lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1C
InChIKey: IHTIAVMXLQAPNF-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 468.6, ALogP 2.41, HBA 6, HBD 0, PSA 93.22, QED 0.65
Compound (SMILES): c1ccc2c(c1)ncn2-c1ccc(-c2ccnc(-c3ccncc3)n2)cc1
InChIKey: LZRPTEXKZHUVIC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.4, ALogP 4.54, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): Clc1ccc(C2CSc3c4ncnc-4ncn32)cc1
InChIKey: QGTALEBYVBRVQE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 288.76, ALogP 3.13, HBA 5, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): COc1cccc(C(=O)NCCOc2cc(C)cc(C)c2)c1
InChIKey: LDAHLNAPROTDTG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 299.37, ALogP 3.12, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): Cc1ccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)cc1
InChIKey: YXFOQVHWWKLSAF-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.66, ALogP 3.93, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc2n1
InChIKey: ICJZUJNDVYAWEM-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 381.4, ALogP 1.61, HBA 8, HBD 0, PSA 109.77, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ncn(-c3ccccc3)n2)c1
InChIKey: NACXUVGHBUAOIF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.34, ALogP 3.14, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): O=C(NNC(=O)C1CC1)c1cc2cc3ccccc3nc2s1
InChIKey: XNNZOOLCYBWFTC-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 311.37, ALogP 2.62, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(OC)cc5)sc4n3)CC2)cc1
InChIKey: LZEYLYHDGWTYJO-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 521.6, ALogP 2.56, HBA 10, HBD 0, PSA 98.5, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1)C1CC1
InChIKey: VCRJNSQZSKSUOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.73, ALogP 4.89, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCC(C)n1c(SC(C)C#N)nc2ccccc2c1=O
InChIKey: XQKDWOZTCSCTKC-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 287.39, ALogP 3.37, HBA 5, HBD 0, PSA 58.68, QED 0.64
Compound (SMILES): O=C(NCCC1CC1(Cl)Cl)Nc1ccccc1
InChIKey: CYOADUWVWUWXDC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.16, ALogP 3.39, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)cc1
InChIKey: UWRFDQOQDMRKCU-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.48, ALogP 3.68, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): Cc1occc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: ROJXTCDVXKNYKB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 245.23, ALogP 2.54, HBA 3, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2c1
InChIKey: OEXDDQSHGYFOCH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2)S1
InChIKey: RMLYAKOYOPUMML-SDNWHVSQSA-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 272.33, ALogP 1.78, HBA 4, HBD 1, PSA 69.96, QED 0.67
Compound (SMILES): CC(C)c1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
InChIKey: RWYDHRZWMMQRHT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.51, ALogP 4.02, HBA 5, HBD 2, PSA 97.39, QED 0.57
Compound (SMILES): CCCOc1cccc(C(=O)Nc2cccnc2)c1
InChIKey: CKMRFLFXSRXSRM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 256.31, ALogP 3.12, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC1CN(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)CC(C)O1
InChIKey: PKRLZVFHCMZUMS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.4, ALogP 3.58, HBA 5, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3cccc(Cl)c3C)nc2n1
InChIKey: NJJUTTFYNHYXPW-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 351.74, ALogP 3.58, HBA 5, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)C1c1ccc(C(=O)OC)cc1
InChIKey: VDMNQJAEEJPTSQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.45, ALogP 2.47, HBA 8, HBD 1, PSA 111.6, QED 0.5
Compound (SMILES): COc1ccc(C2(C(=O)NCC3CCCO3)CCOCC2)cc1
InChIKey: BJONZHQKJMCVRF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.4, ALogP 2.04, HBA 4, HBD 1, PSA 56.79, QED 0.9
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1C
InChIKey: WLNYZYUCOPBPTK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 457.55, ALogP 2.26, HBA 7, HBD 0, PSA 92.83, QED 0.58
Compound (SMILES): Cc1ccc(OCC(=O)NCc2ccccn2)c(Br)c1
InChIKey: VEZCYEMCCGWUJM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.2, ALogP 2.85, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)nc1
InChIKey: FYJXIPHXFGFEGT-UHFFFAOYSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 209.21, ALogP 0.83, HBA 5, HBD 0, PSA 68.5, QED 0.53
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)N3CCCCC3)c(N)c12
InChIKey: FVNNYBWGXRDHNG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.43, ALogP 2.96, HBA 5, HBD 1, PSA 68.45, QED 0.94
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1
InChIKey: NDINGFJZOCYOFC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.39, ALogP 3.43, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): CCN(Cc1ccncc1)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: CDOBSJGYXLOJTD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 393.53, ALogP 2.59, HBA 5, HBD 0, PSA 70.58, QED 0.76
Compound (SMILES): CCc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: WUUDVRRYARVIBD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5855 nM (pChEMBL 5.230000019073486)
Descriptors: MW 277.32, ALogP 3.47, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CSc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1
InChIKey: SXNHQIPFQGQCDN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.48, ALogP 5.11, HBA 5, HBD 0, PSA 63.41, QED 0.42
Compound (SMILES): Cc1cccc2c1N(C(=O)c1ccco1)C(C)(C)c1ssc(=S)c1-2
InChIKey: XIMYFKZWRYQNAU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.52, ALogP 6, HBA 5, HBD 0, PSA 33.45, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RFXBRMXLBRTUPN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.44, ALogP 3.92, HBA 5, HBD 1, PSA 77.52, QED 0.67
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GSMJIXGYXGKFDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.46, ALogP 1.44, HBA 6, HBD 0, PSA 104.07, QED 0.31
Compound (SMILES): CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC
InChIKey: BPOAKGZGRJKDBQ-GZTJUZNOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.5, ALogP 2.48, HBA 8, HBD 1, PSA 103.4, QED 0.27
Compound (SMILES): Cc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: IPFYZWASKJIRKT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.57, ALogP 3.04, HBA 5, HBD 1, PSA 70.08, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSC(=S)N1CCOCC1
InChIKey: GYGKIASSAZMTDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.44, ALogP 1.63, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WECDCLLZHYKYNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCCc1cc(O)nc(SCc2nc(-c3ccccc3F)no2)n1
InChIKey: NDEWDZAQTLPHQY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.39, ALogP 3.62, HBA 7, HBD 1, PSA 84.93, QED 0.54
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(C)c1C
InChIKey: BXYKXZGBPSRLGF-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 405.51, ALogP 2.94, HBA 9, HBD 1, PSA 98.48, QED 0.51
Compound (SMILES): N#CCC(=O)NCCCOC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: BTXZPTZKGVIEIA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.17, ALogP 2.96, HBA 4, HBD 2, PSA 91.22, QED 0.78
Compound (SMILES): Clc1ccc(CSc2nccn2Cc2ccccc2)cc1
InChIKey: DXFQOZHIWCKOFB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.84, ALogP 4.88, HBA 3, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): CCOC(=O)N(CC)OC(=O)Nc1ccc(Cl)cc1
InChIKey: CMQJTFINVMGTDA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 286.72, ALogP 3.28, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): CCOC(=O)c1cnn(Cc2cccc(Cl)c2)c1C
InChIKey: CCGOSYGIFCBEKP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.74, ALogP 3.07, HBA 4, HBD 0, PSA 44.12, QED 0.81
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1
InChIKey: KWMSUKZZZHURHL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.59, ALogP 3.97, HBA 6, HBD 2, PSA 113.62, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)C1CCCO1
InChIKey: ZNSBIKBRHAGHHC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.35, ALogP 2.93, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Oc1cc(Cl)cc(Cl)c1Cl
InChIKey: WWGQHTJIFOQAOC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1
InChIKey: RNWSCCTYWXDTJL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 375.86, ALogP 3.49, HBA 4, HBD 1, PSA 65.79, QED 0.89
Compound (SMILES): COc1ccc(-c2csc(NC(=O)COC(=O)Cc3ccccc3)n2)cc1OC
InChIKey: VGYNARWBPIMFEZ-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 412.47, ALogP 3.55, HBA 7, HBD 1, PSA 86.75, QED 0.57
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccccc3)CC2=O)c(C)c1.O=C(O)C(=O)O
InChIKey: IIEKXJPRTBHZQI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.4, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COCC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: FQJKVWGRKBADFP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.32, ALogP 2.54, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(C)Oc1ccc(/C=C(\NC(=O)/C=C/c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: HQTNHCWSJFYYHT-CYABFNOHSA-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 484.56, ALogP 4.47, HBA 5, HBD 3, PSA 109.25, QED 0.29
Compound (SMILES): COc1cc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3ccc(C)nc32)cc(OC)c1
InChIKey: KWOWWWQJDCYOAH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.48, ALogP 3.73, HBA 7, HBD 1, PSA 99.52, QED 0.41
Compound (SMILES): COc1c(O)cccc1-c1nnn(CCC(=O)OCC(=O)c2ccccc2)n1
InChIKey: PNTJSSYHRIMMHB-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71500 nM (pChEMBL 4.145999908447266)
Descriptors: MW 382.38, ALogP 1.87, HBA 9, HBD 1, PSA 116.43, QED 0.46
Compound (SMILES): c1ccc(CN2CCN(c3nc(-c4ccccc4)nc(-n4ccnc4)n3)CC2)cc1
InChIKey: DDUKPCDXWZKXIU-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 397.49, ALogP 3.05, HBA 7, HBD 0, PSA 62.97, QED 0.52
Compound (SMILES): O=C1CC(Nc2ccccc2)C(=O)N1CCc1ccccc1
InChIKey: DOQZJXDPOAYAPN-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 294.35, ALogP 2.47, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2cccs2)cc1
InChIKey: ODTYMVUUSOJDMS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.94, ALogP 4.54, HBA 4, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1
InChIKey: JSKHGTHCFFUUKM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 496.56, ALogP 4.24, HBA 7, HBD 1, PSA 93.65, QED 0.53
Compound (SMILES): CC1CCCC(NC(=S)NC(=O)c2cncc(Br)c2)C1C
InChIKey: YHAHWDDJQFCNFB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.32, ALogP 3.27, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCC1
InChIKey: OPDRHPOXBMWTHB-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 348.2, ALogP 3.49, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/C=C/Nc3ccccc3)C2=O)c1
InChIKey: YQPYPPCSHBFUPP-JOOVPGNMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.37, ALogP 3.13, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1COc1ccccn1
InChIKey: QUGITMYVDVMJSP-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91134 nM (pChEMBL 4.039999961853027)
Descriptors: MW 451.53, ALogP 5.75, HBA 5, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): COCCN=C(S)NC12CC3CC(CC(C3)C1)C2
InChIKey: YHMWNWCXIPRUOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.43, ALogP 2.48, HBA 2, HBD 2, PSA 33.62, QED 0.36
Compound (SMILES): O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1c[nH]c2ccccc12
InChIKey: WIYPPKPLHLWCFV-OVCLIPMQSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 36563 nM (pChEMBL 4.440000057220459)
Descriptors: MW 349.32, ALogP 2.97, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1ccc(F)cc1F
InChIKey: HPWNBVGLVLBXET-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.37, ALogP 3.84, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): COc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: FXKQOZCQLHMNOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.34, ALogP 2.1, HBA 8, HBD 1, PSA 135.51, QED 0.26
Compound (SMILES): Cc1nc2ccccn2c1C(=O)Nc1ccc(Cl)cc1
InChIKey: LNLJMJRUVVKNEU-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 285.73, ALogP 3.55, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COc2ccc3ccc(=O)oc3c2)c1C
InChIKey: ZNUWCFDFPWSKRK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 339.35, ALogP 3.2, HBA 5, HBD 1, PSA 89.37, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)CC1
InChIKey: FQRNZPAJPCGYMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.56, ALogP 3.5, HBA 7, HBD 0, PSA 78.87, QED 0.58
Compound (SMILES): O=c1cnc2cncnc2n1Cc1ccccc1
InChIKey: MTKXIQKKONQTQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.25, ALogP 1.23, HBA 5, HBD 0, PSA 60.67, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIKey: NLMHRWJONQQQPP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.33, ALogP 2.72, HBA 3, HBD 0, PSA 63.45, QED 0.65
Compound (SMILES): O=C(O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: GGOGASVIGCGHDI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.38, ALogP 2.42, HBA 6, HBD 2, PSA 95.94, QED 0.84
Compound (SMILES): COCCNc1oc(-c2ccc(OC)cc2)nc1C#N
InChIKey: ZHRGRHDFNCJTJX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.29, ALogP 2.28, HBA 6, HBD 1, PSA 80.31, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccnc2)no1
InChIKey: IRKPSQXBAPUXOK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.28, ALogP 2.62, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1
InChIKey: UNQRVZUMSWJRSU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.33, ALogP 3.4, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1OC
InChIKey: WKNTUXJHZHYEIV-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 592.81, ALogP 5.15, HBA 7, HBD 0, PSA 93.22, QED 0.29
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1N1CCOCC1
InChIKey: CAHPBNWTJHOGDX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.89, ALogP 4.47, HBA 5, HBD 0, PSA 55.57, QED 0.41
Compound (SMILES): C=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC
InChIKey: WWDWLWXVVMFKTP-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 370.43, ALogP 2.86, HBA 8, HBD 0, PSA 79.13, QED 0.34
Compound (SMILES): COc1ccc(CN2CCC(CO)(Cc3ccccc3)CC2)cc1Cn1cccn1
InChIKey: BSHMTRPCTLSSFW-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 405.54, ALogP 3.76, HBA 5, HBD 1, PSA 50.52, QED 0.62
Compound (SMILES): COC(=O)C(Cc1ccc(OC(=O)c2ccccc2C)cc1)N1Cc2ccccc2C1=O
InChIKey: IYNYDRQKADRTKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.47, ALogP 3.95, HBA 5, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): Nc1ccccc1C(=O)NNc1c2ccccc2nc2ccccc12
InChIKey: WVWJCOMZDCLNBN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.38, ALogP 3.73, HBA 4, HBD 3, PSA 80.04, QED 0.3
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)N2CCOCC2)c1C
InChIKey: NHFFTGBPBALHEU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 3.02, HBA 7, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F
InChIKey: LIXCGTOGASQPEM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.31, ALogP 2.51, HBA 4, HBD 1, PSA 65.79, QED 0.93
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1
InChIKey: WQWYNBDMFBENSF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 2.73, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): COC(=O)N1CCC2(CC1)CN(c1ccc(-c3ccccc3)cc1)C2
InChIKey: HHFGMIVHDRUHNC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.44, ALogP 4.02, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)NNc1ccc(-c2csnn2)cc1
InChIKey: ZGSHLESCBXCHGS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.27, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): CCOC(=O)CSc1nnc(-c2nnc(SCC(=O)OCC)n2CC)n1CC
InChIKey: VRARVGXEOCXYDW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.54, ALogP 1.89, HBA 12, HBD 0, PSA 114.02, QED 0.39