lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3C2=O)c1
InChIKey: LPPLXWYWWJADHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.78, ALogP 4.63, HBA 4, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2ccco2)C1=S
InChIKey: UYKOULSNMOLPPC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.43, ALogP 2.77, HBA 4, HBD 1, PSA 65.79, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1ncc(Cl)cc1Cl
InChIKey: YIJPEFNZZMASKU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.33, ALogP 5.46, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)nc2cc(C)cc(C)n12
InChIKey: HYPYGJKUZKWKQZ-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 232.28, ALogP 2.44, HBA 4, HBD 0, PSA 43.6, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nn(-c2ccccc2)c(=O)cc1Cl
InChIKey: OKEYEGFUDUETQP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.75, ALogP 3.28, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CN1CSC2=C(C#N)C(c3cccc(OCc4ccccc4)c3)CC(=O)N2C1
InChIKey: CIQDVXMEMWBEAN-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 391.5, ALogP 3.91, HBA 5, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(Cl)c3C)sc2n1
InChIKey: GRSUHZDPJSGDLS-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 361.85, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)N4CCCC(C)C4)C3)cc2CC1C
InChIKey: FJGWATLDWQXNBH-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 447.6, ALogP 2.64, HBA 4, HBD 0, PSA 78, QED 0.71
Compound (SMILES): Cc1ccc(OCc2nc(-c3cccs3)no2)c([N+](=O)[O-])c1
InChIKey: MXMWOJAICKJTNO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.33, ALogP 3.59, HBA 7, HBD 0, PSA 91.29, QED 0.53
Compound (SMILES): CCN1CCN(C(=O)c2[nH]c3ccc(OC)cc3c2C)CC1
InChIKey: WGDNXBJLJZVOSR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.39, ALogP 2.26, HBA 3, HBD 1, PSA 48.57, QED 0.95
Compound (SMILES): COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: PAERYGHBXRBAPJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 483.53, ALogP 1.06, HBA 10, HBD 3, PSA 157.84, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIKey: VVKDFHVSOAHRIM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.8, ALogP 3.47, HBA 4, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1
InChIKey: ZMINLYXINBQYOU-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 432.55, ALogP 4.22, HBA 6, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: AGAHBUGKJJYNCW-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 428.44, ALogP 5.58, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12
InChIKey: TWVQIBNPQSGGNG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 430.58, ALogP 4.83, HBA 6, HBD 0, PSA 41.49, QED 0.44
Compound (SMILES): CCc1ccccc1NNC(=O)c1snnc1C
InChIKey: LVMVFDQQVFLNRZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 262.34, ALogP 2.17, HBA 5, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1
InChIKey: VZJMGASZSZFIGN-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 383.4, ALogP 4.34, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2cccnc2)cc1NC(=O)c1ccco1
InChIKey: KAAQJUNGSWMYSP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.34, ALogP 3.49, HBA 4, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): Cc1cc(N2CCC(C)CC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: MZQUWAUXGKKJBH-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 320.44, ALogP 4.25, HBA 4, HBD 0, PSA 33.43, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCC1
InChIKey: FQIZTSZXGRYKQO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.65, ALogP 2.4, HBA 6, HBD 0, PSA 108.9, QED 0.61
Compound (SMILES): C=CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: DWDUIWZRQMBLOA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.43, ALogP 2.54, HBA 6, HBD 1, PSA 55.04, QED 0.54
Compound (SMILES): CC(C)c1n[nH]c2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: YVGRIPYLOKTUSJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.46, ALogP 3.15, HBA 5, HBD 2, PSA 90.96, QED 0.87
Compound (SMILES): Cc1cc(OC(=O)N2CCCCC2)cc(C)c1Cl
InChIKey: IXXSSTXQEIUPPW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.76, ALogP 3.94, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCN(C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C1CCS(=O)(=O)C1
InChIKey: YXNDWSOISUPLKA-DHDCSXOGSA-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 442.56, ALogP 2.06, HBA 6, HBD 0, PSA 74.76, QED 0.51
Compound (SMILES): Cc1c(F)cccc1NC(=O)CCCCCC1NC(=O)NC1C
InChIKey: MGQBHVRGZCUQID-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 321.4, ALogP 3.09, HBA 2, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(CC(C)(C)NS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: AMECDDWBEZHJQG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.53, ALogP 2.33, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC1(C)CC(=O)c2c(O)cc(OCc3ccc(Br)cc3)cc2O1
InChIKey: MJVFWCLBCCFCLC-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 377.23, ALogP 4.48, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1ccccc1F
InChIKey: FXJMULISKJNLHS-SOFGYWHQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.16, ALogP 3.38, HBA 4, HBD 1, PSA 68.54, QED 0.65
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1
InChIKey: NTMIHKNOSOBCRF-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 383.52, ALogP 3.76, HBA 7, HBD 0, PSA 56.07, QED 0.65
Compound (SMILES): CCCOC(=O)C1C2C=CC3(CN(c4ccc(Cl)c(F)c4)C(=O)C13)O2
InChIKey: ALIZQELSMNFNPZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 365.79, ALogP 2.72, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1
InChIKey: JHLDEYNXSFQQBA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.46, ALogP 3.59, HBA 7, HBD 2, PSA 80.05, QED 0.63
Compound (SMILES): CC(C)c1ccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NZDHMYQDVAFQPJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.42, ALogP 2.87, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: GIKVEIHCWNIMJJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.44, ALogP 4.07, HBA 4, HBD 2, PSA 80.42, QED 0.55
Compound (SMILES): Cc1ccccc1CN1CCNCC1.Cl
InChIKey: ITRVJMRBZMXNQV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 190.29, ALogP 1.4, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Cc1ccc(OCCn2cncn2)c([N+](=O)[O-])c1
InChIKey: ZWCCMAGAOPVIGE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.24, ALogP 1.57, HBA 6, HBD 0, PSA 83.08, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: PCPYQIBIBRNIOO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.54, ALogP 0.74, HBA 8, HBD 2, PSA 132.5, QED 0.51
Compound (SMILES): O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCCC1
InChIKey: PKKSUEDZEGWZIG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.34, ALogP 3.44, HBA 4, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccc(Cl)cc3)c2c1C
InChIKey: GRCCANJLWQFRFU-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 374.88, ALogP 4.09, HBA 8, HBD 0, PSA 69.38, QED 0.5
Compound (SMILES): CCc1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1
InChIKey: CHJNCZYLHWDNOQ-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 283.38, ALogP 2.96, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CC(C)N(C(S)=Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIKey: COLFUQXCTZSQQW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.54, ALogP 3.77, HBA 3, HBD 1, PSA 52.98, QED 0.49
Compound (SMILES): O=c1c(-c2nnc(S)n2-c2ccccc2)cccn1Cc1cccc(Cl)c1
InChIKey: BYQNTRCJRXYKKE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.89, ALogP 4.09, HBA 6, HBD 1, PSA 52.71, QED 0.53
Compound (SMILES): O=C1[C@H]2[C@@H](C(=O)N1c1cc(Cl)cc(Cl)c1)[C@]1(C(=O)Nc3ccccc31)N1CCC[C@@H]21
InChIKey: IVNFQVHFWRUKIF-RQXXJAGISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.3, ALogP 3.42, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2sccc2-n2cccc2)cc1
InChIKey: PSDMLAGSFMNMIO-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 298.37, ALogP 3.8, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): c1ccc(CN2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1
InChIKey: PQAOSMFYTVFYMA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 3.05, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIKey: LHVFUWTUJSKXEH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.33, ALogP 0.58, HBA 6, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1F
InChIKey: YVDKKLMYBFIGGK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 393.42, ALogP 2.25, HBA 6, HBD 1, PSA 75.92, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc(F)cc1[N+](=O)[O-])CC2
InChIKey: KTMSPFQSVWTRMD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 332.33, ALogP 3.31, HBA 5, HBD 0, PSA 64.84, QED 0.63
Compound (SMILES): COc1cccc(CC2(CO)CCCN(C(=O)c3cc[n+]([O-])cc3)C2)c1
InChIKey: VLWFFSJNNXAEFU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.42, ALogP 1.79, HBA 4, HBD 1, PSA 76.71, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: IAGZCXFOTRAKOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.43, ALogP 1.84, HBA 5, HBD 2, PSA 104.39, QED 0.71
Compound (SMILES): CCN1CCN(CCOc2ccc(C(C)(C)c3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: BLIUEQVPUGVRFM-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 352.52, ALogP 4.03, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)C(C(=O)NCc2ccco2)c2ccccc2)s1
InChIKey: ZQBYJBFYDPWUNZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.6, ALogP 5.67, HBA 5, HBD 1, PSA 75.44, QED 0.37
Compound (SMILES): CC1C=Cc2ccccc2N1C(=O)c1ccccc1
InChIKey: MAKBLQVIBFPTMW-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 249.31, ALogP 3.75, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1ccccc1N=C(S)N(Cc1cccs1)C1CCCCC1
InChIKey: NENSIQKUNMGGLK-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 344.55, ALogP 5.81, HBA 2, HBD 1, PSA 15.6, QED 0.42
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C1
InChIKey: ASXXKFVXEFDBFO-QVKFZJNVSA-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 422.45, ALogP 5.31, HBA 4, HBD 0, PSA 55.57, QED 0.67
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: QAZFXYYWNOADND-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.45, ALogP 2.56, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): Brc1cccc(OCCCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIKey: YXILPOYRCKVKIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.25, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: SZIKIPBKAHBPNF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.69, ALogP 4.48, HBA 7, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cn1c(=O)c2nc(Cl)c(-c3ccccc3)nc2n(C)c1=O
InChIKey: VSQYRMPHNNJFIZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.72, ALogP 1.35, HBA 6, HBD 0, PSA 69.78, QED 0.68
Compound (SMILES): COc1ccccc1OCc1nc(C#N)c(N2CC(C)CC(C)C2)o1
InChIKey: QPCSCAJEOYYXQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 3.62, HBA 6, HBD 0, PSA 71.52, QED 0.83
Compound (SMILES): CC(C)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIKey: NCPHHYWEMBBLFI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.43, ALogP 1.36, HBA 4, HBD 1, PSA 69.72, QED 0.91
Compound (SMILES): COC(=O)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)o1
InChIKey: VQQZIHPYUGDWLO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.48, ALogP 3.54, HBA 7, HBD 0, PSA 95.28, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)cc2)cc1
InChIKey: RRXDTGQDTGZVML-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.49, ALogP 3.84, HBA 7, HBD 4, PSA 133.31, QED 0.33
Compound (SMILES): COCC1CCN(c2nc3nonc3nc2N2CCSCC2)C1
InChIKey: XAPNGHQWELRSEW-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 336.42, ALogP 1.04, HBA 9, HBD 0, PSA 80.41, QED 0.81
Compound (SMILES): CCN=C(S)Nc1ccccc1-c1ccccc1
InChIKey: CGFYUJHTAKYJHE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.37, ALogP 4.07, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)C4COc5ccccc5O4)sc3c2s1
InChIKey: PWNFMPJCJOCJTC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.52, ALogP 4.41, HBA 8, HBD 1, PSA 73.34, QED 0.5
Compound (SMILES): Cc1cc(OCc2cc(C(=O)NCC3(C)COC3)no2)cc(C)c1Cl
InChIKey: RALFCRCKZBPXCI-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 364.83, ALogP 3.29, HBA 5, HBD 1, PSA 73.59, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)ccc1Cl
InChIKey: KOUKCSHTOSUFFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.42, ALogP 3.91, HBA 6, HBD 1, PSA 92.78, QED 0.42
Compound (SMILES): O=C(OCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: CPHJAJTTZNNUSO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.55, ALogP 3.5, HBA 7, HBD 0, PSA 76.57, QED 0.59
Compound (SMILES): CCCc1ncc(C(=O)c2ccc(OC)cc2)n1C
InChIKey: XBWPIZLRRZNKAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 2.61, HBA 4, HBD 0, PSA 44.12, QED 0.77
Compound (SMILES): CC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PFNIQOQLEPZMJQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 451.58, ALogP 2.93, HBA 8, HBD 0, PSA 83.53, QED 0.52
Compound (SMILES): CCc1ccccc1N=C(S)NC1CC2CCCC(C1)N2Cc1cccs1
InChIKey: RTHWEWFPJIGDGA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.63, ALogP 5.4, HBA 3, HBD 2, PSA 27.63, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O
InChIKey: HENZSHGNCQJWKD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.45, ALogP 3.1, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCc1ccc(F)cc1
InChIKey: ZDWZETSYFZODNQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.28, ALogP 2.33, HBA 3, HBD 1, PSA 59.31, QED 0.93
Compound (SMILES): O=C(CCC1CCCCC1)Nc1ccccc1O
InChIKey: NVDIJOQHQUSMNN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 247.34, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): COc1ccc(CCC(C)NC(=O)CCc2ccccc2)c(OC)c1
InChIKey: RZAZVFITVVETED-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 341.45, ALogP 3.77, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): Cn1cc(/C=C2\SC(=O)NC2=S)c2ccccc21
InChIKey: MHNWGCUMEYITOR-WDZFZDKYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.37, ALogP 3.3, HBA 4, HBD 1, PSA 34.03, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c1C
InChIKey: UNLGFTXBRQNTCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.42, ALogP 3.2, HBA 3, HBD 2, PSA 79.03, QED 0.76
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)n1
InChIKey: PXLLWXKFTKHIJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.52, ALogP 2.69, HBA 8, HBD 2, PSA 135.94, QED 0.44
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(C)c(C)c2O)cc1
InChIKey: OZVUPDHCCWNUGQ-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 371.44, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCCCCC1
InChIKey: GTSMAGGFIBARFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.82, ALogP 4.45, HBA 4, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): CCCCOCC(O)CN1CCN(C(C)=O)CC1.O=C(O)C(=O)O
InChIKey: HOEOUPBTBXJHKQ-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 258.36, ALogP 0.33, HBA 4, HBD 1, PSA 53.01, QED 0.67
Compound (SMILES): COc1ccc(-n2c(=O)cc(N3CCN(Cc4ccccc4)CC3)[nH]c2=O)cc1
InChIKey: SUGMNJZVRFUZKB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.46, ALogP 1.86, HBA 6, HBD 1, PSA 70.57, QED 0.72
Compound (SMILES): COc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1O
InChIKey: LRCZCFNUNZQGGK-UKTHLTGXSA-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 295.29, ALogP 2.75, HBA 5, HBD 1, PSA 68.12, QED 0.7
Compound (SMILES): O=C(c1cc2c(cc1Br)OCCCO2)N1CCCCC1
InChIKey: SIURQHHWOVZKRS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 340.22, ALogP 3.24, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)N(CC1CCC1)CC1CCCO1
InChIKey: OROJTMYTGUNXSS-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 427.5, ALogP 3.13, HBA 7, HBD 0, PSA 86.92, QED 0.61
Compound (SMILES): COCCCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O
InChIKey: XFEBHDBINWSNEA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 339.82, ALogP 1.73, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): c1ccc(N2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIKey: PSUARNYRBBYOFQ-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 378.53, ALogP 4.75, HBA 6, HBD 0, PSA 32.26, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(C(=O)CN1CCN(C)CC1)c(C)n2Cc1ccccc1
InChIKey: HHJIXCRWKJUMQX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.52, ALogP 3.44, HBA 5, HBD 0, PSA 37.71, QED 0.6
Compound (SMILES): CC(=O)c1ccc2c(c1)CC(C)C(=O)N2C
InChIKey: FJXQXDFDOBGEKQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 2.04, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1OC
InChIKey: YXBYJXGKMMJOCO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  477.55 nM (pChEMBL 6.321000099182129)
Descriptors: MW 440.54, ALogP 5.54, HBA 4, HBD 0, PSA 51.66, QED 0.38
Compound (SMILES): COc1cc(CNn2cnnc2S)cc(Cl)c1OCc1ccccc1
InChIKey: HTGLWLQNFCHDJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.87, ALogP 3.55, HBA 7, HBD 2, PSA 61.2, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIKey: GCSMEZOMADDJCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.47, ALogP 3.56, HBA 7, HBD 2, PSA 102.44, QED 0.59
Compound (SMILES): CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1
InChIKey: KBFGYKORWICEDQ-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 354.5, ALogP 3.09, HBA 4, HBD 0, PSA 60.23, QED 0.82
Compound (SMILES): CCOc1ccc(Oc2nc(N(CC)CC)nc(N3CCOCC3)n2)nn1
InChIKey: SNRYYWDNQABHGI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 1.54, HBA 10, HBD 0, PSA 98.62, QED 0.68