lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc2nc(-c3cccc(NC(=O)C(C)C)c3)cn12
InChIKey: PCIGIDTTZZLYTI-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 299.4, ALogP 3.97, HBA 4, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C#N
InChIKey: RDNAUARQOFWSNE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.13, ALogP 3.43, HBA 3, HBD 0, PSA 45.79, QED 0.79
Compound (SMILES): O=C(c1cnccn1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: PQUUTXUCPUPNHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.45, ALogP 1.78, HBA 5, HBD 0, PSA 83.47, QED 0.69
Compound (SMILES): C[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: OYWCMRLTNOLTBE-SLQAJWMNSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 499.62, ALogP 3.37, HBA 4, HBD 2, PSA 88.75, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: QJVACEXTVFEVEB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.52, ALogP 3.69, HBA 5, HBD 1, PSA 96.54, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c(CSc3nnc(NC(=O)c4ccccc4F)s3)cc(=O)c2c1
InChIKey: HQCYFFDOUSAVDX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.5, ALogP 4.37, HBA 6, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: VABZQDNCVPRCCC-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 429.5, ALogP 2.33, HBA 6, HBD 1, PSA 101.62, QED 0.65
Compound (SMILES): O=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIKey: GKJYNLWSBFLPRT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.37, ALogP 2.46, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): CCOC(=O)n1c(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc21
InChIKey: FUMBNIYRIWSVIR-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 365.22, ALogP 4.16, HBA 5, HBD 0, PSA 53.23, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc(F)cc2)cc1
InChIKey: JKAUEJKKIQTCJJ-KTKRTIGZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.35, ALogP 2.28, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)o1
InChIKey: RNEYXJARGPIERD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 259.26, ALogP 2.47, HBA 3, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(OCC(N)=O)cc1)c1ccccc1
InChIKey: VPAQXGVPBGAGKD-XNTDXEJSSA-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 278.31, ALogP 2.61, HBA 3, HBD 1, PSA 76.11, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)c(Br)c1
InChIKey: ZMDFDVHVGZCWJX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.32, ALogP 3.08, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H]1C[C@@H]2[C@@H](C[C@@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3
InChIKey: JVHNBFFHWQQPLL-HISPXPPFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.48, ALogP 2.19, HBA 5, HBD 3, PSA 95.02, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1
InChIKey: BJWCIIIKHPXQOE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.41, ALogP 1.03, HBA 5, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)-c1c(c(C(=O)N3CCN(c4cc(C)ccc4C)CC3)nn1C)CS2
InChIKey: YQCRIRBARGHBQB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.59, ALogP 4.58, HBA 5, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): C=CCn1c(CCCNC(=O)C(C)(C)C)nc2ccccc21
InChIKey: CDKAKYBHNANGMF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.42, ALogP 3.32, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIKey: OQRIVFBQCDZMAY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.34, ALogP 2.39, HBA 6, HBD 1, PSA 82.7, QED 0.79
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc2c(O)nc3ccccc3c2s1
InChIKey: KXALALDAIOFHLX-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 446.58, ALogP 3.7, HBA 6, HBD 2, PSA 68.7, QED 0.47
Compound (SMILES): O=C(CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)NCc1ccc(F)cc1
InChIKey: OAJMCPXTLFIHSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.47, ALogP 2.14, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CCc1ccccc1N(C)C(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIKey: NFOPJZZCASLKKK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.49, ALogP 4.89, HBA 3, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2F)c1
InChIKey: FHZDONGQBOGZHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.45, ALogP 3.77, HBA 4, HBD 2, PSA 88.41, QED 0.66
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(N2CCOCC2)CC1
InChIKey: VXLOSOHCDYKCSX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 292.35, ALogP 1.76, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(=O)c1cn(CCCCCCCCCCn2cc(C(C)=O)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIKey: YBBXBSHANRIREL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 446.5, ALogP 1.61, HBA 8, HBD 2, PSA 143.86, QED 0.35
Compound (SMILES): CC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2ccccc2)C1
InChIKey: BXAVAUYABSYMLW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.35, ALogP 2.59, HBA 5, HBD 1, PSA 96.04, QED 0.68
Compound (SMILES): Cc1nn2c(N)c(-c3ccccc3)cnc2c1-c1ccccc1
InChIKey: HZIZOZUCCZIIGK-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 300.37, ALogP 3.95, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): CC1CCN(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)CC1
InChIKey: RDTRYGRJNBPDFY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.59, ALogP 2.68, HBA 3, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CSc1sc(C)cc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2
InChIKey: PVRHEORPXRBKLG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 408.55, ALogP 4.48, HBA 7, HBD 1, PSA 83.01, QED 0.75
Compound (SMILES): CCn1cnc2c(oc3ccccc32)c1=O
InChIKey: VOVYUWDQGMATDV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 214.22, ALogP 2.16, HBA 4, HBD 0, PSA 48.03, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)CCN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: TXZLWHHYQQLVPC-YRNVUSSQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.51, ALogP 3.65, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): COc1cccc(CNC(=O)C2CC(=O)N(C3CCCCCCC3)C2)c1
InChIKey: XYLWKVISTHPZEO-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 358.48, ALogP 3.27, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Fc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2)cc1
InChIKey: IFONQRWGEAJRGE-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 312.32, ALogP 3.7, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): CCOC(CNC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1)OCC
InChIKey: GEYZPXASIVJYSO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 371.41, ALogP 3.29, HBA 5, HBD 1, PSA 65.38, QED 0.62
Compound (SMILES): O=C1CC(C(=O)Nc2ccccc2)C2(CCCC2)O1
InChIKey: NOBILKXGNDGUGK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 259.3, ALogP 2.5, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(CNc2nc3ccccc3n2C(C)C)c(O)c1
InChIKey: XOUHJHUJCXTFNO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.39, ALogP 3.94, HBA 5, HBD 2, PSA 59.31, QED 0.75
Compound (SMILES): CCOc1ccc(-c2nnc(S)c3ccccc23)cc1
InChIKey: LAQXCLXJVDAHPS-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 282.37, ALogP 3.98, HBA 4, HBD 1, PSA 35.01, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)Nc3cc(OC)ccc3OC)no2)cc1
InChIKey: QKBMJXWTFKVSCO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.47, ALogP 4.72, HBA 6, HBD 1, PSA 82.82, QED 0.52
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2
InChIKey: BABDQDMBZKNMLF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 581.62, ALogP 6.01, HBA 9, HBD 0, PSA 104.51, QED 0.22
Compound (SMILES): CSc1ccc(NC(=O)Nc2cc(C)ccn2)cc1
InChIKey: OYDMDQQQNDFMEE-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 273.36, ALogP 3.76, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(Br)cn1
InChIKey: UAFKMZFQTJGNLO-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 327.2, ALogP 2.79, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(Br)cc2)c1
InChIKey: UAOJYRZGQHTIJX-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 348.24, ALogP 4.56, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c(OC)c1OC
InChIKey: CUTROJHXXUGJKD-WJDWOHSUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.48, ALogP 2.57, HBA 8, HBD 1, PSA 107.06, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIKey: SABJUOIESWNOCW-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.37, ALogP 2.53, HBA 5, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(Br)c1
InChIKey: WAOBFAIKHDKTDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.16, ALogP 1.67, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: VVEKGHBNLQCSDL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.38, ALogP 3.83, HBA 3, HBD 1, PSA 59.16, QED 0.57
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)ccc1[N+](=O)[O-]
InChIKey: IVIUNZXVMBBMBP-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 414.42, ALogP 4.16, HBA 6, HBD 1, PSA 107.13, QED 0.4
Compound (SMILES): CCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: DIGUJGMHYHHYQF-XNTDXEJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.35, ALogP 3.33, HBA 4, HBD 2, PSA 99.42, QED 0.62
Compound (SMILES): Cn1c(CC(=O)NCCO)c(Sc2ccccc2)c2ccccc21
InChIKey: UBQRFZPGEZMWSR-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 340.45, ALogP 2.98, HBA 4, HBD 2, PSA 54.26, QED 0.73
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1C
InChIKey: ZVVCFJXCDATSCC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.43, ALogP 2.53, HBA 7, HBD 1, PSA 111.12, QED 0.51
Compound (SMILES): CCn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: KXWGHHJYEGDFSN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.43, ALogP 2.8, HBA 6, HBD 1, PSA 86.63, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1
InChIKey: XTIZZSPEHHERES-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.28, ALogP 2.13, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): O=C(NC1CC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: LZCVYXYAMHBSLV-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 324.45, ALogP 3.69, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2)c1
InChIKey: WRPKEXYRFXCKKW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.75, ALogP 2.16, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1F
InChIKey: PVFOAANMPYRWGW-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 334.35, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCCO1
InChIKey: HSBIHJWCOOLVIW-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 320.78, ALogP 3.21, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccc1
InChIKey: SGHSEHOWYLRAPR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.41, ALogP 4.08, HBA 4, HBD 0, PSA 35.64, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: HBQQSGHIYIJHBG-ZACQAIPSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.42, ALogP 2.52, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Cc1ccc(N(Cc2ccccc2O)C(=O)c2ccccc2F)cc1
InChIKey: ABWZCROWUAHPLA-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 335.38, ALogP 4.69, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): CCCOC(=O)c1cccc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)c1
InChIKey: IGVTZFBKESQNHH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.52, ALogP 4.49, HBA 7, HBD 1, PSA 85.59, QED 0.34
Compound (SMILES): Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)Nc1cc(F)ccc1F
InChIKey: ULDPKHGPNFVOGN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.35, ALogP 3.48, HBA 5, HBD 1, PSA 77.13, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1
InChIKey: URCLFZFPNRQCDJ-CXECBNLGSA-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 405.37, ALogP 0.04, HBA 7, HBD 4, PSA 110.46, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C
InChIKey: WESQTIBNYLYDFV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.95, ALogP 3.83, HBA 7, HBD 2, PSA 81.59, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2(C(Cl)Cl)N=C(c3ccccc3)N=C2N)cc1
InChIKey: CZKAVWOTGBJDLU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.26, ALogP 3.04, HBA 4, HBD 2, PSA 79.84, QED 0.81
Compound (SMILES): N#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccccc1
InChIKey: XJCLJTWZBOPFRO-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 300.36, ALogP 3.85, HBA 3, HBD 1, PSA 59.04, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: OSLBFFJSOAACQM-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 350.17, ALogP 3.41, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): CCCc1n[nH]c(O)c1C(c1ccccc1)C(C#N)C#N
InChIKey: HPFUZDVPMPXMLA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.33, ALogP 2.86, HBA 4, HBD 2, PSA 96.49, QED 0.88
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O
InChIKey: KOXMSPSJYAKKJP-GNBJCERTSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 681.63, ALogP 6.75, HBA 5, HBD 4, PSA 123.24, QED 0.21
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)C1
InChIKey: QYRKJYOWCSPKLC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.46, ALogP 2.45, HBA 6, HBD 0, PSA 73.54, QED 0.64
Compound (SMILES): COc1ccc(-n2ccnc2CN2CCCC(CO)(Cc3cccc(OC)c3)C2)cc1
InChIKey: DOMJLOCFGVMPJJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.54, ALogP 3.71, HBA 6, HBD 1, PSA 59.75, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1NS(C)(=O)=O
InChIKey: VYMZJBWGXMFJEX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.45, ALogP 0.7, HBA 5, HBD 1, PSA 92.78, QED 0.86
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1O
InChIKey: IVKGGQWGKCGHCS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.33, ALogP 3.36, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): CCOc1ccc(C2CC(=O)NC(NC(=O)c3cccc(Cl)c3)=N2)cc1
InChIKey: SKTLNRDFSGNCNR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.82, ALogP 3.09, HBA 4, HBD 2, PSA 79.79, QED 0.87
Compound (SMILES): CCOCCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIKey: OEXXQBXYQOQJLD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.67, ALogP 5.04, HBA 8, HBD 1, PSA 91.04, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc1
InChIKey: FCPXEOOUWLROOH-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 302.33, ALogP 1.19, HBA 4, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): CC1Cn2c(nnc2-c2cccc(N)c2)S1
InChIKey: VLBWKJSSFSOVEN-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 232.31, ALogP 2.02, HBA 5, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIKey: XWOYKNBCPCVOLB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.45, ALogP 4.75, HBA 4, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)OCC(N)=O)cc12
InChIKey: JTGUOOSJFJWIJW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.83, ALogP 2.75, HBA 6, HBD 1, PSA 87.21, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIKey: KXVFMXPWEMFLNG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.51, ALogP 4.46, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): O=C(Nc1nnc(CCN2CCCCC2)s1)C1CCCCC1
InChIKey: YAECGHJYCRULKM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.48, ALogP 3.09, HBA 5, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): Cc1nnc(O)c2c(NC(=O)COC(=O)Cc3c(F)cccc3Cl)oc(C)c12
InChIKey: OAMLZVZSCJXUOC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.79, ALogP 3.06, HBA 7, HBD 2, PSA 114.55, QED 0.62
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(F)cc3)nc3cnc(N(C)C)nc32)c1
InChIKey: SOJNUTFIHNYGLC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.43, ALogP 3.12, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1
InChIKey: FTWHBUUMVNMBIN-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 414.62, ALogP 4.67, HBA 5, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(CC)cc1)cn2Cc1cccc(Cl)c1
InChIKey: FUIIPFRKBLCNAA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482, ALogP 5.5, HBA 5, HBD 0, PSA 65.37, QED 0.35
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc(OC)c1OC
InChIKey: SHJZBGWNHRNWNL-BOPFTXTBSA-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 480.59, ALogP 3.12, HBA 8, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1
InChIKey: VRZLMSMBSGRBMV-BWDMCYIDSA-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 = 4084.77 nM (pChEMBL 5.389999866485596)
Descriptors: MW 536.5, ALogP 2.59, HBA 9, HBD 2, PSA 200.37, QED 0.31
Compound (SMILES): Cc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1
InChIKey: DTXISKFUVTXHTD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.81, ALogP 3.69, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): [O-]/[N+](=C\c1ccncc1)c1ccccc1
InChIKey: LJAZWXXSTFVHRG-UVTDQMKNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 198.22, ALogP 2.34, HBA 2, HBD 0, PSA 38.96, QED 0.32
Compound (SMILES): COc1ccccc1Cn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)cnc21
InChIKey: INNAYCLEZCMOOX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.48, ALogP 4.01, HBA 7, HBD 0, PSA 74.83, QED 0.44