lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=CCCC1
InChIKey: FWFSEYBSWVRWGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 96.13, ALogP 1.3, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccc(F)cc1)c(=O)nc1sccn12
InChIKey: KRXQVDIWTAZLPC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.34, ALogP 2.56, HBA 7, HBD 1, PSA 97.07, QED 0.58
Compound (SMILES): CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12
InChIKey: MJCRWAAQJGDZSJ-RIIKVVRNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.48, ALogP 0.77, HBA 9, HBD 3, PSA 146.99, QED 0.43
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)cc1
InChIKey: YJMIIQZPCMLUGA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.42, ALogP 2.92, HBA 4, HBD 2, PSA 83.96, QED 0.57
Compound (SMILES): COC(=O)c1cnn(C(=O)c2ccccc2Br)c1N
InChIKey: BNRCUHBPRIQXSO-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.13, ALogP 1.7, HBA 6, HBD 1, PSA 87.21, QED 0.85
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccco1
InChIKey: GJCKFQOJOGUGHY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.51, ALogP 5.83, HBA 6, HBD 0, PSA 59.98, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: LURPBGHCJBTAOF-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 400.51, ALogP 4.97, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): COC(=O)CCNCCSc1nnc(-c2ccco2)n1Cc1ccccc1.O=C(O)C(=O)O
InChIKey: JTIZTUAPJWBPPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.48, ALogP 2.83, HBA 8, HBD 1, PSA 82.18, QED 0.33
Compound (SMILES): Clc1ccc(SCCCCn2cncn2)cc1
InChIKey: IHXYEQMXUPRGBI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 267.79, ALogP 3.5, HBA 4, HBD 0, PSA 30.71, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
InChIKey: FTXAXSOEVIZLMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.55, ALogP 4.15, HBA 6, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2s1
InChIKey: UAAPOZOLYKPYSD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.37, ALogP 3.49, HBA 4, HBD 0, PSA 50.52, QED 0.7
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1ccccc1C
InChIKey: XFYAMZGXNIYVLI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 246.38, ALogP 3.78, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCc1ccccc1
InChIKey: ZNYWZUVLUQVFAZ-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 407.85, ALogP 4.04, HBA 4, HBD 1, PSA 72.47, QED 0.47
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: GTTFEICSQCCRMK-IZZNHLLZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 556.41, ALogP 5.13, HBA 7, HBD 1, PSA 92.32, QED 0.41
Compound (SMILES): O=C(NC1CCCCCC1)c1cccc(N2CCCC2=O)c1
InChIKey: LIRWRTNCPFLTJS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.4, ALogP 3.27, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(Oc1ccc(Cl)cc1)c1ccc(C#N)c(O)n1
InChIKey: DDXQMZWLRNLGEA-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 274.71, ALogP 3.45, HBA 4, HBD 1, PSA 66.14, QED 0.93
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2cnc(C)c2)cc1
InChIKey: CLYKBNWNCUKPMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.32, ALogP 1.83, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): CCCCC(=O)Nc1nnnn1CCC
InChIKey: QIKHIDKUJVCERN-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 211.27, ALogP 1.21, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)CSCc2n[nH]c(O)n2)cc1OC
InChIKey: ROJDCMIAXAGNHH-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 352.42, ALogP 1.12, HBA 7, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc12
InChIKey: VBKSGEZWESNDQG-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 412.4, ALogP 2.2, HBA 8, HBD 1, PSA 105.09, QED 0.62
Compound (SMILES): CCOc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: ROXNUEHAHRJFNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.51, ALogP 3.66, HBA 6, HBD 0, PSA 56.47, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O/N=C(\N)c2ccncc2)ccc1[N+](=O)[O-]
InChIKey: IWQBFACHNUUVAN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.27, ALogP 1.78, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCC(C)CC3)c(C)o2)cc1OC
InChIKey: FEFZZUMXQVUUJV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.56, ALogP 3.61, HBA 6, HBD 1, PSA 96.65, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC2c2ccccc2)cc1
InChIKey: XXOLJLSMYOIFPG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 335.45, ALogP 3.13, HBA 4, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): Cc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3ccco3)C2C1=O
InChIKey: GDRZUJHCHDPAKO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.4, ALogP 3.64, HBA 5, HBD 0, PSA 62.99, QED 0.66
Compound (SMILES): c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PKGFXUOXABVNBM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.4, ALogP 2.82, HBA 6, HBD 1, PSA 57.18, QED 0.94
Compound (SMILES): CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1
InChIKey: PTPUBTNYJPXIIM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.45, ALogP 2.15, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2OC)c2ccccc12
InChIKey: XYMYQZRJIDSFQP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.39, ALogP 4.03, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2OCc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIKey: HBIDQKOOBYWCLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.82, ALogP 3.35, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): CN(CC(=O)NC(=O)NCc1ccco1)CC(=O)Nc1ccccc1Cl
InChIKey: FTMUAAYDHGACPU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.82, ALogP 1.83, HBA 5, HBD 3, PSA 103.68, QED 0.68
Compound (SMILES): O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1
InChIKey: DBLDQZLDQXLCJL-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 300.34, ALogP 1.03, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n32)CO1
InChIKey: JJWASDPPNKOMHC-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 483.58, ALogP 3.23, HBA 11, HBD 1, PSA 111.85, QED 0.37
Compound (SMILES): COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1
InChIKey: LEQIUAAMTFZKRR-VMPREFPWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 768.87, ALogP 3.61, HBA 16, HBD 1, PSA 210.4, QED 0.22
Compound (SMILES): O=C(c1ccco1)N1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1
InChIKey: VBONLWFLPLCHLW-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 456.93, ALogP 2.65, HBA 8, HBD 0, PSA 89.52, QED 0.56
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cs1)NC(=O)NCc1ccco1
InChIKey: MTDSOXLMHVPFIB-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 373.46, ALogP 3.52, HBA 6, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): C=CCNC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
InChIKey: VSSFNBNMVGXUOP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.39, ALogP 0.77, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)COc1ccccc1C
InChIKey: QBPKKERRYSXKLT-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 314.41, ALogP 3.2, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2ccccc2F)c2ccccc21
InChIKey: HHMXHDWIOZXUGW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.56, ALogP 4.95, HBA 5, HBD 2, PSA 72.36, QED 0.33
Compound (SMILES): CCN(CC)CCCNC(=O)CCn1nc(-c2ccccc2)ccc1=O
InChIKey: HYJLKYYEJKOSJX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 2.15, HBA 5, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): CC1CCCN(C(=O)Cc2cccc3ccccc23)C1
InChIKey: XRQZRQODBILACV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 267.37, ALogP 3.64, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1
InChIKey: ZXLBQLDVJBJRMV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.76, ALogP 3.26, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CN(C)[C@@H](COC(C)(C)C)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1
InChIKey: XDLHLYACXBLRKL-UIOOFZCWSA-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 615.82, ALogP 5.71, HBA 9, HBD 1, PSA 119.26, QED 0.36
Compound (SMILES): CCc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIKey: IEMQBFLLPXVZOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.45, ALogP 3.53, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cc1ccc(Sc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])cc1
InChIKey: VTESNOPJCJEPNF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.41, ALogP 4.19, HBA 4, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)C[S+]([O-])CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1
InChIKey: OLRWZQWYAOBBKE-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 499.97, ALogP 3.25, HBA 4, HBD 2, PSA 101.57, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2cccs2)c1
InChIKey: KZKIOJJDRVYGKG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.37, ALogP 2.18, HBA 5, HBD 1, PSA 89.31, QED 0.65
Compound (SMILES): Cl.c1ccc(CNc2c3c(nc4ccccc24)CCC3)cc1
InChIKey: PSKIIECTASAWSH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.37, ALogP 4.34, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: PRKWNRUVAZZHPH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni thioredoxin glutathione reductase incubated for 30 mins by DTNB assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 328.73, ALogP 2.48, HBA 6, HBD 0, PSA 99.4, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: DFDVNCBXJODJAV-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 400.46, ALogP 2.44, HBA 6, HBD 1, PSA 87.95, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(CCC(=O)NN=C(S)Nc2ccccc2)cc1
InChIKey: MYKGOHIVDSZVHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.48, ALogP 3.84, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): Cc1cccc(N(Cc2ccccc2)C(=O)CSC(C)C(=O)Nc2cc(C)on2)c1
InChIKey: CIVGHDHTDNYBIC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 423.54, ALogP 4.59, HBA 5, HBD 1, PSA 75.44, QED 0.57
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)n1
InChIKey: CYQSIUMKXXNTJT-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 483.94, ALogP 4.45, HBA 7, HBD 2, PSA 127.08, QED 0.41
Compound (SMILES): CCCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: IXQPCBOGWVHION-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.35, ALogP 3.42, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): S=C1CCC(c2ccc(Br)cc2)=NN1c1ccccc1
InChIKey: TVIPPNLERADXLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.27, ALogP 4.78, HBA 2, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): O=C(CNC(=O)Cc1cccc2ccccc12)NCc1ccc(F)cc1
InChIKey: NMICPPVENMGMID-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.39, ALogP 2.95, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2C)cc1
InChIKey: LCPQAGCXJQLBDM-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 463.39, ALogP 5.44, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2cc3ccccc3o2)n1
InChIKey: WKJOTLSPHITKHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.38, ALogP 4.37, HBA 7, HBD 1, PSA 126.99, QED 0.38
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(C)s2)cc1C
InChIKey: SLHLEJHAEOTZLY-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.41, ALogP 3.86, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CN(CC(=O)Nc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RXJVIUVJSVETNX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.8, ALogP 1.99, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccnc2Cl)sc2c1CCCC2
InChIKey: ZCIVOOBMCRVRAC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.82, ALogP 3.03, HBA 4, HBD 2, PSA 85.08, QED 0.85
Compound (SMILES): COc1ccc(OC2C(O)COC2/C=C/C#Cc2ccc(F)cc2F)cc1
InChIKey: JSKNNMKBTDEFDE-HWKANZROSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.37, ALogP 3.09, HBA 4, HBD 1, PSA 47.92, QED 0.84
Compound (SMILES): COc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: FIGONFGVGMSPID-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 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CCCCN1C(=O)Nc2ccccc2S1(=O)=O
InChIKey: WGPIGJFCGMEZAA-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 254.31, ALogP 2.02, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCn1c(C(=O)NCc2ccc(F)cc2)cc2oc3ccccc3c21
InChIKey: BCRNLBPWKURQJY-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 336.37, ALogP 4.48, HBA 3, HBD 1, PSA 47.17, QED 0.6
Compound (SMILES): O=C(COCc1cc(-c2cccs2)on1)NCc1cccc(Cl)c1
InChIKey: FUOIDSYNFJZPSB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.84, ALogP 3.89, HBA 5, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3c(C)nc4cc(-c5ccc(OC)cc5OC)nn4c3C)CC2)cc1
InChIKey: VGJFVMAGNWZOMJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.64, ALogP 4.32, HBA 8, HBD 0, PSA 81.43, QED 0.34
Compound (SMILES): NC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: FCTUNPCCZKJWSE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.73, ALogP 2.36, HBA 5, HBD 2, PSA 124.56, QED 0.61
Compound (SMILES): COc1ccc(C(=O)NCc2cccs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: OFZGQSGLJVXQEH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 396.49, ALogP 1.71, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CC(C)COC(S)=Nc1ccccc1
InChIKey: ZWNZTWZQIHCOAM-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 209.31, ALogP 3.28, HBA 2, HBD 1, PSA 21.59, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)cc1
InChIKey: CJQMDHDOEFRLOQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.51, ALogP 4.7, HBA 6, HBD 1, PSA 78.15, QED 0.42
Compound (SMILES): COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CCCCC2
InChIKey: JIHYUULZXWQSFU-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 407.92, ALogP 4.78, HBA 5, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)ccc1N1CCOCC1
InChIKey: XUQYIJIIQKNTGD-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 443.46, ALogP 4.49, HBA 8, HBD 2, PSA 113.65, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3ccccc3)n2)cc1OC
InChIKey: UNMANIVVKWRBLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.51, ALogP 4.93, HBA 6, HBD 0, PSA 64.55, QED 0.34
Compound (SMILES): O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: URAZTGNIHXNUKK-PTNGSMBKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 464.89, ALogP 4.63, HBA 6, HBD 2, PSA 108.3, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1
InChIKey: WLMNCKHIAOUWMJ-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 398.51, ALogP 3.24, HBA 5, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1
InChIKey: ZBAHCLHWLKOLII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.53, ALogP 2.85, HBA 7, HBD 2, PSA 101.48, QED 0.45
Compound (SMILES): C[N+](C)(C)CC(O)CC(=O)O.[Cl-]
InChIKey: JXXCENBLGFBQJM-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 162.21, ALogP -0.47, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccccc2)CC1
InChIKey: XJEXHFHSAMIEJG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.03, ALogP 4.05, HBA 4, HBD 0, PSA 60.93, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CSc2nccn2-c2cccc(OC)c2)cc1
InChIKey: WQYIMWONTDFQLR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.45, ALogP 3.62, HBA 6, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): Cc1ccc(C)c(N(C)S(=O)(=O)c2cccc3nsnc23)c1
InChIKey: PLEKKJCSEZQOQM-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 333.44, ALogP 3.13, HBA 5, HBD 0, PSA 63.16, QED 0.74
Compound (SMILES): CCOC(=O)c1nc(S(C)(=O)=O)ncc1N1CCOCC1
InChIKey: HMSQMLNDFRYRKW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.35, ALogP -0.11, HBA 8, HBD 0, PSA 98.69, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SC(C)c2ccccc2)cc1
InChIKey: SKXAGEMYXRQWRI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.53, ALogP 5.93, HBA 6, HBD 0, PSA 73.31, QED 0.36
Compound (SMILES): Cc1c(C(=O)OCC(=O)N2c3ccccc3CC2C)oc2ccccc12
InChIKey: GLKGEMMZASMFRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)c(C)c2OC)C1=O
InChIKey: VPWKIPHEHXZNTN-YRNVUSSQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.33, ALogP 1.08, HBA 6, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): COc1ccc2cc(CN(CCO)C(=O)c3ccc(Br)cc3)c(O)nc2c1
InChIKey: IUBUGQSQEFTLNB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.29, ALogP 3.35, HBA 5, HBD 2, PSA 82.89, QED 0.63
Compound (SMILES): CCC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1
InChIKey: GUTKFMRYMYLBLL-RMKNXTFCSA-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 289.36, ALogP 3.07, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): Cc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)o1
InChIKey: TUCCZDFUHWIGLW-LRVNMVSOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.42, ALogP 1.46, HBA 7, HBD 1, PSA 111.56, QED 0.79
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccc(C)o2)CC1
InChIKey: JDDDFGSICKRJDW-VOTSOKGWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 248.33, ALogP 1.77, HBA 3, HBD 0, PSA 36.69, QED 0.76