lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1
InChIKey: CUJINSIOMDBQEP-FGJOCGMUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 612.43, ALogP 2.61, HBA 10, HBD 0, PSA 124.04, QED 0.37
Compound (SMILES): Cc1ccc2oc(C(=O)NCC3CCOCC3)c(C)c2c1
InChIKey: WAUDWMKNRYNKBY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.36, ALogP 3.21, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2cccc3nsnc23)c1.Cl
InChIKey: IQVMMPAIKSZRGG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.37, ALogP 2.2, HBA 6, HBD 1, PSA 84.84, QED 0.8
Compound (SMILES): Cc1cc([N+](=O)[O-])c2c(c1C)C1C=CCC1C(c1ccccn1)N2
InChIKey: MCNJIEZWPGNTHD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.38, ALogP 4.43, HBA 4, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)cc1OC
InChIKey: GMKRPPUQWMYLMF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.53, ALogP 4.28, HBA 10, HBD 2, PSA 124.53, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1
InChIKey: JAVGVZZSDSKLCZ-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 368.39, ALogP 2.09, HBA 5, HBD 2, PSA 92.79, QED 0.87
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C1=O
InChIKey: ZMQSPDHLQTTXEL-MOSHPQCFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.46, ALogP 2.88, HBA 6, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCc2ccccc2C1
InChIKey: HWFHPQVIWONCQL-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 415.9, ALogP 2.75, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1
InChIKey: SEXOEYUIVWVRSU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.4, ALogP 2.16, HBA 6, HBD 0, PSA 81.5, QED 0.65
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)cc2c1
InChIKey: WPNVCAUUWHEOKE-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 428.51, ALogP 3.32, HBA 6, HBD 1, PSA 88.96, QED 0.62
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C)C(=O)N1CCCC1
InChIKey: RVFWPJKVAIYSRI-ZHACJKMWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.89, ALogP 3.46, HBA 5, HBD 0, PSA 64.43, QED 0.55
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nn[nH]n1
InChIKey: CHEKFYPJASNLLS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.7, ALogP 2.07, HBA 6, HBD 2, PSA 109.59, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1-c1nc2cc(Cl)ccc2c(=O)n1O
InChIKey: GUWKHLANBBRVJE-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 316.7, ALogP 2.65, HBA 5, HBD 2, PSA 92.42, QED 0.71
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccc(Br)cn2)C1
InChIKey: PIUGYHYJINDITQ-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 295.18, ALogP 3.53, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1OC
InChIKey: RJRWCDQVJJBARX-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 361.74, ALogP 3.98, HBA 7, HBD 0, PSA 100.52, QED 0.5
Compound (SMILES): CCOC(=O)Cn1nnc(-c2ccc(SC)cc2)n1
InChIKey: HXPGGBNTFTWEMM-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 278.34, ALogP 1.63, HBA 7, HBD 0, PSA 69.9, QED 0.61
Compound (SMILES): COc1ccc(NC2=NN=C(c3ccc4c(c3)OCCO4)CS2)cc1
InChIKey: BBZXAVZKZKJCKH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.42, ALogP 3.39, HBA 7, HBD 1, PSA 64.44, QED 0.91
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc(F)cc3)cc2O)cc1OC
InChIKey: SSMQZZBSIFHOKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.44, ALogP 5.18, HBA 5, HBD 2, PSA 76.6, QED 0.43
Compound (SMILES): CCC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2
InChIKey: MOHSSWOHQDRJJW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.39, ALogP 3.43, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)cc1
InChIKey: OBAFGHPNKQGMRQ-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.49, ALogP 3.14, HBA 7, HBD 3, PSA 101.3, QED 0.54
Compound (SMILES): CCn1ncc(/C=C/C(=O)NCc2cnn(C)c2C)c1C
InChIKey: YAKWFUDHWJVVKD-VOTSOKGWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.37, ALogP 1.58, HBA 5, HBD 1, PSA 64.74, QED 0.85
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: KCPWNASIAHRMBD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.37, ALogP 3.76, HBA 3, HBD 2, PSA 79.54, QED 0.9
Compound (SMILES): O=C(NCCCN1CCOCC1)C(=O)NCc1ccccc1
InChIKey: VMMHEXGRNMUJFM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 0.14, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3cccn3-c3cccc(Cl)c3)C(=O)N=C2S1
InChIKey: NHFMGIPPTRQBJU-NIIVYLOLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.86, ALogP 4.16, HBA 5, HBD 1, PSA 73.81, QED 0.81
Compound (SMILES): Cc1cc2c(Nc3ccccc3)ncnc2s1.Cl
InChIKey: OUBIRSYWXJEQKB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.32, ALogP 3.74, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cn1c(Oc2ccccc2NCc2cc(Br)ccc2O)cc(=O)n(C)c1=O
InChIKey: LHXMGZFZRIRMQH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.27, ALogP 2.96, HBA 7, HBD 2, PSA 85.49, QED 0.65
Compound (SMILES): O=C(O)/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIKey: PVMKJLHSQVMCQM-ZHACJKMWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.79, ALogP 4.35, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CC12CCC(C(=O)N(NC(=O)c3ccccc3O)C1=O)C2(C)C
InChIKey: WCNSSBRGCNUNTP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 1.85, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): Cc1c([N+](=O)[O-])nnn1-c1cc(Cl)cc(Cl)c1
InChIKey: FZDUGHGBCVXTGO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.08, ALogP 2.79, HBA 5, HBD 0, PSA 73.85, QED 0.62
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccccc1N1CCOCC1
InChIKey: YCNGHAXNJDTIQP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.45, ALogP 3.4, HBA 6, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): Cl.O=C1CN=C(Nc2ccc(Cl)cc2)N1c1ccccc1
InChIKey: LTFPWEQAXSNMLB-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 285.73, ALogP 3.15, HBA 3, HBD 1, PSA 44.7, QED 0.92
Compound (SMILES): CC(C)(C)c1ccccc1N=C(S)NC1CCCCC1
InChIKey: YGRYFCZQGYTLSY-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 290.48, ALogP 4.82, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2cccc(F)c2)no1
InChIKey: PDOHIMYOCDXFBZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.45, ALogP 2.17, HBA 6, HBD 2, PSA 113.77, QED 0.63
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: VQRKACZCZMRZGR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 16760 nM (pChEMBL 4.78000020980835)
Descriptors: MW 375.93, ALogP 4.56, HBA 4, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): O=C(CSc1nncn1-c1cccnc1)Nc1ccccc1C(F)(F)F
InChIKey: LMVWRLXSDRXTJE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.37, ALogP 3.41, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(Cc2c(NC(=O)c3ccco3)sc(C)c2C)CC1
InChIKey: FKQLTUDGOLBVND-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 391.49, ALogP 3.48, HBA 6, HBD 1, PSA 75.02, QED 0.84
Compound (SMILES): CC(C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O)N1C(=O)c2ccccc2C1=O
InChIKey: HEWBQFFPOCLWIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.42, ALogP 2.25, HBA 6, HBD 1, PSA 109.33, QED 0.8
Compound (SMILES): COc1cc(C2NCCC(=O)C2(C)C)cc(OC)c1OC.Cl
InChIKey: HTHURBCVYILYGF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.36, ALogP 2.34, HBA 5, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NCCCl)c2)cc1
InChIKey: SOOKCYBMDGMVHZ-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 426.88, ALogP 1.68, HBA 5, HBD 4, PSA 125.63, QED 0.4
Compound (SMILES): CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21
InChIKey: STBWZESHHPIFLH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.82, ALogP 3.03, HBA 6, HBD 0, PSA 74.08, QED 0.72
Compound (SMILES): O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1
InChIKey: QWHYEFZPTSTTSR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 2.81, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): Cc1cccc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2C)n1
InChIKey: HBJXHEOAJRTOTA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.49, ALogP 1.75, HBA 4, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): Cc1c(N=N/C(C(=O)Nc2ccccc2)=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: NIWMJYYSHXSQLW-JQMUQKTGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 5.13, HBA 7, HBD 2, PSA 100.98, QED 0.24
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1
InChIKey: ODEWLZYKPWZHCF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.55, ALogP 4.47, HBA 5, HBD 1, PSA 79.37, QED 0.5
Compound (SMILES): OC1=C2C(=Nc3nc(O)nc(O)c3C2c2cn(-c3ccccc3)nc2-c2cccs2)CCC1
InChIKey: LWZKJKMRILTONX-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 457.52, ALogP 5.02, HBA 9, HBD 3, PSA 116.65, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccco1)NCc1ccccn1
InChIKey: RHVPYGDUORFUQO-VOTSOKGWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 228.25, ALogP 2, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: HENVBHLOVBQPFU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 492.62, ALogP 5.91, HBA 3, HBD 2, PSA 78.09, QED 0.32
Compound (SMILES): CC(=O)NCCCOc1ccc([N+](=O)[O-])cc1Cl
InChIKey: XCPFOYPRNXRLSE-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 272.69, ALogP 2.15, HBA 4, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): CCCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1
InChIKey: BIUZWFLUEJLBKY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.4, ALogP 2.12, HBA 6, HBD 1, PSA 92.26, QED 0.81
Compound (SMILES): CCC(=O)Nc1ccc(-c2nnc(SCc3ccc(C(=O)Nc4nccs4)cc3)n2CC)cc1
InChIKey: HHDPDXXEHLYHLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.63, ALogP 5.31, HBA 8, HBD 2, PSA 101.8, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccco2)c(C)c1C
InChIKey: JPKKDNGXWRMSKW-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 279.36, ALogP 2.68, HBA 3, HBD 1, PSA 59.31, QED 0.94
Compound (SMILES): Clc1ccc(Cc2noc(Cc3ccccc3)n2)cc1Cl
InChIKey: WCHDPOWSCPQVRD-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 319.19, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: ZQSLGQRZQJNCGM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.39, ALogP 3.98, HBA 7, HBD 3, PSA 83.84, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: BZZCSPILZMQLLQ-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 416.23, ALogP 1.93, HBA 6, HBD 1, PSA 89.77, QED 0.64
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1
InChIKey: SMBHRVRWTQZWFK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.43, ALogP 2.44, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): CC(=O)C1C(c2ccc3ncccc3c2)NC(=O)NC1(O)C(F)(F)F
InChIKey: JLCFJNZTUINILZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 353.3, ALogP 2.04, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: XJVHJJCZHWADKK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.41, ALogP 3.12, HBA 6, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)C(C)C
InChIKey: WWNDCKLNRDDOBH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.23, ALogP 3.9, HBA 4, HBD 2, PSA 80.57, QED 0.82
Compound (SMILES): CCC(C)NC(=O)/C(=C/c1ccco1)c1ccccc1
InChIKey: DXIDYMIAXBFAPH-FOWTUZBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.34, ALogP 3.73, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(O)cc2O)n1
InChIKey: YLPFVVVSUSWJLF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.34, ALogP 2.48, HBA 6, HBD 2, PSA 83.31, QED 0.51
Compound (SMILES): O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCOCC1
InChIKey: ZNOROTWNPOJTJQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.4, ALogP 2.21, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): N.Oc1nc(O)c(Cc2ccc3c(c2)OCO3)c(O)n1
InChIKey: YNGQBKIBKABALC-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 262.22, ALogP 0.91, HBA 7, HBD 3, PSA 104.93, QED 0.74
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12
InChIKey: ARYSKNSBXPCLHL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.86, ALogP 3, HBA 8, HBD 0, PSA 91.38, QED 0.46
Compound (SMILES): Cc1nnc(O)c2cc3occc3n12
InChIKey: XFGFHXKNTRUZNY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 189.17, ALogP 1.49, HBA 5, HBD 1, PSA 63.56, QED 0.58
Compound (SMILES): Cn1c(O)c(N=NC(=O)C2COc3ccccc3O2)c2ccccc21
InChIKey: GAXICPNENSDXRJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.34, ALogP 3.33, HBA 6, HBD 1, PSA 85.41, QED 0.73
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NCc1cccs1
InChIKey: XJJDKPMSHYMEJD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.89, ALogP 2.84, HBA 4, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCc1nc(C)cn1S(=O)(=O)c1cc(C)c(OC)cc1C
InChIKey: IOXLJAQFRAIPNC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.4, ALogP 2.62, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): Cn1c(NNC(=O)/C=C/c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O
InChIKey: OZXPLSNHIDGLRR-GQCTYLIASA-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 344.33, ALogP -0.03, HBA 8, HBD 2, PSA 103.59, QED 0.6
Compound (SMILES): COc1ccc2cc3c(nc2c1)OCC3
InChIKey: CJRXDGACBICTPN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 201.22, ALogP 2.18, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCC(c2cccnc2)N2CCOCC2)c1
InChIKey: WBTQDERURDYDKP-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 370.52, ALogP 3.47, HBA 4, HBD 2, PSA 49.75, QED 0.48
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2)CC1
InChIKey: GWPIVPRGCDXWBB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.54, ALogP 2.92, HBA 7, HBD 1, PSA 79.8, QED 0.6
Compound (SMILES): O=C1N=C(NS(=O)(=O)c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])ccc1O
InChIKey: OUCVFBSTUSFGSA-ZROIWOOFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.41, ALogP 2.25, HBA 7, HBD 2, PSA 138.97, QED 0.45
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCN(c2ccc(O)cc2)CC1
InChIKey: NGAUFZDJHYHNDD-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 357.48, ALogP 3.53, HBA 4, HBD 2, PSA 48.3, QED 0.5
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CCNC(=O)Cc3cccs3)cc12
InChIKey: XLZSYABIPVSUDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.45, ALogP 3.52, HBA 4, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)Cc1ccccc1
InChIKey: SPTSXIQDHMOIOD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.36, ALogP 3.14, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12
InChIKey: XUNIHZROODALPM-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 320.39, ALogP 4.1, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CCNC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: MFTOJNUSYWCNCL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.44, ALogP 3.98, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCCC3)sc21
InChIKey: MTNLADMYSSGRBV-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 345.86, ALogP 4.19, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): NC(=O)C1CC(=O)N(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1
InChIKey: PTUHDOXXKYCAQB-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 355.35, ALogP 2.01, HBA 5, HBD 1, PSA 115.77, QED 0.63
Compound (SMILES): COc1ccccc1N1CC(C)C(=O)NC1=S
InChIKey: OATPKXFBVODQMQ-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 250.32, ALogP 1.55, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: JGUJTSMLAXGWEI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.17, ALogP 2.85, HBA 7, HBD 1, PSA 113.28, QED 0.38
Compound (SMILES): C=CCn1c(S)nnc1C1CC1
InChIKey: RNUJNNAYOBDOLY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 181.26, ALogP 1.63, HBA 4, HBD 1, PSA 30.71, QED 0.57
Compound (SMILES): CC1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1
InChIKey: DWFNZQQUTVLQOC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.44, ALogP 3, HBA 7, HBD 1, PSA 85.15, QED 0.57
Compound (SMILES): Oc1nc(/C=C/c2ccccc2F)nc2ccccc12
InChIKey: BMXMPSYJNASMAJ-MDZDMXLPSA-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 266.28, ALogP 3.64, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1
InChIKey: NAGBEWWMGPIYQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 559.67, ALogP 2.94, HBA 7, HBD 1, PSA 122.32, QED 0.41
Compound (SMILES): Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1
InChIKey: UMVLHQOWMJSCCC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 515.57, ALogP 5.37, HBA 6, HBD 1, PSA 80.76, QED 0.39
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1
InChIKey: CJFVRMRZRAQRDG-SDNWHVSQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.32, ALogP 2.77, HBA 6, HBD 0, PSA 89.28, QED 0.36
Compound (SMILES): Cc1ccccc1-n1ncc(C(C)NC(=O)c2ccccc2)c1C
InChIKey: JTKMSAQAQYGGNF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.41, ALogP 3.98, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1
InChIKey: PWOLAPMJRDRCJQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.54, ALogP 2.61, HBA 6, HBD 2, PSA 101.57, QED 0.69
Compound (SMILES): CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2C)c1=O
InChIKey: VGKWQIFPAUHUPC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.5, ALogP 1.94, HBA 7, HBD 2, PSA 102.36, QED 0.77
Compound (SMILES): CCOC(=O)c1nc(NNC(=O)c2ccc([N+](=O)[O-])cc2)sc1C
InChIKey: GRFPHNGXYHSIEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.36, ALogP 2.29, HBA 8, HBD 2, PSA 123.46, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=S)NC(=O)c2ccc(Br)cc2)cc1OC
InChIKey: XCUZOGXEIMMNJS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 423.33, ALogP 3.31, HBA 4, HBD 2, PSA 59.59, QED 0.7
Compound (SMILES): O=C(Nc1cc(O)nc2ncnn12)c1ccc(Cl)cc1Cl
InChIKey: KNFFHUFLGCSWMN-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 20504 nM (pChEMBL 4.690000057220459)
Descriptors: MW 324.13, ALogP 2.39, HBA 6, HBD 2, PSA 92.41, QED 0.75