lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)s1
InChIKey: XLOLSRZLSAYBSR-CXUHLZMHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 292.79, ALogP 3.4, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccccc1F)NC12CC3CC(CC(C3)C1)C2
InChIKey: XIRRJXJEDCNDND-RGVLZGJSSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 4606.2 nM (pChEMBL 5.340000152587891)
Descriptors: MW 315.39, ALogP 3.43, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIKey: RLHIZSJYBDWVEU-HAVVHWLPSA-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 431.91, ALogP 3.83, HBA 9, HBD 1, PSA 90.63, QED 0.22
Compound (SMILES): C=CCO/C(O)=C1\C(C)=Nc2nnnn2C1c1cccc(OC)c1OC
InChIKey: QLGOGGVEFRMSLJ-DTQAZKPQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.37, ALogP 2.36, HBA 9, HBD 1, PSA 103.88, QED 0.62
Compound (SMILES): CCn1c(/C=N/n2cnnc2)nc2ccccc21
InChIKey: SUXAEUUHEMWNQY-VIZOYTHASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.27, ALogP 1.53, HBA 6, HBD 0, PSA 60.89, QED 0.65
Compound (SMILES): CC/C(=N\NC(=O)c1ccccc1Cl)c1ccc(Br)s1
InChIKey: UQTJKVZJZAJFML-GZTJUZNOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.69, ALogP 4.71, HBA 3, HBD 1, PSA 41.46, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)O/N=C2/CC3CCC2(C)C3(C)C)c1
InChIKey: KXEOEKZAZBDEPB-CYVLTUHYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.39, ALogP 4.35, HBA 3, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): CSc1ccc(/C=N/Nc2nc(C)cc(O)n2)cc1
InChIKey: KPVDFRTUUXFPIL-RIYZIHGNSA-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 274.35, ALogP 2.66, HBA 6, HBD 2, PSA 70.4, QED 0.51
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)cc2)sc2cc(OC)ccc21
InChIKey: SZBQCYVEZHOBMW-VXPUYCOJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 2.63, HBA 7, HBD 0, PSA 79.12, QED 0.63
Compound (SMILES): CCCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12
InChIKey: UODHFNHKERORJI-ZMOGYAJESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.45, ALogP 3.56, HBA 7, HBD 2, PSA 111.33, QED 0.37
Compound (SMILES): O=C(N/N=C\c1ccncc1)c1ccccc1O
InChIKey: IJYMNXKIBGOXHZ-DHDCSXOGSA-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 241.25, ALogP 1.55, HBA 4, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc(F)cc2)C1
InChIKey: WACBOZFMUUSWSD-WSDLNYQXSA-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 386.45, ALogP 3.93, HBA 4, HBD 2, PSA 78.76, QED 0.35
Compound (SMILES): Cc1ccccc1C(=O)N/N=C/c1ccncc1
InChIKey: BRDBULMHZZUPMJ-MHWRWJLKSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.28, ALogP 2.15, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): C/N=c1\sc2ccccc2n1CC(O)COc1ccccc1
InChIKey: JUXWZYZYZPAEDB-ZCXUNETKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.41, ALogP 2.67, HBA 5, HBD 1, PSA 46.75, QED 0.79
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIKey: MHZUCJQWIYNCLZ-LSHDLFTRSA-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 371.8, ALogP 3.19, HBA 5, HBD 1, PSA 72.17, QED 0.55
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: BVZDVHBLSQVAHM-ZVHZXABRSA-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 454.5, ALogP 3.59, HBA 6, HBD 2, PSA 114.29, QED 0.38
Compound (SMILES): O=C(N/N=C/C=C/c1ccc(Br)cc1)C(O)c1ccccc1
InChIKey: VVLQLFGYGKEKOB-NYIWCXCSSA-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 359.22, ALogP 3.3, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): COC(=O)c1ccc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc1
InChIKey: HINAQWZRUFRKQE-GRSHGNNSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.77, ALogP 3.2, HBA 4, HBD 1, PSA 67.76, QED 0.53
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCC3)o1
InChIKey: GNFNGZPSNUXQKP-LZYBPNLTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.33, ALogP 3.76, HBA 4, HBD 0, PSA 49.29, QED 0.77
Compound (SMILES): CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2cc(OC)c(NC(C)=O)cc2OC)cc1
InChIKey: CSVUCNYNFSTCOI-WEMUOSSPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.53, ALogP 4, HBA 7, HBD 3, PSA 118.12, QED 0.27
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: PSCDFTXFXXANJX-QGOAFFKASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.29, ALogP 4.15, HBA 6, HBD 1, PSA 106.07, QED 0.36
Compound (SMILES): Oc1[nH]nc(C(F)(F)F)c1/C=N/Cc1cccs1
InChIKey: BQEYRWUHDBSRHR-LHHJGKSTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.25, ALogP 2.81, HBA 4, HBD 2, PSA 61.27, QED 0.85
Compound (SMILES): COc1ccc(/C=N/NC(=O)C[n+]2ccccc2)c(OC)c1.[Cl-]
InChIKey: NVRUIGRKOQENOD-SJDTYFKWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.34, ALogP 1.14, HBA 4, HBD 1, PSA 63.8, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1OC
InChIKey: YZGXEIYIPVFVIP-VCHYOVAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.33, ALogP 1.19, HBA 6, HBD 2, PSA 101.91, QED 0.49
Compound (SMILES): COc1ccc(C2CC(=O)C(/C=N/CCO)=C(O)C2)cc1OC
InChIKey: WIILKWZZLQTHRN-VCHYOVAHSA-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 319.36, ALogP 2.03, HBA 6, HBD 2, PSA 88.35, QED 0.78
Compound (SMILES): Cc1ccccc1/C=N/Nc1[nH]cnc2ncnc1-2
InChIKey: VKZLPWGVEXGHAD-NGYBGAFCSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.28, ALogP 2.06, HBA 5, HBD 2, PSA 78.85, QED 0.55
Compound (SMILES): Cn1c[n+](C)cc1/C=N/O.[I-]
InChIKey: URRPDMCHERJMMW-CDQVLDCRSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 140.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.4, QED 0.25
Compound (SMILES): CN1CCN(/N=C/c2ccc(Br)cc2)CC1.Cl
InChIKey: RYDNSSKQBPBNJI-KMZJGFRYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.19, ALogP 2.03, HBA 3, HBD 0, PSA 18.84, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)o1
InChIKey: GODWNBQZBRVFTQ-RQZCQDPDSA-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 295.3, ALogP 2.14, HBA 5, HBD 2, PSA 96.17, QED 0.57
Compound (SMILES): CCn1c(/C(C#N)=N/O)nc2ccccc21
InChIKey: FNQGBDAGOWMUND-NTEUORMPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 214.23, ALogP 1.76, HBA 5, HBD 1, PSA 74.2, QED 0.47
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1nccs1
InChIKey: XIRZYUHGRJVKMY-SSEHEHRJSA-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 327.43, ALogP 3.93, HBA 5, HBD 0, PSA 45.56, QED 0.63
Compound (SMILES): COc1cccc2cc(/C(=N/O)c3ccc(Br)cc3)oc12
InChIKey: NVJQJRGPUWCRPP-OBGWFSINSA-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 346.18, ALogP 4.43, HBA 4, HBD 1, PSA 54.96, QED 0.43
Compound (SMILES): C#CCOc1ccc(/C=N/O)cc1Cl
InChIKey: YGEPPYJOIUFKFM-KPKJPENVSA-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 209.63, ALogP 2.16, HBA 3, HBD 1, PSA 41.82, QED 0.36
Compound (SMILES): COc1ccc(-c2c/c(=N\c3ccc(C(=O)O)cc3)c3cc(C)ccc3o2)cc1
InChIKey: PULVLEWVTWLFOE-NJNXFGOHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.42, ALogP 5.35, HBA 4, HBD 1, PSA 72.03, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)Cc1ccccc1)c1cccs1
InChIKey: OTHRYGYDZYNCBC-RVDMUPIBSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.35, ALogP 2.83, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COc1ccc(C2C(C#N)=C(/N=C/N3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: UUTKHJYCBLPVKR-JVWAILMASA-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 434.54, ALogP 3.46, HBA 6, HBD 0, PSA 78.16, QED 0.53
Compound (SMILES): C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1
InChIKey: JYSIVMUQJLDKBP-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.64, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cc2ccccc2nc1Cl
InChIKey: MVWVGOZEZCAFDI-LSFURLLWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.74, ALogP 5.26, HBA 5, HBD 1, PSA 80.42, QED 0.28
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/c1nc2ccccc2[nH]1
InChIKey: UVZPCAOKEYAXCB-LZYBPNLTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.71, ALogP 3.67, HBA 3, HBD 2, PSA 61.27, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccccc1Cl
InChIKey: CSJXTUUPRBJFDK-CIAFOILYSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 367.79, ALogP 3.95, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c2O)c(C)c1
InChIKey: YEUUDXBDRLGHEL-SRZZPIQSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.4, ALogP 3.18, HBA 7, HBD 2, PSA 122.65, QED 0.39
Compound (SMILES): COc1cc(/N=C2/C(=O)N3CCCc4cccc2c43)cc(OC)c1
InChIKey: LKFIXXRCZOPEIP-LVZFUZTISA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.36, ALogP 3.12, HBA 4, HBD 0, PSA 51.13, QED 0.87
Compound (SMILES): COc1ccccc1/N=C/C1=C(O)OC2(CCCCC2)OC1=O
InChIKey: HZYSZBQRQWXKLC-WOJGMQOQSA-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 317.34, ALogP 3.4, HBA 6, HBD 1, PSA 77.35, QED 0.68
Compound (SMILES): CCC(=O)N/N=C(\C)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: FMUZGXHAXCADPD-OQLLNIDSSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 292.3, ALogP 1.83, HBA 5, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccc(Cl)cc1
InChIKey: LOMUUFFBUPDDFP-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 457.95, ALogP 4.69, HBA 6, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): COc1ccccc1/C=N/NC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1
InChIKey: RJEYCXHLEGVJBC-KOEQRZSOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.47, ALogP 3.44, HBA 5, HBD 2, PSA 75.08, QED 0.49
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3C)c2C)S(C)(=O)=O)cc1
InChIKey: HANKDBJEIYIABO-MFKUBSTISA-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 452.58, ALogP 3.63, HBA 5, HBD 1, PSA 83.77, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: ZXTRHVMIHVMJKJ-CXUHLZMHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.31, ALogP 3.03, HBA 3, HBD 2, PSA 66.48, QED 0.64
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3c2c(C)nn3-c2ccccc2)c1
InChIKey: WJXPLUYOMQNCMR-MUFRIFMGSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 446.51, ALogP 4.86, HBA 6, HBD 1, PSA 85.06, QED 0.31
Compound (SMILES): CN1C(=O)/C(=C/C(=O)O)S/C1=N/NC(=O)OC(C)(C)C
InChIKey: RZGZXESHXYLYDL-ZCRLHDOISA-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 301.32, ALogP 0.96, HBA 6, HBD 2, PSA 108.3, QED 0.58
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)ccc1OCC#N
InChIKey: HWSFPBDZOPLPHL-WSQAOADOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.55, ALogP 5.19, HBA 7, HBD 0, PSA 87.81, QED 0.42
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)cc1
InChIKey: SKUKUBNACXCUGL-FSJBWODESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.43, ALogP 1.85, HBA 11, HBD 2, PSA 159.23, QED 0.31
Compound (SMILES): Cn1/c(=N/N=C/c2ccc(N3CCOCC3)cc2)sc2ccccc21
InChIKey: GCIIWDWHLLBESV-WQNZTSTFSA-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 352.46, ALogP 3.01, HBA 6, HBD 0, PSA 42.12, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC)cc1
InChIKey: WLOHPFIRQKCIGH-DUDOGNRESA-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 446.3, ALogP 2.75, HBA 5, HBD 2, PSA 89.02, QED 0.37
Compound (SMILES): Cc1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccco2)cc1C
InChIKey: FHYQZCNGVIMWML-XMHGGMMESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.75, ALogP 4.15, HBA 6, HBD 1, PSA 81.26, QED 0.84
Compound (SMILES): Cc1ccnc(N/N=C/c2ccccc2)n1
InChIKey: NBMJAPKGSOJEEE-NTEUORMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.26, ALogP 2.23, HBA 4, HBD 1, PSA 50.17, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C/c2ccc(OC)cc2)c1
InChIKey: RXHAWMBLEZDHBV-KGENOOAVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.57, ALogP 3.16, HBA 8, HBD 1, PSA 89.68, QED 0.42
Compound (SMILES): COc1cccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)c1
InChIKey: NGWZGKDKWWRJEW-PNHLSOANSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.53, ALogP 4.25, HBA 6, HBD 1, PSA 83.89, QED 0.59
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIKey: DZRXAOCMVQHUMI-SSDVNMTOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 392.49, ALogP 3.64, HBA 7, HBD 2, PSA 98.19, QED 0.51
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1CO/N=C(\C#N)c1c(Cl)cccc1Cl
InChIKey: CEYYHTCEQRVERQ-PCLIKHOPSA-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 455.13, ALogP 6.71, HBA 5, HBD 0, PSA 71.41, QED 0.32
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)N/N=C/c1ccccc1
InChIKey: UFWCZVMMSANVKQ-XDHOZWIPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 50080 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.49, ALogP 3.02, HBA 6, HBD 2, PSA 100.52, QED 0.49
Compound (SMILES): CCN(CC)/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: QTMKLFSJAVHCMP-VHEBQXMUSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 330.45, ALogP 3.47, HBA 2, HBD 0, PSA 49.74, QED 0.62
Compound (SMILES): CCCN1C(=O)/C(=N\OCC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: SBWQYLUZBQMATM-DAFNUICNSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.5, ALogP 3.25, HBA 4, HBD 1, PSA 71, QED 0.75
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: YEKPULUZMRGLSI-LKUDQCMESA-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 440.54, ALogP 4.16, HBA 7, HBD 1, PSA 88.43, QED 0.41
Compound (SMILES): COc1ccc(CO/N=C/c2c(C)nc(O)nc2O)cc1
InChIKey: AACUVVMEFJMWSX-VIZOYTHASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.29, ALogP 1.76, HBA 7, HBD 2, PSA 97.06, QED 0.64
Compound (SMILES): O=C(O)CCC/N=C/c1c(O)oc2ccccc2c1=O
InChIKey: CYTUISHPIJEGKT-OVCLIPMQSA-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 275.26, ALogP 1.78, HBA 5, HBD 2, PSA 100.1, QED 0.64
Compound (SMILES): C/C(=N\c1ccccc1)C1=C(O)OCC1=O
InChIKey: PREYBDRPZJNJIB-MDWZMJQESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 217.22, ALogP 2.15, HBA 4, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1/C=N/n1c(C)nnc1C
InChIKey: KPQHCOZTSINBRV-VGOFMYFVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.17, ALogP 2.55, HBA 5, HBD 0, PSA 52.3, QED 0.82
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: OPOLKWVBRQDJAC-RGVLZGJSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.35, ALogP 2.53, HBA 5, HBD 2, PSA 89.02, QED 0.66
Compound (SMILES): COc1ccc(CCC(=O)N/N=C\c2cccs2)cc1
InChIKey: GYNQVUHQXZDDSQ-WJDWOHSUSA-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 288.37, ALogP 2.84, HBA 4, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): CCC1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)Cn1c2ccccc2c(=O)c2ccccc21
InChIKey: YJRMCBQSZLBKBK-UXHLAJHPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 511.58, ALogP 4.98, HBA 7, HBD 1, PSA 109.84, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=S)Nc2cccnc2)cc1
InChIKey: UEQRQDZXCAEJBS-YBFXNURJSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.44, ALogP 3.7, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC
InChIKey: ZAOQJIZBQXSYBM-RDRPBHBLSA-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 568.65, ALogP 3.05, HBA 8, HBD 2, PSA 135.63, QED 0.24
Compound (SMILES): Cc1ccc2occ(/C=N/O)c(=O)c2c1
InChIKey: ZMADWYYNFSUAMK-LFYBBSHMSA-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 203.2, ALogP 1.91, HBA 4, HBD 1, PSA 62.8, QED 0.44
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(Cl)cccc2Cl)c1CN1CCOCC1
InChIKey: SSTDKZNAMUJFCJ-ODCIPOBUSA-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 466.29, ALogP 1.14, HBA 11, HBD 2, PSA 149.58, QED 0.4
Compound (SMILES): Fc1ccccc1-c1cs/c(=N\c2cccnc2)n1CCCn1ccnc1
InChIKey: AHWQMRNCOPKAGT-GFMRDNFCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 4.27, HBA 6, HBD 0, PSA 48, QED 0.5
Compound (SMILES): COc1cc(/C=N/N(C)C)ccc1OC(=O)c1ccco1
InChIKey: SULMITOUESZHII-MHWRWJLKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.3, ALogP 2.4, HBA 6, HBD 0, PSA 64.27, QED 0.37
Compound (SMILES): Cn1ccs/c1=N\C(=O)Nc1cccc(Cl)c1
InChIKey: VXVHNTWNSVPFOF-KAMYIIQDSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 267.74, ALogP 2.87, HBA 3, HBD 1, PSA 46.39, QED 0.85
Compound (SMILES): O=C(N/N=C/c1ccc(OCC2COCCO2)cc1)c1ccc(Br)cc1
InChIKey: ITGNYSARGJOTTL-SRZZPIQSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.28, ALogP 3.01, HBA 5, HBD 1, PSA 69.15, QED 0.58
Compound (SMILES): CC(=O)/C(=N/Nc1cccc(Cl)c1)N1CCOCC1.Cl
InChIKey: LCEKMYCWKGBIKW-UNVLYCKESA-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 281.74, ALogP 1.99, HBA 4, HBD 1, PSA 53.93, QED 0.52
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc(Br)cc1
InChIKey: UYVHMKYZWQPRQA-RQZCQDPDSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.17, ALogP 3.26, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)cc1
InChIKey: DHKPHKWBWSLFKR-FYJGNVAPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.49, ALogP 4.17, HBA 5, HBD 0, PSA 39.3, QED 0.46
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N/N=C/c1ccc(F)cc1
InChIKey: MADOWIHVMCLFJO-KEBDBYFISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.32, ALogP 3, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccccn1
InChIKey: RKSPDRGYXVCSEC-SAPNQHFASA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.38, ALogP 3.28, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2C)c1
InChIKey: VFFSEEMAXGTGCH-AFUMVMLFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 468.36, ALogP 4.21, HBA 5, HBD 2, PSA 88.38, QED 0.43
Compound (SMILES): CC(=N\O)/C(CN(C)C)=N/O
InChIKey: DOEFUIMTXWAGKN-KQQUZDAGSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 159.19, ALogP 0.23, HBA 5, HBD 2, PSA 68.42, QED 0.35
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)C(O)c1ccccc1
InChIKey: TWQZWFXUEHGDSY-KNTRCKAVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.35, ALogP 2.58, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccs1
InChIKey: JVWJDBLFPOGJGF-DTQAZKPQSA-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 303.38, ALogP 3.73, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIKey: LDQXAOQVUJRIDO-NGYBGAFCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.19, ALogP 2.2, HBA 6, HBD 1, PSA 113.11, QED 0.27
Compound (SMILES): CCN1C(=O)CS/C1=N\C12CC3CC(CC(C3)C1)C2
InChIKey: GMGZVTAXWYBZQJ-PEZBUJJGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.42, ALogP 2.91, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CCCC1C(C(=O)OCC)=C(C)N=C(C)/C1=C(/O)OCC
InChIKey: YWWRDQDXYDNHQX-FYWRMAATSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.38, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): COc1ccc(/C=N\Nc2ccccn2)c(OC)c1
InChIKey: VCBFABXCFGIWDO-YBEGLDIGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.29, ALogP 2.54, HBA 5, HBD 1, PSA 55.74, QED 0.66