lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C2SCCS2)cc1)c1ccccc1
InChIKey: COMQGLYKWLBFQB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.44, ALogP 4.42, HBA 3, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CS(=O)(=O)NCCSCc1ccc(Cl)cc1
InChIKey: NWDMKUHIFKMFBX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.81, ALogP 2.12, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3OC(F)F)Nc3ncnn32)cc1
InChIKey: BWGIIHIRQOPYEV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 356.38, ALogP 4.33, HBA 5, HBD 1, PSA 51.97, QED 0.76
Compound (SMILES): CC1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1
InChIKey: ZABFGTSCTUAXFC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.56, ALogP 1.04, HBA 5, HBD 0, PSA 79.39, QED 0.69
Compound (SMILES): O=C(CCc1nnc(CCCc2ccccc2)o1)N1CCCCCC1
InChIKey: OCKLMHBHABMRTN-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 341.45, ALogP 3.58, HBA 4, HBD 0, PSA 59.23, QED 0.77
Compound (SMILES): Oc1ncnc2sc3c(c12)CCCCC3
InChIKey: SMKVVKXYWCYSDN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.3, ALogP 2.67, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): O=C(CCCOc1cccc(Br)c1)NC1CCC(O)CC1
InChIKey: SYUMRSFHLUFJOJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.26, ALogP 3.03, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(Cl)cc3)n2)cc1
InChIKey: JRMBIIGCCCXAQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 545.04, ALogP 4.37, HBA 7, HBD 1, PSA 102.24, QED 0.34
Compound (SMILES): O=C(c1cnsn1)N1CCC(CO)(Cc2cccc(F)c2)CC1
InChIKey: AYGCJLQKAWYABE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.4, ALogP 2.13, HBA 5, HBD 1, PSA 66.32, QED 0.93
Compound (SMILES): Cc1c(C#N)c(O)n(CCO)c(=O)c1CN1CCCC(C)C1
InChIKey: MSSOPFUUMNPNMJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.38, ALogP 0.96, HBA 6, HBD 2, PSA 89.49, QED 0.86
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: FAIVIYCNLYZSDO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.31, ALogP 2.72, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1sc2ccccc2[n+]1CC(=O)c1ccccc1.[Br-]
InChIKey: UBZUGODTEUOBAO-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.36, ALogP 3.38, HBA 2, HBD 0, PSA 20.95, QED 0.53
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccco1
InChIKey: SRNMOECDFZCZBN-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 431.46, ALogP 1.69, HBA 9, HBD 3, PSA 172.2, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1
InChIKey: OHJPWGPMXDFSLK-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 424.91, ALogP 2.94, HBA 6, HBD 1, PSA 95.79, QED 0.57
Compound (SMILES): Brc1ccc(NCc2cccc3ccccc23)nc1
InChIKey: XUQGIGWQBOYFKO-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 313.2, ALogP 4.61, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)NC3(C)CC2c2ccccc2O3)c(OC)c1OC
InChIKey: OWUWZAVJFQJYSL-MLMNZMEOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.47, ALogP 3.95, HBA 6, HBD 2, PSA 86.25, QED 0.56
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CCCC2)cc1)c1cnccn1
InChIKey: PYEJCSXBDOJYDC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.41, ALogP 1.95, HBA 5, HBD 2, PSA 101.05, QED 0.86
Compound (SMILES): COCCOC1CCN(C(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)CC1
InChIKey: PJNBSXXUUWOPSO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 418.53, ALogP 2.13, HBA 5, HBD 0, PSA 68.31, QED 0.57
Compound (SMILES): COc1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: WVTBOQYMDDUTEP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 468.51, ALogP 4.49, HBA 7, HBD 1, PSA 86.6, QED 0.41
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1
InChIKey: WVUYTFSQXSEIEM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.55, ALogP 3.52, HBA 5, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccccn2)CC1
InChIKey: OSBPLZYMQLMFLF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.45, ALogP 1.21, HBA 6, HBD 1, PSA 91.3, QED 0.7
Compound (SMILES): O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCC1
InChIKey: KBZZYUXQRFEMAI-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 382.53, ALogP 3.02, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): COc1ccccc1CNC(=O)CS(=O)(=O)c1ccccc1
InChIKey: JPPYLUMFFGOCPJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.38, ALogP 1.79, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIKey: CCEQWYUTBAKVTL-FNORWQNLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.36, ALogP 2.82, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): O=C(CNCc1ccc(F)cc1)Nc1ccccc1-c1ccccc1
InChIKey: SXLVYUACAHVWNQ-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 334.39, ALogP 4.22, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CCn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21
InChIKey: NNICEBGXNBPAPK-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 379.85, ALogP 4.21, HBA 5, HBD 1, PSA 64.74, QED 0.56
Compound (SMILES): O=C1CN=C(c2ccc(Br)cc2)c2oc3ccccc3c2N1
InChIKey: ANFGFBGFAXCROQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.19, ALogP 3.98, HBA 3, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): Cc1cccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)c1C
InChIKey: PNYNWXRDFAUTCI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 1564 nM (pChEMBL 5.809999942779541)
Descriptors: MW 377.51, ALogP 4.56, HBA 4, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): COC(=O)C1C2C=CC3(CN(c4ccc(Cl)c(F)c4)C(=O)C13)O2
InChIKey: ZVBPDJBZBVKMAA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.73, ALogP 1.94, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIKey: GERUVBUWSFKEFX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.68, ALogP 2.8, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): CCN1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1
InChIKey: AYDRDBPOYIVYGE-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 366.42, ALogP 2.58, HBA 6, HBD 0, PSA 71.7, QED 0.69
Compound (SMILES): Cc1cc(C)n(CCn2nc(C)cc2C)n1
InChIKey: HEHDQDQKBFFNGD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 218.3, ALogP 2.01, HBA 4, HBD 0, PSA 35.64, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(CC(O)COc3ccc4c(c3)CCC4)CC2)cc1.Cl
InChIKey: WONBFDQIWYCVCH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.5, ALogP 2.75, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIKey: DJUGBFJEOXZGJP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.39, ALogP 2.67, HBA 6, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccccc1
InChIKey: CUHJKQAIKKOBBL-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 475.52, ALogP 0.93, HBA 7, HBD 2, PSA 131.11, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CN2CCN(c3ccccn3)CC2)n1
InChIKey: CAQFTFGWNKAGCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.47, ALogP 2.22, HBA 8, HBD 2, PSA 96.09, QED 0.7
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C/C=C/c3ccccc3OC)C2)c(OC)c1
InChIKey: VDQDSCLUERDOST-RMKNXTFCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.5, ALogP 4.32, HBA 5, HBD 0, PSA 48, QED 0.62
Compound (SMILES): COC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccnc1
InChIKey: QOOCDPCPQKGZOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.31, ALogP 4.16, HBA 5, HBD 0, PSA 52.08, QED 0.66
Compound (SMILES): NC(=O)COC(=O)/C=C/c1cccc(Br)c1
InChIKey: VMNQEUWRCXLVSY-SNAWJCMRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.11, ALogP 1.49, HBA 3, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(Cl)cc1
InChIKey: BWTZGBLUEGMIEW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.87, ALogP 2.42, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CC1=CC(=O)N(c2ccc(C)cc2)C1c1ccc(Cl)cc1
InChIKey: PMOHVTPAEJULIP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.79, ALogP 4.68, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1
InChIKey: QVDLXLXJRPLGNA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.61, ALogP 4.1, HBA 7, HBD 0, PSA 84.22, QED 0.37
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(C)CC(C)C1
InChIKey: KFTGZZBCCMHSQV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.42, ALogP 2.18, HBA 5, HBD 0, PSA 63.39, QED 0.87
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1
InChIKey: BALWREPCBJFBMX-KPKJPENVSA-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 368.43, ALogP 3.12, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): COc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)O
InChIKey: NNEISHOSUXHQKQ-NSIKDUERSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.41, ALogP 3.17, HBA 7, HBD 2, PSA 142.25, QED 0.78
Compound (SMILES): COc1cc(NC(=O)CC(C)C)ccc1NC(=O)c1ccco1
InChIKey: RNLJNOVVLSLENN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 3.53, HBA 4, HBD 2, PSA 80.57, QED 0.85
Compound (SMILES): O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NC1CC1
InChIKey: OMRPWRORQRCNGM-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 324.41, ALogP 3, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1cccc(Cn2cnc3c(N)c(C)c(C)cc32)c1
InChIKey: QKNAEJHPGGLPJG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.36, ALogP 3.59, HBA 3, HBD 1, PSA 43.84, QED 0.72
Compound (SMILES): Cc1cc2ncc(-c3cccc(Cl)c3)cn2n1
InChIKey: DIFUSBHIPZFZSM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 243.7, ALogP 3.36, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): CCOc1ccc2c(c1)c(N=Nc1cccc(C(=O)O)c1)c(O)n2C
InChIKey: MWOGDAARLMVLEO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.35, ALogP 4.4, HBA 6, HBD 2, PSA 96.41, QED 0.67
Compound (SMILES): C=CCn1c(CC(C)(C)C)nc2ccccc21
InChIKey: VBWWTSFJJGQXRB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 228.34, ALogP 3.81, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIKey: VBUYEURFMCTYHV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.45, ALogP 0.23, HBA 5, HBD 0, PSA 95.07, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3)CC2)cc1
InChIKey: XIVAIIMMDRPVHD-SFHVURJKSA-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 443.57, ALogP 2.22, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): O=C(NNc1ccccc1)C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OGUYYNMJKZJTBA-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 5083 nM (pChEMBL 5.289999961853027)
Descriptors: MW 379.35, ALogP 0.05, HBA 7, HBD 4, PSA 159.54, QED 0.31
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(F)cc2)nc1C
InChIKey: AIWIKAAAKLNKJJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.32, ALogP 3.51, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCCCNC(=O)C1(c2ccc(OC)cc2)CCOCC1
InChIKey: RGBFZRQNARXHKO-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 291.39, ALogP 2.66, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): Clc1nc(NCc2cccnc2)nc(N2CCOCC2)n1
InChIKey: WVDWAUQJCZPMIM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.76, ALogP 1.37, HBA 7, HBD 1, PSA 76.06, QED 0.91
Compound (SMILES): O=C1C=C(O)CC(c2ccc(F)cc2)C1n1cncn1
InChIKey: VDTAJGPQQFUGEQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.27, ALogP 2.16, HBA 5, HBD 1, PSA 68.01, QED 0.91
Compound (SMILES): Sc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: UYYOSQDRLIXLIH-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 252.34, ALogP 3.51, HBA 3, HBD 1, PSA 25.78, QED 0.56
Compound (SMILES): COC(=O)CN(C)C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1
InChIKey: IDEYTUVZBOGQKR-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 413.5, ALogP 0.58, HBA 6, HBD 0, PSA 96.46, QED 0.61
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIKey: QCHKQJXUVSJLLB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.47, ALogP 1.37, HBA 7, HBD 1, PSA 101.49, QED 0.84
Compound (SMILES): O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CC[C@H](O)C1
InChIKey: GXEBUOVAZLBAOW-INIZCTEOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.39, ALogP 2.82, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(CCC(=O)Nc2ccccc2F)n1C
InChIKey: FOUSBIWHXJFEHP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 443.5, ALogP 3.26, HBA 7, HBD 2, PSA 98.14, QED 0.49
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)CCSc3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1
InChIKey: BMAOTMVYJILACU-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 487.51, ALogP 5.43, HBA 7, HBD 1, PSA 85.84, QED 0.26
Compound (SMILES): CNC(=O)/C(C#N)=C\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1
InChIKey: MXXORGANZMHKNE-FLIBITNWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.83, ALogP 2.06, HBA 5, HBD 2, PSA 112.2, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2ccncc2)c(C)c1
InChIKey: LGKQKELVYYSUHI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.39, ALogP 2.49, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)C1=COCCO1
InChIKey: BHNVFJOWCQIQHP-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 319.36, ALogP 1.56, HBA 5, HBD 1, PSA 73.86, QED 0.77
Compound (SMILES): CC(C)(C)C1CCC(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)CC1
InChIKey: HLJRSRHSPBUSAU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 29783.42 nM (pChEMBL 4.53000020980835)
Descriptors: MW 404.51, ALogP 2.96, HBA 5, HBD 0, PSA 80.06, QED 0.72
Compound (SMILES): CC1(C)C2SCC(=O)N2CCN1CC(=O)NN
InChIKey: WFOSPHPMCGIEQZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 258.35, ALogP -1.03, HBA 5, HBD 2, PSA 78.67, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)C1CC=CCC1C(=O)OCC(Cl)=C(Cl)Cl
InChIKey: PBIQABLDFFEHFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.73, ALogP 4.45, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): CCCCNC(=O)c1c(C)cc(=O)oc1C
InChIKey: RUJRWMPGPZETRW-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 223.27, ALogP 1.79, HBA 3, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc(OC)c1OC
InChIKey: YFJXCVIHRUEJMI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.42, ALogP 4.54, HBA 4, HBD 1, PSA 56.79, QED 0.56
Compound (SMILES): O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Br)s1
InChIKey: UJWLKYFAYJYLOH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 537.46, ALogP 5.72, HBA 5, HBD 0, PSA 77.9, QED 0.26
Compound (SMILES): O=C(CSc1ncccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PEKNUWSVPWGPBU-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 404.54, ALogP 3.5, HBA 5, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): COc1cccc(NC(S)=NNC(=O)CCn2cc([N+](=O)[O-])cn2)c1
InChIKey: PGKLNIRBCLXTFX-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 364.39, ALogP 1.62, HBA 7, HBD 3, PSA 123.68, QED 0.23
Compound (SMILES): c1csc(Cc2nc3ccccc3[nH]2)c1
InChIKey: UXWIZVBLHAEXPC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 214.29, ALogP 3.22, HBA 2, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Cc1ccc(/C=C2/N=C(c3ccccc3)NNC2=O)cc1
InChIKey: CBYADBMAQMPHAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.33, ALogP 2.42, HBA 3, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): O=C1CC(N(O)c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: YFZRDVZHJUQWJO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 296.33, ALogP 2.21, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): COc1ccc(CN2C(=O)N(c3ccccc3)C(=O)C2CC(=O)Nc2ccccc2)cc1OC
InChIKey: LBUNALRIJXJYLY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.5, ALogP 4.07, HBA 5, HBD 1, PSA 88.18, QED 0.51
Compound (SMILES): N#Cc1c(Cl)nc(-c2cccnc2)nc1-c1ccccc1
InChIKey: ZTNAZSSCVMOHIG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 292.73, ALogP 3.73, HBA 4, HBD 0, PSA 62.46, QED 0.68
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)c1ccccc1Br
InChIKey: BXMJOCTXGBXZBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.24, ALogP 3.61, HBA 5, HBD 0, PSA 56.26, QED 0.46
Compound (SMILES): CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1
InChIKey: YOIPVHWFVIWVBY-NYRJJRHWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.41, ALogP 0.9, HBA 6, HBD 2, PSA 137.88, QED 0.78
Compound (SMILES): O=C(CN(C(=O)C1CSC(=O)C1)c1ccccc1F)NCc1ccc2c(c1)OCO2
InChIKey: WDBZPJJITBTJQJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.46, ALogP 2.48, HBA 6, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)on1
InChIKey: XJYOBHXWBRKOQO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 189.17, ALogP 2.04, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): [O-]/[N+](=C\c1ccncc1)c1ccc(Br)cc1
InChIKey: HSTOCXAKRBJINP-DHDCSXOGSA-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 277.12, ALogP 3.11, HBA 2, HBD 0, PSA 38.96, QED 0.37
Compound (SMILES): CCN1CCN(C(=O)CCc2nnc(CCc3ccc(OC)cc3)o2)[C@@H](C)C1=O
InChIKey: JGEYIDBXVRAANN-HNNXBMFYSA-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 400.48, ALogP 1.88, HBA 6, HBD 0, PSA 88.77, QED 0.67
Compound (SMILES): Cc1cc(F)ccc1NCC(=O)Nc1ccc(Br)cc1C
InChIKey: LIOJYAGOGJOEBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.22, ALogP 4.26, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCn1c(S)nnc1-c1ccc(F)cc1
InChIKey: GOJHSRQOQIHNJX-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 223.28, ALogP 2.39, HBA 4, HBD 1, PSA 30.71, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)=C(C)C)cc1
InChIKey: CLOSGINDYAPTTG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 336.39, ALogP 3.55, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CC4C=CC3C4)C2=O)cc1
InChIKey: WLDNKAUYZYEEKC-PDGQHHTCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.48, ALogP 3.06, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): COc1cc(CNC2CCCC2)c(Br)cc1OCc1ccccc1.Cl
InChIKey: NJFFINHFIQDMOM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  237.3 nM (pChEMBL 6.625)
Descriptors: MW 390.32, ALogP 5.07, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCOCC1
InChIKey: OJTAENFZDSBKNM-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 358.35, ALogP 2.81, HBA 5, HBD 0, PSA 59.73, QED 0.72
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1
InChIKey: GJAUBUUBSNERBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.45, ALogP 2.59, HBA 8, HBD 2, PSA 136.83, QED 0.5