lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1c[nH]c2ccccc12
InChIKey: PFUKMVHTMUPUMZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.51, ALogP 4.85, HBA 8, HBD 1, PSA 85.42, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3cccnc3)c(C)o2)cc1
InChIKey: VRKCHOIJRFZQSF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.47, ALogP 2.62, HBA 6, HBD 1, PSA 100.31, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc3nc(C)cc(N4CCN(c5cccc(C)c5)C(C)C4)n3n2)cc1
InChIKey: YBJIJLKFDGREGT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.54, ALogP 4.43, HBA 6, HBD 0, PSA 49.56, QED 0.5
Compound (SMILES): Cc1cccc(CCNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)c1
InChIKey: QVQQMKISATYSFS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 363.48, ALogP 4.9, HBA 3, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cn1cccc1P(=O)(c1cccn1C)c1cccn1C
InChIKey: GVPONYBUXVCKFB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 287.3, ALogP 1.34, HBA 4, HBD 0, PSA 31.86, QED 0.67
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1
InChIKey: XJJOWVAIIYDWKM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.02, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): C/C(=N/O)c1ccc2cc(Br)c3ccccc3c2c1
InChIKey: MNNDVSWQIULTHP-ZDLGFXPLSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.18, ALogP 4.95, HBA 2, HBD 1, PSA 32.59, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1cccnc1.Cl
InChIKey: UERNJMULYSEAOV-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 351.41, ALogP 3.82, HBA 6, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c(Br)c1
InChIKey: DZXPYQNMXFENMU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.32, ALogP 5.86, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: DHLYKKSSPYHOIU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9415 nM (pChEMBL 5.03000020980835)
Descriptors: MW 343.38, ALogP 3.75, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1CC=CCC1
InChIKey: DFIBLPWNKGOUGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.39, ALogP 3.33, HBA 4, HBD 1, PSA 76.11, QED 0.75
Compound (SMILES): C[C@@H](Cc1cccc(C(F)(F)F)c1)NCCCc1ccccc1
InChIKey: QQJPJXPWFWDIGG-HNNXBMFYSA-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 321.39, ALogP 4.86, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1Cl
InChIKey: XUOHSSZCOUNAHN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.82, ALogP 5.05, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): COCCCN=C(S)NNC(=O)c1ccccc1Br
InChIKey: DTXSRUOSRYISND-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 346.25, ALogP 2.01, HBA 3, HBD 3, PSA 62.72, QED 0.25
Compound (SMILES): O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: AMDPEJNKNYHMLY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.63, ALogP 4.04, HBA 6, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): O=C(Cc1ccc(-n2cnnn2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: RICXLHFMLMYEED-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.43, ALogP 2.29, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)cc1
InChIKey: XANKRDQXZRJKJN-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 464.55, ALogP 2.85, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): Cl.Cl.Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl
InChIKey: BXAONUZFBUNTQR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.13, ALogP 3.82, HBA 2, HBD 2, PSA 52.04, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)cc1OC
InChIKey: CASXFQWVWAUGKD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.92, ALogP 4.94, HBA 5, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): COc1ccc(C(CCNC(C)c2ccccc2)C(C)C)cc1
InChIKey: FSRSEQHPNWNBKP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.47, ALogP 5.18, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N\C(=O)c1cccc(C)c1
InChIKey: YKMROHNVACUVBR-OLFWJLLRSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.53, ALogP 3.05, HBA 8, HBD 0, PSA 104.26, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1cnccn1
InChIKey: RZWKZIBNIIKMEP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.35, ALogP 3.71, HBA 7, HBD 1, PSA 94.05, QED 0.61
Compound (SMILES): CC(=O)c1c(C)n(CCCOC(C)C)c2ccc(O)cc12
InChIKey: ZOGXCVQEIIUKKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.38, ALogP 3.67, HBA 4, HBD 1, PSA 51.46, QED 0.65
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1CNc1nccs1
InChIKey: LYSNWLOLBOCKMM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 275.16, ALogP 3.77, HBA 4, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)n1
InChIKey: KLPVUJSLDAGIPR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.48, ALogP 2.03, HBA 11, HBD 1, PSA 121.12, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)cc1C
InChIKey: ZLWLGDPVSRFLKF-LICLKQGHSA-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 351.41, ALogP 2.8, HBA 4, HBD 1, PSA 71.41, QED 0.67
Compound (SMILES): Clc1ccc(SCc2cn3ccccc3n2)cc1
InChIKey: PIRPQJDQZWBMJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.78, ALogP 4.28, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Br.Cc1ccc(-c2csc3nc(=O)c(C)nn23)cc1
InChIKey: VYAMINRLNVVOOI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.32, ALogP 2.43, HBA 5, HBD 0, PSA 47.26, QED 0.67
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
InChIKey: QJPBEYAQFWMEQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.5, ALogP 3.16, HBA 7, HBD 2, PSA 119.51, QED 0.58
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=C/c1sccc1C1OCCO1
InChIKey: KKJYAGFAXWHDOK-CSKARUKUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.43, ALogP 2.87, HBA 6, HBD 0, PSA 76.39, QED 0.8
Compound (SMILES): CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NCc1ccccc1Cl
InChIKey: CDZHDRCHMIIJEO-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 638.3 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.96, ALogP 3.11, HBA 5, HBD 2, PSA 92.34, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc1
InChIKey: UNDDXMPGFXYSLT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.4, ALogP 3.84, HBA 5, HBD 1, PSA 81.43, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3ccco3)S2)cc1
InChIKey: KVRKGBLBLCFCQC-UKTHLTGXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.4, ALogP 2.24, HBA 6, HBD 1, PSA 97.97, QED 0.84
Compound (SMILES): O=C(CCCCCCCC(=O)NCC1CCCO1)NCC1CCCO1
InChIKey: PVUIBSVZAWEBBD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.49, ALogP 2.31, HBA 4, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): CC(=O)NCCNc1nc(-c2c(C)noc2C)nc2ccccc12
InChIKey: HLYULGIODFRLCG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.37, ALogP 2.45, HBA 6, HBD 2, PSA 92.94, QED 0.7
Compound (SMILES): O=C(Cn1nc(-c2cccc(Cl)c2)ccc1=O)Nc1ccccc1Br
InChIKey: ZHPSYCIZUNJLPT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.68, ALogP 3.96, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(NC(=O)NC2CCCCC2)s1
InChIKey: KMMFXHMNNZFIEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.55, ALogP 3.73, HBA 7, HBD 3, PSA 105.24, QED 0.46
Compound (SMILES): Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)c2ccco2)n1
InChIKey: QWMMYDYTKDDDCJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.46, ALogP 3.42, HBA 5, HBD 3, PSA 108.2, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc1
InChIKey: KXUYLKDOFUUBDG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.46, ALogP 4.61, HBA 4, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): O=C(Nc1ccc(OC(=O)N2CCCCC2)cc1)N1CCOCC1
InChIKey: BNPSEBQRNZWVKO-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 333.39, ALogP 2.54, HBA 4, HBD 1, PSA 71.11, QED 0.9
Compound (SMILES): CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: WHBBJVDCIMXIAD-CMDGGOBGSA-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 314.37, ALogP 3.01, HBA 4, HBD 2, PSA 71.34, QED 0.52
Compound (SMILES): Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)cc2c1
InChIKey: XLQROXSEHISHMD-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 427.91, ALogP 4.8, HBA 5, HBD 1, PSA 82.86, QED 0.59
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccs2)cc1OC
InChIKey: OYLLCLQAQZOMDU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.46, ALogP 3.92, HBA 9, HBD 1, PSA 91.41, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NC(Cc4c[nH]c5ccc(O)cc45)C(=O)O)ccc23)cc1
InChIKey: BAXWAFNJUDITDD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.54, ALogP 4.23, HBA 7, HBD 4, PSA 151.09, QED 0.2
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1Cn1c(SCc2cccc(F)c2)nc2cccnc21
InChIKey: BFEBDRLNDCNCNN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 509.4, ALogP 6.64, HBA 6, HBD 0, PSA 56.74, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2cccc(F)c2)C(c2ccsc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: JVHDGAAXISWKOF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.51, ALogP 5.97, HBA 4, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1cccc(Br)c1
InChIKey: JBXKHAAFCMCAFR-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.15, ALogP 1.2, HBA 3, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CCSc1nnc2nc3c(c(O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIKey: UFAVFTCLQFQRBQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 8602.76 nM (pChEMBL 5.070000171661377)
Descriptors: MW 366.49, ALogP 4.37, HBA 6, HBD 1, PSA 63.31, QED 0.68
Compound (SMILES): COc1ccc(C(=O)/C=C\N2CCOCC2)cc1
InChIKey: UBJDFKYEOFOQTO-SREVYHEPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.29, ALogP 1.72, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CCOc1cc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)ccc1O
InChIKey: SFQOBGJTPXPJNS-LFIBNONCSA-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 398.39, ALogP 2.63, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CCC(NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)O
InChIKey: HUAXKTQWJRYZNV-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69511 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 385.42, ALogP 3.29, HBA 5, HBD 2, PSA 109.75, QED 0.65
Compound (SMILES): Cc1ccc(C2CC2c2nnc(S)n2-c2cccc(C)c2)cc1
InChIKey: VEORGKHHPILGTA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.45, ALogP 4.44, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CN(C)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(C)C)n1
InChIKey: JDCQZZSMUCPTGN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.46, ALogP 2.34, HBA 8, HBD 1, PSA 83.48, QED 0.59
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: JSPKGGRGOFEARE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.39, ALogP 3.35, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CN(C)Cc1c(O)ccc2c3c(c(=O)oc12)CCCCC3
InChIKey: IHXVIQPMKGRQAY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.36, ALogP 2.83, HBA 4, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): Cc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1
InChIKey: ZZCFEKCNAKAUQE-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 362.55, ALogP 4.95, HBA 6, HBD 0, PSA 34.89, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3cn4ccccc4n3)c2)cc1
InChIKey: VSJSSZYIKUVHHH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.39, ALogP 4.56, HBA 3, HBD 1, PSA 46.4, QED 0.6
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: NNWRGVYABSSFHW-CXYTUPGOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 601.7, ALogP 5, HBA 7, HBD 1, PSA 124.61, QED 0.42
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: NXNMRMWZQDVZGA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 349.39, ALogP 4.17, HBA 3, HBD 2, PSA 79.53, QED 0.7
Compound (SMILES): COc1cc(CN2CCCC(C(=O)c3sccc3C)C2)cc(Cl)c1O
InChIKey: JGCURWMSQCMXSV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.91, ALogP 4.52, HBA 5, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CN(Cc1cc2ccccc2nc1O)S(=O)(=O)c1ccccc1
InChIKey: UVWPNPVGZYVQCR-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.39, ALogP 2.76, HBA 4, HBD 1, PSA 70.5, QED 0.8
Compound (SMILES): COc1ccccc1C1CN(c2ccccc2)N=C1c1cccs1
InChIKey: KTKQHVZUOQDOQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.44, ALogP 4.76, HBA 4, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): CC(CCC(=O)O)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: OFLOJYUEVWVCRY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 601.91, ALogP 6.32, HBA 3, HBD 3, PSA 77.76, QED 0.38
Compound (SMILES): COc1ccccc1-n1c(O)nc2c(C(N)=O)nc(-c3cccnc3)nc21
InChIKey: ONWGGYYFEQJNEH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.35, ALogP 1.69, HBA 8, HBD 2, PSA 129.04, QED 0.56
Compound (SMILES): CCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC1CCCCC1
InChIKey: ZYQOYBZOWCSTEN-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 452.35, ALogP 3.01, HBA 7, HBD 2, PSA 90.3, QED 0.61
Compound (SMILES): C[C@@](N)(C(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIKey: MVDSFPIEJILRME-VIFPVBQESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.26, ALogP 0.19, HBA 4, HBD 3, PSA 117.69, QED 0.65
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc12
InChIKey: SDRZKHLLCVTXPC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.46, ALogP 2.95, HBA 5, HBD 1, PSA 91.06, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1OC
InChIKey: YHDLGXRWJVGSTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.38, ALogP 4.01, HBA 6, HBD 2, PSA 90.3, QED 0.63
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)C1
InChIKey: PGGICYAIOOLWRL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 386.47, ALogP 3.16, HBA 6, HBD 0, PSA 68.73, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1cc(-c2nnc(Nc3cc(C)ccc3C)c3ccccc23)ccc1C
InChIKey: VJNMIIKHSLDNNN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.55, ALogP 4.87, HBA 5, HBD 2, PSA 83.98, QED 0.47
Compound (SMILES): O=C(COc1ccccc1)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIKey: GNYWLYBHAFUJNX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.47, ALogP 3.57, HBA 5, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(C(=O)OC)c1C
InChIKey: CVXKZNMEPOHGCQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 521.66, ALogP 6.16, HBA 7, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): CSc1nn(CC(=O)Nc2ccc(C)cc2C)c(N)c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NXFBIQXIVPPXKU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465, ALogP 3.93, HBA 7, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): CC(C)OC(=O)c1cc(NC(=O)c2nn(C)cc2Br)cc(C(=O)OC(C)C)c1
InChIKey: KMQDMPCSMXLDHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.31, ALogP 3.57, HBA 7, HBD 1, PSA 99.52, QED 0.67
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIKey: PFPSZTQEMIPHLM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.88, ALogP 6.56, HBA 4, HBD 1, PSA 64.36, QED 0.35
Compound (SMILES): COC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1
InChIKey: NKMLPDFXBCJEHK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.25, ALogP 1.84, HBA 7, HBD 0, PSA 100.4, QED 0.48
Compound (SMILES): CCOc1c(Cl)cc(CNc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: BASHAYYKLSPQMF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.86, ALogP 3.01, HBA 5, HBD 2, PSA 90.65, QED 0.78
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccco2)s1)NC1CCCC1
InChIKey: IZLACDHQKNTYHN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.44, ALogP 2.53, HBA 7, HBD 2, PSA 97.12, QED 0.61
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc3nsnc23)c(C)c1
InChIKey: KCMIOECDPHLACM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.38, ALogP 3.33, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O
InChIKey: MTGQGBKKBSMQCF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.42, ALogP 2.27, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCO)C1c1cccc(F)c1)c1ccc(Cl)cc1
InChIKey: RNYUVEARJVNZGM-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 375.78, ALogP 3.05, HBA 4, HBD 2, PSA 77.84, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)cc1OC
InChIKey: YIVCEVBQHYTVAM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.62, ALogP 4.2, HBA 8, HBD 1, PSA 83.2, QED 0.32
Compound (SMILES): N#Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1
InChIKey: JDDSTBKJFYWBTA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.44, ALogP 3.8, HBA 3, HBD 1, PSA 73.2, QED 0.75
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccccn2)CC1
InChIKey: HTRVJZNOJDISMZ-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 344.42, ALogP 2.97, HBA 4, HBD 0, PSA 39.68, QED 0.73
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)c(C)c2)o1
InChIKey: GYBXALQFPOKXLG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.6, ALogP 5.64, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): O=C(O)CC1C(=O)NCCN1CCCc1ccccc1
InChIKey: DUANFASSZWBAOS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 276.34, ALogP 0.89, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1
InChIKey: PVNNAWPWKQDGFY-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 292.34, ALogP 0.77, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): Cl.OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)C1CN2CCC1CC2
InChIKey: MHAULCCKFNKBQM-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 = 1258925.4 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 362.3, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: HXMCUJDBYSHPJF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 0, PSA 49.58, QED 0.86