lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(-c3cccc(OC)c3)nc(=S)c3c2CCCC3)cc1
InChIKey: IIDVHQYDEWRQCD-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 378.5, ALogP 5.16, HBA 5, HBD 0, PSA 36.28, QED 0.59
Compound (SMILES): COc1ccc(CN2C(=O)C(O)(CC(=O)c3c(C)n[nH]c3C)c3ccccc32)cc1OC
InChIKey: AUFPNAAGWWMQPX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.48, ALogP 3.05, HBA 6, HBD 2, PSA 104.75, QED 0.55
Compound (SMILES): O=C(/C=C/c1cccs1)NC(=S)NNC(=O)c1ccccc1O
InChIKey: WLPUJWSXECGHJW-BQYQJAHWSA-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 347.42, ALogP 1.8, HBA 5, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): CC1C2CC(C(S(=O)(=O)N3CCOCC3)C2=O)C1(C)C
InChIKey: CAGCIDMKRSNJDS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.41, ALogP 0.9, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccccc1
InChIKey: HRCUNEFRIKPHMC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.85, ALogP 5.38, HBA 3, HBD 1, PSA 50.58, QED 0.48
Compound (SMILES): Cc1c(NC(=O)COC(=O)c2cccnc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: YPVVQFFKBWEEJH-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 382.38, ALogP 1.38, HBA 8, HBD 2, PSA 115.45, QED 0.64
Compound (SMILES): CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)cc2)C=C1
InChIKey: WXYLRESOHPOMTN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 468.99, ALogP 3.59, HBA 4, HBD 1, PSA 82.08, QED 0.69
Compound (SMILES): CCCCCCCCCCCC(=O)NC(C(=O)OCC)C(O)c1cccc([N+](=O)[O-])c1
InChIKey: VMCKKOOTXRMOCD-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 436.55, ALogP 4.6, HBA 6, HBD 2, PSA 118.77, QED 0.17
Compound (SMILES): Cc1cc(C)c(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c(C)c1
InChIKey: VCXZUUPTIJZFJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.6, ALogP 3.27, HBA 5, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): CNC(=O)COC(=O)[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C
InChIKey: CIJBVJPZIJHFJD-KRWDZBQOSA-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 458.49, ALogP 0.34, HBA 9, HBD 2, PSA 157.18, QED 0.3
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: GYBWLGITYJYREE-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 498.52, ALogP 2.84, HBA 7, HBD 2, PSA 161.94, QED 0.34
Compound (SMILES): O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccccc1
InChIKey: ULWZQLDWDJDCRW-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 432.51, ALogP 2.83, HBA 7, HBD 2, PSA 101.28, QED 0.42
Compound (SMILES): Nc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1
InChIKey: ZXSXGUBNIXLQPG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.36, ALogP 4.65, HBA 4, HBD 1, PSA 64.94, QED 0.56
Compound (SMILES): Fc1ccc(-n2nnc(-c3ccnc4ccccc34)n2)cc1
InChIKey: LNWUZDAXRXUTPL-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 291.29, ALogP 3.02, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Oc1nc(CN2CCN(c3ncccn3)CC2)nc2c(Br)cc(Br)cc12
InChIKey: JCHSQPVVPAHZMW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 480.16, ALogP 2.97, HBA 7, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): COc1ccc(N=C(S)N(C)N=C(S)Nc2ccc(OC)cc2)cc1
InChIKey: NKHPIUHDBXIEIT-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 376.51, ALogP 3.87, HBA 4, HBD 3, PSA 58.45, QED 0.32
Compound (SMILES): O=C1CCCN1C(=O)CCC(=O)N1CCCC1=O
InChIKey: XBRFRWMADOCHBV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.27, ALogP 0.06, HBA 4, HBD 0, PSA 74.76, QED 0.71
Compound (SMILES): COc1ccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1
InChIKey: PTJQVSGWRWCBNI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 0.39, HBA 10, HBD 0, PSA 86.76, QED 0.58
Compound (SMILES): CCC(C)(c1nnnn1-c1c(C)cccc1C)N(N=O)c1ccccc1Cl
InChIKey: AVEBTIMALLPEHM-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 384.87, ALogP 4.75, HBA 6, HBD 0, PSA 76.27, QED 0.45
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCC4CCCO4)c3)c3ccccc23)cc1
InChIKey: AONUALDDNMMYDE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 532.62, ALogP 4.59, HBA 8, HBD 2, PSA 119.51, QED 0.32
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2ccc(F)cc2)n1
InChIKey: AAFATYSWBYJIIM-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 341.42, ALogP 3.94, HBA 6, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): CC(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: BHOIXOYQQFHAKN-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  15100 nM (pChEMBL 4.821000099182129)
Descriptors: MW 477.97, ALogP 2.57, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): CN1CCN(CCCNC(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1
InChIKey: XFHRPEDJJSKHQA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.47, ALogP 0.66, HBA 6, HBD 1, PSA 70.47, QED 0.73
Compound (SMILES): Nn1c(S)nnc1Cc1cccc2ccccc12
InChIKey: PGIIWYILQYIDHT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 256.33, ALogP 2.02, HBA 5, HBD 2, PSA 56.73, QED 0.54
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1
InChIKey: RFKQXXYILVIETM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.77, ALogP 3.15, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)cc2C)cc1
InChIKey: RXZVNDMOEPFRQW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.79, ALogP 3.46, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccccc1F
InChIKey: OGCPZTJRLDKYNM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 436.54, ALogP 2.24, HBA 8, HBD 2, PSA 101.27, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc2[nH]ccc2c1)N1CCCCCC1
InChIKey: WFGUGWPRYHSWSU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.38, ALogP 2.73, HBA 2, HBD 1, PSA 53.17, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(c2ncnc3c2oc2nc(CC(C)C)c4c(c23)CCC4)CC1
InChIKey: ZZYIWKHRAXORAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.52, ALogP 3.74, HBA 7, HBD 0, PSA 84.59, QED 0.63
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4[nH]c(O)nc4c3)cc2)cc1
InChIKey: WYKJXJZRUBDFMM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.55, ALogP 3.51, HBA 7, HBD 3, PSA 133.85, QED 0.32
Compound (SMILES): CCc1c(C(C)S(=O)(=O)c2ccc(C)cc2)nc(O)n1-c1ccc(C)cc1
InChIKey: BTIWLZJPEFNDTJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.5, ALogP 4.29, HBA 5, HBD 1, PSA 72.19, QED 0.71
Compound (SMILES): CNC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: RKAWMJBAGUCXKH-DHZHZOJOSA-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 286.72, ALogP 3.25, HBA 3, HBD 1, PSA 66.03, QED 0.7
Compound (SMILES): Cc1cc(C)n(C(=O)CSc2nc3ccccc3o2)n1
InChIKey: CLJVWENMJSPRNG-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 287.34, ALogP 3.07, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21
InChIKey: KPDOVJBEKCRATD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 238.63, ALogP 2.1, HBA 4, HBD 0, PSA 65.14, QED 0.56
Compound (SMILES): COc1ccc(CNCC(O)(c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: VQCOJXZDTNIMJW-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 351.42, ALogP 3.86, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CC(=O)NC(Cc1ccccc1F)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: ASMXWVCLUYUFNS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.53, ALogP 1.84, HBA 4, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): COc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: UTHOAQNMUUCAAM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1
InChIKey: SKKGNOGWEIXKSK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 359.43, ALogP 3.54, HBA 6, HBD 2, PSA 76.39, QED 0.69
Compound (SMILES): Cc1ccccc1NP(C)(=O)Nc1ccccc1C
InChIKey: VILHGDWPFZTXOP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.3, ALogP 4.65, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC(C)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VUKSNIDIAFLGNR-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 353.54, ALogP 4.32, HBA 2, HBD 1, PSA 18.51, QED 0.82
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1
InChIKey: PUDXFBRXEDLBNF-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 424.45, ALogP 4.35, HBA 6, HBD 2, PSA 99.03, QED 0.5
Compound (SMILES): CN(C)c1cccc(C(=O)NNC(=O)NC2CCCCC2)c1
InChIKey: GYBZOYBUEVPXNR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.39, ALogP 2.03, HBA 3, HBD 3, PSA 73.47, QED 0.75
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)C1
InChIKey: FHZKAOIKBMOIBL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.48, ALogP 2.89, HBA 3, HBD 3, PSA 85.43, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(O)nc3ncnn23)cc1
InChIKey: WARVLQYNOPHMGK-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 285.26, ALogP 1.09, HBA 7, HBD 2, PSA 101.64, QED 0.75
Compound (SMILES): COc1ccccc1COCC(O)CN1CCCCC1CO.O=C(O)C(=O)O
InChIKey: WKCXOCDYYMVPBR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 309.41, ALogP 1.42, HBA 5, HBD 2, PSA 62.16, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(O)cc2O)cc1
InChIKey: MFVGRLIGGZNHRJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.29, ALogP 2.39, HBA 4, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)cc1
InChIKey: JOAGCCJHMRQUCO-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 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 87.42, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Sc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3)o2)n1
InChIKey: SXTXZASFPVACEZ-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.44, ALogP 4.38, HBA 6, HBD 1, PSA 91.81, QED 0.4
Compound (SMILES): COc1cc(C=Nn2c(S)nnc2-c2[nH]nc3c2CCC3)ccc1O
InChIKey: VDULJFTWNBLDMB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 356.41, ALogP 2.04, HBA 8, HBD 3, PSA 101.21, QED 0.49
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1cccs1
InChIKey: VWVJEYKKXYWGRG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.4, ALogP 3.62, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): CC1(C)OC2C(CO)OC(n3cnc4c(S)ncnc43)C2O1
InChIKey: HXZCOKXEDYVENB-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.36, ALogP 0.52, HBA 9, HBD 2, PSA 91.52, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: CZUYZFJTQCHWPI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.46, ALogP 1.66, HBA 6, HBD 1, PSA 101.47, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc[nH]n2)cc1
InChIKey: ZPYHTTUHCSTSHR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 1.22, HBA 5, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): COc1ccc(-n2ncc(N(C)n3cccc3)c(Cl)c2=O)cc1
InChIKey: XHMFDOIXIIEIIC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.78, ALogP 2.6, HBA 6, HBD 0, PSA 52.29, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1
InChIKey: KYICOZOKTFHHLV-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 412.5, ALogP 4.24, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(c2ccco2)N2CCCCC2)c1
InChIKey: FDMAWVYFCRVPEB-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  408.71 nM (pChEMBL 6.388999938964844)
Descriptors: MW 497.62, ALogP 4.35, HBA 6, HBD 2, PSA 100.88, QED 0.46
Compound (SMILES): O=C(CCn1cccc1)N1CCc2ccccc21
InChIKey: LUXCSVBWRJAUNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.31, ALogP 2.47, HBA 2, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: GXRRSYPWMFVBBN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.55, ALogP 2.52, HBA 6, HBD 1, PSA 93.41, QED 0.64
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccs2)cc1
InChIKey: DXHZYFIOCRMPQR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.59, ALogP 4.44, HBA 4, HBD 1, PSA 27.74, QED 0.67
Compound (SMILES): O=C(CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1
InChIKey: ZMRRWMLGIBHURV-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 359.45, ALogP 2.45, HBA 5, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): CCOCCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccccc2c1=O
InChIKey: JIIFLRCBRMDIBK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 457.55, ALogP 3.57, HBA 8, HBD 1, PSA 91.68, QED 0.27
Compound (SMILES): CCCc1nc2ccccc2n1CCc1ccccc1
InChIKey: XERQNEYELQFGOZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 264.37, ALogP 4.23, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): c1ccc(N2CCN(Cc3nnnn3C3CCCCC3)CC2)cc1
InChIKey: KHESERIAXQGYQN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.45, ALogP 2.5, HBA 6, HBD 0, PSA 50.08, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2)cc1
InChIKey: RAEZWUVBCGQKHQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.61, ALogP 3.05, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): Cc1cc(C)c2cc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIKey: QSQYSSOGKRSJLF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.42, ALogP 4.16, HBA 3, HBD 1, PSA 52.23, QED 0.7
Compound (SMILES): O=C(COC(=O)c1ccccn1)Nc1ccccc1Cl
InChIKey: LOFUGKJXCBTWEZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 290.71, ALogP 2.53, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCOCC3)sc2n1
InChIKey: ZCVBVCFIGVDCHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.47, ALogP 0.91, HBA 7, HBD 1, PSA 76.46, QED 0.77
Compound (SMILES): O=C(COc1ccccc1)N1CCCCCCC1
InChIKey: BIJUSLNHJLONEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 247.34, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1c[nH]c2ccccc12
InChIKey: QWRUHLGPFKOEIB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.53, ALogP 3.83, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)Cc2ccco2)cc1
InChIKey: BQYBBJGQSOZKRV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.48, ALogP 3.7, HBA 6, HBD 0, PSA 78.21, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccs2)c2nc3ccccc3[nH]2)cc1
InChIKey: URKLOFDGQGHIPM-UYRXBGFRSA-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 359.45, ALogP 4.86, HBA 3, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(-c4ccccc4)cc3)N3CCC[C@@]123
InChIKey: HYNUTHAJTWJGFO-KLJDGLGGSA-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 409.53, ALogP 4.69, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): CN(C)CCCN/C=C1/C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21
InChIKey: ZSRSTBXTLVUDIH-CPNJWEJPSA-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 407.47, ALogP 2.48, HBA 6, HBD 1, PSA 71.11, QED 0.43
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(C)=O)cc2)cc1
InChIKey: MEMHFLOMUCDVKF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 393.49, ALogP 2.72, HBA 5, HBD 3, PSA 96.53, QED 0.65
Compound (SMILES): COc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1
InChIKey: FPDQOHCUSLGHSC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.82, ALogP 4.05, HBA 5, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): O=C(CN(C(=O)c1ccco1)c1cccc(F)c1)NCc1ccc(F)cc1
InChIKey: PUPOXQZUGXOBST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.36, ALogP 3.52, HBA 3, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): CC(C)(C)C1CCc2c(sc3nc(SCC(N)=O)nc(N)c23)C1
InChIKey: UBKPNZKZPFGSEQ-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 350.51, ALogP 3, HBA 6, HBD 2, PSA 94.89, QED 0.66
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)cc1OC
InChIKey: HIYIROXKOXODNJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.41, ALogP 1.91, HBA 7, HBD 1, PSA 97.83, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)n1c(C(O)c2ccccn2)cc2ccccc21
InChIKey: RYYOPVUTBNPTIE-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 364.43, ALogP 3.36, HBA 5, HBD 1, PSA 72.19, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)no1
InChIKey: UASXFRSUPBAFHR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.39, ALogP 3.21, HBA 6, HBD 2, PSA 104.54, QED 0.6
Compound (SMILES): Cc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: ZKZVDUCXMUNQAC-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 356.4, ALogP 3.33, HBA 5, HBD 2, PSA 86.71, QED 0.85
Compound (SMILES): N#CCn1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: RMYIOTOHVXSDJV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.31, ALogP 2.65, HBA 5, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)c1ccccc1C(=O)c1ccccc1
InChIKey: CHVGRSKBLXRBHR-SZUYGLCUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 676.77, ALogP 6.34, HBA 6, HBD 2, PSA 131.16, QED 0.17
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N1CCc2ccccc21
InChIKey: XRFHJMDRVSTWBH-ZDUSSCGKSA-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 406.44, ALogP 1.62, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NN)[nH]n1
InChIKey: JDRWRQALETZBHG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 232.24, ALogP 0.69, HBA 4, HBD 3, PSA 93.03, QED 0.41
Compound (SMILES): COc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)c(OC)c1
InChIKey: XLLVYJROADBALM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.4, ALogP 2.84, HBA 6, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): COc1ccc2ccc(O)c(CN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: UGYXHOTZDBRRKS-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 345.44, ALogP 4.84, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): O=c1nc2n(c(O)c1C(c1c(O)nc3n(c1=O)CCS3)c1cccc3ccccc13)CCS2
InChIKey: LSXSRWGEARIKLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.56, ALogP 2.76, HBA 10, HBD 2, PSA 110.24, QED 0.43