lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3c(C)cccc3C)ccc21
InChIKey: CVFZCKNGHIPLPL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.48, ALogP 3.26, HBA 5, HBD 1, PSA 73.1, QED 0.75
Compound (SMILES): CCCCOc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIKey: UUIUFWIVXOJINC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.46, ALogP 3.38, HBA 6, HBD 1, PSA 96.8, QED 0.54
Compound (SMILES): CC1Oc2ccccc2N(Cc2ccccc2Cl)C1=O
InChIKey: XESORBQACFGSND-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 287.75, ALogP 3.65, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1
InChIKey: JDIVHPMWNSYHCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.47, ALogP 3.5, HBA 8, HBD 1, PSA 90.64, QED 0.52
Compound (SMILES): CCn1c(S)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIKey: HBWXNEOHTNKABS-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 272.38, ALogP 3.35, HBA 4, HBD 2, PSA 46.5, QED 0.7
Compound (SMILES): O=C1CCCC(=O)C1=NNc1ccc2ncsc2c1
InChIKey: XNLNHLQAIQWFSB-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 273.32, ALogP 2.39, HBA 6, HBD 1, PSA 71.42, QED 0.85
Compound (SMILES): COc1ccc(N(Cc2cc3cc(OC)ccc3nc2O)C(=O)c2cccnc2)cc1
InChIKey: APVVAEHGRGEMBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.45, ALogP 4.2, HBA 6, HBD 1, PSA 84.78, QED 0.51
Compound (SMILES): Cc1ccc(Sc2ncccc2C(=O)N(C)Cc2cccs2)c(C)c1
InChIKey: FFDKOCUMYVMUKB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.53, ALogP 5.18, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): N#CC1=C(N)N(c2ccccc2F)C2=C(CCCC2)C1(C(F)(F)F)C(F)(F)F
InChIKey: IGIJSKNQHSZMCV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.32, ALogP 5.28, HBA 3, HBD 1, PSA 53.05, QED 0.65
Compound (SMILES): COc1ccc2[nH]c(CN3CCN(CC(C)C)C(CCO)C3)c(C)c2c1
InChIKey: KXUCFNORMZXQHH-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 359.51, ALogP 3.01, HBA 4, HBD 2, PSA 51.73, QED 0.8
Compound (SMILES): COC(=O)C1=CC(C(=O)c2cccs2)=NN(c2ccc(OC)cc2)C1C(=O)OC
InChIKey: KVOGTRZFSGZPDW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.44, ALogP 2.46, HBA 9, HBD 0, PSA 94.5, QED 0.53
Compound (SMILES): Cn1ccnc1Sc1nnnn1-c1ccccc1
InChIKey: HNDNDBGQEZZMNO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 258.31, ALogP 1.55, HBA 7, HBD 0, PSA 61.42, QED 0.71
Compound (SMILES): Cc1cc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)no1
InChIKey: GUUHAKNMTJWQER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.38, ALogP 3.38, HBA 4, HBD 0, PSA 63.41, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1C
InChIKey: TUISNXSOMPQHHD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.47, ALogP 4.09, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): COC(=O)CN1C(=O)c2cccc3cccc1c23
InChIKey: URXAHJNZARHWTQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.25, ALogP 1.97, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): CCc1c(C)nc2ncnn2c1NCCc1ccc(OC)c(OC)c1
InChIKey: UYWCSTBNQBRKSO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.42, ALogP 2.67, HBA 7, HBD 1, PSA 73.57, QED 0.71
Compound (SMILES): O=C1CSC(NC(=O)c2ccccc2)=N1
InChIKey: RGNSLKVDXRETCU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 220.25, ALogP 1.05, HBA 3, HBD 1, PSA 58.53, QED 0.77
Compound (SMILES): CN=c1ccccc(-c2ccc3cc4c(cc3n2)OCO4)c1O
InChIKey: CHIVTLSRJBPGOP-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 306.32, ALogP 2.87, HBA 5, HBD 1, PSA 63.94, QED 0.75
Compound (SMILES): C=CCN(C(=O)c1ccccc1)c1ccc(OC)cc1
InChIKey: CVOWBCFITFZKFG-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 267.33, ALogP 3.53, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)c1nnc(SCC(=O)NC3CC3)nc1n2C
InChIKey: IIMMAVGIJKFYDQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.41, ALogP 2.2, HBA 6, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): COc1cccc2cc(-c3nnc(S)n3C)oc12
InChIKey: BVHRFZJKRUXLCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.31, ALogP 2.53, HBA 6, HBD 1, PSA 53.08, QED 0.72
Compound (SMILES): CC(C)CN(C(=O)CN1CCN(c2ccc(F)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: IYBAEYNQCANTAI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 199526.2 nM (pChEMBL 3.700000047683716)
Descriptors: MW 474.58, ALogP 1.73, HBA 7, HBD 2, PSA 107.67, QED 0.6
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZYZDNGAVFFXQF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 499.35, ALogP 4.44, HBA 6, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: URDSCKPWSSDQON-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 440.24, ALogP 3.16, HBA 6, HBD 1, PSA 118.85, QED 0.4
Compound (SMILES): C=CCOc1c2ccc(C(=O)NCCc3ccc(C)cc3)cc2nn1C
InChIKey: JTCJTCKDSAFZNF-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 349.43, ALogP 3.42, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): COc1cccc(-n2c(C)nc3ccccc3c2=O)c1
InChIKey: QWPJETBTMFVUMU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.3, ALogP 2.7, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1)Nc1ccc2c(c1)OCCO2
InChIKey: JNWCSJNBNSOEGD-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 491.57, ALogP 4.11, HBA 8, HBD 2, PSA 103.29, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc(Br)cc2C)n1
InChIKey: CFRGUPFZWBYURL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.2, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1
InChIKey: QWUBGOUFWPBASE-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 367.45, ALogP 1.58, HBA 6, HBD 0, PSA 61.8, QED 0.82
Compound (SMILES): Cn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccccc1
InChIKey: DGWJRFDRDKSZPH-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 397.5, ALogP 5.03, HBA 5, HBD 0, PSA 47.78, QED 0.31
Compound (SMILES): Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: YBXVXERMGUCLPM-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 5.03, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(CCO)CC1)c1ccccc1CC2.Cl.O
InChIKey: UVQMYMRNKWPMNQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.61, ALogP 3.41, HBA 6, HBD 2, PSA 85.35, QED 0.63
Compound (SMILES): Fc1cccc(Cc2noc(CN3CCCN(C4Cc5ccccc5C4)CC3)n2)c1
InChIKey: KAMLCWWRHMDGMD-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 406.51, ALogP 3.47, HBA 5, HBD 0, PSA 45.4, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N(CCN2CCCCC2)CC2CCCN(C3CCCC3)C2)s1
InChIKey: GTQXIOWLGLBUQL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.66, ALogP 4.64, HBA 4, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CC1CCc2nc(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1
InChIKey: UVWLPUGJZXIFTB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.52, ALogP 3.03, HBA 5, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CC(C)c1nc(O)c(C#N)c2c1CSC(C)(C)C2
InChIKey: RVAUOVGJUXOCSJ-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 262.38, ALogP 3.35, HBA 4, HBD 1, PSA 56.91, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC(=O)N2CCCCC2)cc1
InChIKey: TXHWTHMJPDRWQP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 262.31, ALogP 2.03, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: XBKVDFVQUCOXRE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.48, ALogP 3.8, HBA 6, HBD 1, PSA 101.74, QED 0.54
Compound (SMILES): COc1ccc(-c2ncncc2-c2ccc(Cl)cc2)c(O)c1
InChIKey: JUJSYMCUJLFIGK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.76, ALogP 4.18, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)cc1
InChIKey: BIVZYJAPZONUDV-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 336.5, ALogP 3.02, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12
InChIKey: MBQPNBBUJKBNJD-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  9971 nM (pChEMBL 5.000999927520752)
Descriptors: MW 374.44, ALogP 1.49, HBA 6, HBD 1, PSA 81.01, QED 0.74
Compound (SMILES): N#CCCn1cc(C(N)=O)c(-c2cccs2)n1
InChIKey: WIWOJOGGRKHHAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 246.29, ALogP 1.62, HBA 5, HBD 1, PSA 84.7, QED 0.89
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1
InChIKey: RGPVKMIRJNGWTQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.56, ALogP 2.1, HBA 5, HBD 1, PSA 84.3, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(SC[C@H](CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIKey: GOQZLHYAKYXTHV-VWLOTQADSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.68, ALogP 4.93, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): O=C(Oc1cccc2c(O)nccc12)c1ccccc1
InChIKey: FFWUPFYTTMMSTH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.27, ALogP 3.16, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIKey: BNHDXGWRWNWJJS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.45, ALogP 2.74, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(S)=NCCc3ccccc3)CC2)cc1
InChIKey: STSABBCCWFEARJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 403.57, ALogP 2.83, HBA 3, HBD 1, PSA 52.98, QED 0.47
Compound (SMILES): NC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIKey: MJQSMPVOHSOVHI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.25, ALogP 1.47, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccccc2)cc1.[Br-]
InChIKey: JRRFESFMGHMBJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 388.47, ALogP 5.4, HBA 4, HBD 1, PSA 59.05, QED 0.27
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1
InChIKey: HWAJTHVIOJBZGH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.46, ALogP 4.54, HBA 5, HBD 1, PSA 70.5, QED 0.66
Compound (SMILES): CCc1cccc(OCCCN2C(=O)NC(C)(C)C2=O)c1
InChIKey: SVIZHNFVZSVDGS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.36, ALogP 2.35, HBA 3, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CCOc1ccsc1C(=O)OC
InChIKey: JAGLXKOXARHKBR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 186.23, ALogP 1.93, HBA 4, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): C[n+]1ccc(C(=O)NN=Cc2ccco2)cc1.[I-]
InChIKey: YWANFOUZJJWRQF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 230.25, ALogP 0.87, HBA 3, HBD 1, PSA 58.48, QED 0.48
Compound (SMILES): CCOC(=O)C(CCCOc1ccc(C)cc1)C(=O)OCC
InChIKey: RFOBXGHJUYJUKE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.37, ALogP 2.9, HBA 5, HBD 0, PSA 61.83, QED 0.4
Compound (SMILES): COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccn2)c1
InChIKey: VEVMOQJBYUXRGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 5.05, HBA 5, HBD 1, PSA 88.6, QED 0.38
Compound (SMILES): Sc1nnc(-c2cc(-c3ccsc3)[nH]n2)n1-c1cccc2ccccc12
InChIKey: PLDAVGVWKICYIF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.48, ALogP 4.83, HBA 6, HBD 2, PSA 59.39, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1
InChIKey: DWZNXXSNKPNXHM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.42, ALogP 0.76, HBA 7, HBD 0, PSA 98.05, QED 0.81
Compound (SMILES): Clc1cccc(Cl)c1CSc1cc2c(nn1)-c1ccccc1CC2
InChIKey: URVZOFCBPIYNEI-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 373.31, ALogP 5.84, HBA 3, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): CC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1
InChIKey: WQVWVOQQWVSDKX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.99, ALogP 5.64, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): COc1cccc2c(O)c3cccc(N)c3nc12
InChIKey: BCNHTZRTLWNPMJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6376.28 nM (pChEMBL 5.199999809265137)
Descriptors: MW 240.26, ALogP 2.68, HBA 4, HBD 2, PSA 68.37, QED 0.51
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN(CC(C)C)CC(C)C)o1
InChIKey: COOJADUXYGETDS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.6, ALogP 3.91, HBA 5, HBD 1, PSA 79.62, QED 0.58
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)O)c2)n1
InChIKey: JPPXNBWJJKUHGM-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 203.2, ALogP 1.27, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: AWSCEPQVZDBCST-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 496.57, ALogP 5.59, HBA 6, HBD 1, PSA 93.2, QED 0.34
Compound (SMILES): CC(C)C(C)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
InChIKey: BXIRHAAHYBMTBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.59, ALogP 4.96, HBA 7, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: GRZCUVVSCIHDOE-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 341.41, ALogP 4.56, HBA 5, HBD 1, PSA 77.17, QED 0.49
Compound (SMILES): COc1ccc(N/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1OC
InChIKey: MJDIHVWUVZJUMO-FBMGVBCBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.7, ALogP 4.85, HBA 8, HBD 1, PSA 104.34, QED 0.3
Compound (SMILES): CCOC(=O)C(C#N)C(Cc1ccccc1)c1ccco1
InChIKey: KMYJGYUGDSWKGF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.33, ALogP 3.31, HBA 4, HBD 0, PSA 63.23, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIKey: BUZMITYLYOZNNE-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 431.3, ALogP 3.04, HBA 6, HBD 1, PSA 102.43, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1
InChIKey: QCMRKWYQWVJQJC-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 409.24, ALogP 2.47, HBA 5, HBD 0, PSA 80.06, QED 0.71
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1
InChIKey: MQAVYCUOCYJPDJ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.42, ALogP 4.57, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(Cc2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: GNQHZOZNPMYNMW-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 442.95, ALogP 4.52, HBA 6, HBD 0, PSA 66.4, QED 0.46
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCCOCC)ccc2Sc2ccccc21
InChIKey: JSJPVULDXYUSGX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.53, ALogP 5.23, HBA 4, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): COC(=O)c1sccc1NC(=O)CN(C)NS(=O)(=O)c1ccc(F)cc1
InChIKey: QAPBOAQTXBHLSN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.44, ALogP 1.44, HBA 7, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): Cc1nn(-c2ccc(Cl)c(Cl)c2Cl)c(=O)c2ccccc12
InChIKey: ZDQHAKODCCEZDX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 22758.51 nM (pChEMBL 4.639999866485596)
Descriptors: MW 339.61, ALogP 4.65, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(NCCCn1ccnc1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIKey: VWTPHXRBRUULNV-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 435.53, ALogP 2.63, HBA 6, HBD 1, PSA 89.23, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1
InChIKey: OOMBXWSLCNSHMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 586.5, ALogP 6.03, HBA 6, HBD 1, PSA 105.67, QED 0.24
Compound (SMILES): CC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C
InChIKey: QLCLFZDTSVCPOC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.34, ALogP 2.99, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CC(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1
InChIKey: KQWWSHUWNPCRGZ-NSOVKSMOSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 696.81, ALogP 3.53, HBA 14, HBD 1, PSA 184.1, QED 0.24
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2ccsc2C(=O)OC)cc1
InChIKey: DXTYETLZXASLJU-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 472.57, ALogP 3.24, HBA 6, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): CCOCCCn1c(SC(C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1ccc(Cl)cc1
InChIKey: RCLVAJRVVAEUGU-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 535.11, ALogP 7.11, HBA 6, HBD 1, PSA 69.04, QED 0.16
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)NCc1ccccc1
InChIKey: AYJOCUBZFVMPDH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.42, ALogP 2.2, HBA 6, HBD 1, PSA 72.7, QED 0.83
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1
InChIKey: GFCHBCFXXLFMLX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.44, ALogP 2.99, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): N#CC12C(N)=NC3(OCCO3)C1(C#N)C1=C(CCC1)NC2c1ccccc1
InChIKey: ILRSUIAVJCZVBG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.41, ALogP 1.86, HBA 7, HBD 2, PSA 116.45, QED 0.79
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: SXEVDCCFAFCNJO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.9, ALogP 3.19, HBA 3, HBD 3, PSA 84.55, QED 0.44
Compound (SMILES): C=C(Cl)COc1ccc2c(CC)cc(=O)oc2c1
InChIKey: RBIZIAHLJHPDRS-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 264.71, ALogP 3.49, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccncc3)n2)nc1
InChIKey: YDPRKVRSNOCYST-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.3, ALogP 2.32, HBA 7, HBD 1, PSA 110.49, QED 0.58
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: JWMGIIIMPAQNFY-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 429.52, ALogP 4.26, HBA 3, HBD 3, PSA 87.3, QED 0.49
Compound (SMILES): Cc1cc(C)cc(OC(=O)C[S+]([O-])c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIKey: RMFWHSRWHOUIGJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.36, ALogP 3.94, HBA 5, HBD 0, PSA 92.5, QED 0.25
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCN(C)CC3)nc2c1
InChIKey: PZPOKZATKWZOPN-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 266.35, ALogP 2.17, HBA 4, HBD 0, PSA 43.16, QED 0.79
Compound (SMILES): O=C(CN1CCSCC1)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIKey: RFHFSKRDFUUVJH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.34, ALogP 2.86, HBA 3, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): COc1ccc(CC(=O)NCc2nnc(S)n2-c2cccc(Cl)c2)cc1
InChIKey: IUXFQUGQZYOUFY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.88, ALogP 3.08, HBA 6, HBD 2, PSA 69.04, QED 0.64