
Compound (SMILES): O=C(O)CNC(=O)CC1SC(NN=C2CSC(=O)N2)=NC1=O
InChIKey: ZBVNZZFYPCFZNZ-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 345.36, ALogP -1.07, HBA 8, HBD 4, PSA 149.32, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: CKECVQYXPRUTPM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.32, ALogP 2.6, HBA 7, HBD 3, PSA 109, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1
InChIKey: ZHLDFJCYNCJBSW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.45, ALogP 2.69, HBA 4, HBD 1, PSA 79.62, QED 0.89
Compound (SMILES): COc1ccccc1C1=NN=C(Nc2cccc(S(=O)(=O)N(C)C)c2)SC1
InChIKey: BQTYJWNGTJFGHA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.52, ALogP 2.86, HBA 7, HBD 1, PSA 83.36, QED 0.83
Compound (SMILES): C/C(=C\c1ccc(N(C)C)cc1)[N+](=O)[O-]
InChIKey: XLLDXYINDPHTJG-CMDGGOBGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 206.25, ALogP 2.39, HBA 3, HBD 0, PSA 46.38, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccco1)NCC1COc2ccccc2O1
InChIKey: VOYUVQXRMDMSJG-BQYQJAHWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 2.25, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: XWDWVAFPRIAFDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463, ALogP 2.79, HBA 5, HBD 0, PSA 73.82, QED 0.7
Compound (SMILES): Cc1n[nH]c(C)c1N=Nc1cc(Cl)ccc1Cl
InChIKey: MFTCDLHOSXUWJT-UHFFFAOYSA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 269.14, ALogP 4.75, HBA 3, HBD 1, PSA 53.4, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccco2)c(OC)c1
InChIKey: JVRULJDJPNCHCE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.82, ALogP 4.45, HBA 5, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): Brc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1
InChIKey: ONUKEHKGPGJRRA-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 343.18, ALogP 3.69, HBA 5, HBD 1, PSA 55.88, QED 0.77
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3)Nc1ccccc1
InChIKey: YCSRTHAGBVGRFC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.53, ALogP 3.77, HBA 7, HBD 1, PSA 86.24, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccnc1
InChIKey: WHPVSPHJZFJDTM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.78, ALogP 3.59, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1
InChIKey: JAHJAOWYZVTTLZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.48, ALogP 4.14, HBA 7, HBD 2, PSA 122.93, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)no1
InChIKey: QLDCDVFJMSTHDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.46, ALogP 3.54, HBA 6, HBD 1, PSA 94.2, QED 0.51
Compound (SMILES): O=C(O)c1nn(-c2ccccc2)nc1-c1nn(-c2ccccc2)nc1C(=O)O
InChIKey: UNBAICFIWJSVJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.33, ALogP 1.91, HBA 8, HBD 2, PSA 136.02, QED 0.54
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: NUTCULFNOONNRU-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 541.47, ALogP 4.83, HBA 7, HBD 2, PSA 101.57, QED 0.31
Compound (SMILES): CN1C(=O)OC(C)(CCc2ccccc2)C1(C)O
InChIKey: MWGBNSPGDQBGNX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.31, ALogP 2.17, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): CCc1n[nH]c(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: HZTSTDCCDVMERB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 292.32, ALogP 2.25, HBA 6, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)c2noc3c2CCc2ccccc2-3)n(-c2ccccc2)n1
InChIKey: AJYOXFZCVXIKFG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 370.41, ALogP 4.19, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc1N
InChIKey: LIXHUQBBNZCTCB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.49, ALogP 2.82, HBA 9, HBD 2, PSA 119.67, QED 0.35
Compound (SMILES): O=C(Cc1cc(O)nc(O)n1)NCC1CCCO1
InChIKey: XOEPVEZOXBZHQK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 253.26, ALogP -0.27, HBA 6, HBD 3, PSA 104.57, QED 0.68
Compound (SMILES): Cc1nc(-c2ccccc2)cn(O)c1=O
InChIKey: GPVXYQHEFLQRLH-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 202.21, ALogP 1.46, HBA 4, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NCc2ccc(Cl)cc2)cc1
InChIKey: YLGYZZQFFUNCMT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.87, ALogP 2.89, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccccc1Oc1ccccc1
InChIKey: LPGGMRAUGFUFMF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.81, ALogP 5.06, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): C/C=C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChIKey: LDNIEKIKGYAISG-AHHXJRRUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 562.67, ALogP 4.93, HBA 5, HBD 2, PSA 114.09, QED 0.28
Compound (SMILES): CCOc1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2c1
InChIKey: QFINUVNBGSTCCE-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 376.46, ALogP 3.11, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIKey: RCTGQNOBUGGHNN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.32, ALogP 1.98, HBA 7, HBD 0, PSA 78.89, QED 0.69
Compound (SMILES): Nn1c(S)nnc1C1COc2ccccc2O1
InChIKey: SCESYRFXYMDSGI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 250.28, ALogP 0.79, HBA 7, HBD 2, PSA 75.19, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(N4CCOCC4)cc3)c2c1
InChIKey: XOKPVAFBMLWNSV-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 449.51, ALogP 4.17, HBA 8, HBD 1, PSA 89.99, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc(-n2c(-c3ccc(OC)cc3)nc3nc4ccccc4nc32)c1
InChIKey: JFGDLUYTSBETBR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.46, ALogP 4.82, HBA 7, HBD 0, PSA 79.13, QED 0.38
Compound (SMILES): O=C(c1ccc(Br)o1)N(Cc1ccccc1)c1ccccn1
InChIKey: HFRBKRDEDCCWBD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.21, ALogP 4.28, HBA 3, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): FC(F)(F)c1nnc2c(Sc3ccc(Cl)cc3)nc3ccccc3n12
InChIKey: NOSZMIRNIHHMSB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.78, ALogP 5.1, HBA 5, HBD 0, PSA 43.08, QED 0.48
Compound (SMILES): Cl.OC(CN1C2=NCCCN2c2ccccc21)c1ccc2c(c1)OCO2
InChIKey: TZPOTQFDKMVVIB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 2.54, HBA 6, HBD 1, PSA 57.53, QED 0.93
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccc(Br)cc2)on1
InChIKey: MTNDMCRCCWSTTD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.17, ALogP 3.75, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(COc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: QBNSURAFHYZPGW-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 314.34, ALogP 1.64, HBA 4, HBD 0, PSA 62.99, QED 0.86
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1
InChIKey: BKZDAHHUBCFASF-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 492.56, ALogP 4.21, HBA 7, HBD 1, PSA 114.63, QED 0.37
Compound (SMILES): CCCN1Cc2cccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2C1=O
InChIKey: SEIVEBIITHTAKR-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 411.93, ALogP 3.98, HBA 3, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): Oc1ccc(/C=C/c2nc3ccccc3nc2O)cc1
InChIKey: SLFHCRHBMXIBPI-JXMROGBWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.28, ALogP 3.21, HBA 4, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): O=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccccc1
InChIKey: JFXJPALAKOIIEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.34, ALogP 2.88, HBA 6, HBD 0, PSA 78.51, QED 0.41
Compound (SMILES): CCCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2
InChIKey: XCNTYAMCOLKFEW-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 344.53, ALogP 3.27, HBA 5, HBD 1, PSA 51.95, QED 0.91
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1nc2ccccc2[nH]1
InChIKey: LKSWINCXMUZJCZ-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 317.35, ALogP 3.73, HBA 3, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): CCOC(=O)NC(=O)CSc1nc2cc(OCC)ccc2[nH]1
InChIKey: FBXMCYKFOJUCNQ-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.37, ALogP 2.33, HBA 6, HBD 2, PSA 93.31, QED 0.79