lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(c2ccccc2OC(F)F)Oc2ccccc21
InChIKey: IBYHEMQITKVYNX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.25, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CCCCc1nc2cc(C(=O)NCc3cn(C)nc3C)ccc2o1
InChIKey: VIFPAJXPOFDRRX-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 326.4, ALogP 3.14, HBA 5, HBD 1, PSA 72.95, QED 0.76
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIKey: FYCYBNNFOJAZJQ-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 331.4, ALogP 1.34, HBA 4, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(F)cc2)nc1C
InChIKey: LIYCQLSOUOZORW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.45, ALogP 4.06, HBA 8, HBD 1, PSA 109.94, QED 0.46
Compound (SMILES): CN1CCCN(C(=O)COc2ccccc2)CC1
InChIKey: DXLSRDRVKDFGBU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.33, ALogP 1.23, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CCCC2)c2ccccc2n1
InChIKey: LFQJHCSDIBPXOD-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 298.34, ALogP 2.32, HBA 4, HBD 0, PSA 59.5, QED 0.82
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZRWPMRZCQSALKV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.96, ALogP 2.45, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): Cc1cc(C)nc(N2CCN(c3ncnc4c3cnn4Cc3ccc(Cl)cc3Cl)CC2)n1
InChIKey: LDDHAEXRRUSODZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 469.38, ALogP 3.91, HBA 8, HBD 0, PSA 75.86, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([N+](=O)[O-])cc1
InChIKey: PHTAMBMUQWHXLX-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 356.33, ALogP 2.56, HBA 7, HBD 2, PSA 124.92, QED 0.49
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N1CCCCC1)OCC(=O)N2
InChIKey: UYPKYWWJTNIEGA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): c1ccc2c(c1)sc1nnnn12
InChIKey: IUMRBKDMFRMZFM-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 176.2, ALogP 1.34, HBA 5, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: KSQQBSHUOFGFPY-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 482.02, ALogP 3.11, HBA 5, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): O=c1n(S(=O)(=O)c2cccs2)c2ccccc2n1S(=O)(=O)c1cccs1
InChIKey: RCSCXFDKMUFCCD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 426.52, ALogP 2.4, HBA 9, HBD 0, PSA 95.21, QED 0.5
Compound (SMILES): CCC(C)NC(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: CYOFWEDACTTXSQ-GKAPJAKFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.37, ALogP 1.38, HBA 4, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3cccs3)CC2)cc1F
InChIKey: SKQAILJWXNFRPE-BQYQJAHWSA-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 489.59, ALogP 4.7, HBA 6, HBD 1, PSA 92.51, QED 0.54
Compound (SMILES): O=C1NC2(Nc3ccccc31)C(=O)Nc1ccccc12
InChIKey: BMSQIJFIMYFICP-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 265.27, ALogP 1.65, HBA 3, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccc(Cl)cc4)cnc32)c1
InChIKey: NDDXLFAARQEPKC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.8, ALogP 2.69, HBA 7, HBD 0, PSA 74.83, QED 0.55
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(c2ccccc2F)C1=O)c1ccncc1
InChIKey: IDRIQMZMMYKPOF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.27, ALogP 1.97, HBA 4, HBD 2, PSA 91.4, QED 0.63
Compound (SMILES): COCC(C)NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIKey: CFGAPKZOVQOXMR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.43, ALogP 4.38, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): C=C(C)n1c(=O)n(Cc2ccccc2C)c2ccccc21
InChIKey: GFPQLUUZCWNZOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.36, ALogP 3.65, HBA 3, HBD 0, PSA 26.93, QED 0.72
Compound (SMILES): Nc1cc(N)nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1
InChIKey: XPEJGNBNESFSJD-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 335.35, ALogP 1.71, HBA 9, HBD 2, PSA 139.42, QED 0.37
Compound (SMILES): O=C(Nc1csc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIKey: FTCWSIUSMACZBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.72, ALogP 3.95, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): c1ccc2c(c1)NC(CN1CCOCC1)CO2
InChIKey: PBDBHLSLPCKGRV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 234.3, ALogP 1.19, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc2c1CCN(Cc1ccccc1)C2.Cl
InChIKey: DMGODGYKNGENID-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.44, ALogP 3.05, HBA 5, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)cc1
InChIKey: HYVQPIBLBIHKOI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 426.5, ALogP 2.24, HBA 9, HBD 1, PSA 94.4, QED 0.58
Compound (SMILES): CCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(c4ccccc4)CC3)cc21
InChIKey: KWMWFCVJEOCDJJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 491.59, ALogP 4.32, HBA 6, HBD 0, PSA 62.62, QED 0.42
Compound (SMILES): Cc1cc(OC(=O)CCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3
InChIKey: GGNNFBHVKLYMSL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.43, ALogP 3.41, HBA 6, HBD 1, PSA 94.84, QED 0.49
Compound (SMILES): Cc1ccc(N)c(C(=O)CCCCC(=O)O)c1
InChIKey: WGVUKKWTXKKGPY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 235.28, ALogP 2.4, HBA 3, HBD 2, PSA 80.39, QED 0.45
Compound (SMILES): c1ccc(-c2nc3ccccn3c2NC2CCCC2)nc1
InChIKey: QYFFDMJWRKDSJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.36, ALogP 3.75, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(F)cc1)NC1CCCCC1
InChIKey: HOBARAXZIOICMX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): CC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: JBALGFMLLIBPJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 3.43, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1
InChIKey: REMLTJGOONPABB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487, ALogP 2.6, HBA 7, HBD 1, PSA 126.4, QED 0.62
Compound (SMILES): CCOC(=O)C1C(c2ccccc2)N(C)OC1(O)C(F)(F)F
InChIKey: GLBJBXFOTOHOLE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 319.28, ALogP 2.03, HBA 5, HBD 1, PSA 59, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2c3ccccc3CC2C)oc2ccccc12
InChIKey: HQTGEGIYKYXZAV-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 291.35, ALogP 4.33, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): Cc1nnc(SCC(=O)NCc2cccc(F)c2)c2nn(-c3ccccc3)c(C)c12
InChIKey: ADSMEZQTRSXKTQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.5, ALogP 3.98, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): Fc1cc(Cl)c(OCc2noc(-c3ccsc3)n2)c(Cl)c1
InChIKey: HXYDCYJEJGKGGI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 345.18, ALogP 4.82, HBA 5, HBD 0, PSA 48.15, QED 0.68
Compound (SMILES): CCc1nn(CC(=O)Nc2ccc(NC(C)=O)cc2)c(=O)c2cc3sccc3n12
InChIKey: NYGLFDKOBKFRLC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.47, ALogP 2.87, HBA 7, HBD 2, PSA 97.5, QED 0.53
Compound (SMILES): COC(=O)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: LFYDVSVCBLVHKM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.46, ALogP 3.94, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2F)c1
InChIKey: YMPCJHXUEDAZST-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.25, ALogP 3.09, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nc(O)c4ccccc4n3)n2)cc1
InChIKey: OLNFRPLHBZANEN-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 424.51, ALogP 4.2, HBA 8, HBD 2, PSA 97.23, QED 0.35
Compound (SMILES): CSc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1
InChIKey: BZFQPGKUGMWYKS-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 358.51, ALogP 3.77, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): COC(=O)CC1Oc2ccc(Cl)cc2-n2cc(-c3ccc(C)cc3)nc21
InChIKey: HFPHKOCVZOJRSV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.82, ALogP 4.5, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: NQBINQNEBDVFFF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 18337.5 nM (pChEMBL 4.739999771118164)
Descriptors: MW 445.57, ALogP 2.67, HBA 7, HBD 0, PSA 71.85, QED 0.62
Compound (SMILES): Cc1sc(NC(=O)C2=COCCO2)c(C(N)=O)c1C
InChIKey: GITFKBOCDZISHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.32, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.87
Compound (SMILES): COc1ccc(-n2c(=O)c3sc4ccccc4c3n(C)c2=O)cc1
InChIKey: LCEPJZIWEVEDRX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.39, ALogP 2.91, HBA 6, HBD 0, PSA 53.23, QED 0.56
Compound (SMILES): O=C(OCC(=O)c1ccco1)c1ccc2ncsc2c1
InChIKey: CYRQVRWWJMWVJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.3, ALogP 2.93, HBA 6, HBD 0, PSA 69.4, QED 0.54
Compound (SMILES): CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1
InChIKey: SLBXWXBAVMTEPO-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 321.36, ALogP 1.25, HBA 8, HBD 0, PSA 83.31, QED 0.58
Compound (SMILES): Brc1ccsc1-c1csc(-c2ccncc2)n1
InChIKey: LQGDQFAIJXKUCO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.24, ALogP 4.7, HBA 4, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21
InChIKey: QNMHSMBMGPDUME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.54, ALogP 4.07, HBA 7, HBD 1, PSA 82.33, QED 0.4
Compound (SMILES): CCCn1nc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c2ccccc2c1=O
InChIKey: JJTMJEWQDYBMMO-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 449.29, ALogP 3.61, HBA 7, HBD 1, PSA 103.18, QED 0.58
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1ccccc1
InChIKey: CMAAHZZCXLPNLF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.44, ALogP 1.99, HBA 6, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): O=[N+]([O-])c1c(NCc2ccco2)ccc2nonc12
InChIKey: NUWCYVCWCZBGOO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 260.21, ALogP 2.34, HBA 7, HBD 1, PSA 107.23, QED 0.57
Compound (SMILES): O=C(NCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIKey: FVWPIEKVSWUXRB-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 407.45, ALogP 0.45, HBA 6, HBD 2, PSA 117.95, QED 0.67
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C
InChIKey: PYXLMBZKGJVRMV-BDNXLJGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.6, ALogP 2.92, HBA 7, HBD 1, PSA 108, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccn(-c2ccccc2)n1)c1ccc(Br)cc1
InChIKey: PCUWFOJQVLISFO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.25, ALogP 3.44, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(-c2c(-c3ccco3)noc2-c2ccccc2)cc1F
InChIKey: UTBIIZNCLGBTFG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.37, ALogP 5.58, HBA 5, HBD 0, PSA 65.47, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1O)N(C1CC(=O)N(c3ccccc3)C1=O)CC2
InChIKey: NAMUXVGCWMQULM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.69, HBA 6, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: FUPGQEMJIGUBGO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.27, ALogP 3.21, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CCCCN(C)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: FOPOFFARLBUJAG-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 394.56, ALogP 4.74, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIKey: WFJZFAOVXFVMSL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.46, ALogP 3.14, HBA 7, HBD 1, PSA 90.29, QED 0.68
Compound (SMILES): CCc1ccccc1N=C(S)N(CCN1CCCCCC1)Cc1ccco1
InChIKey: BQTCKWFEMPYHHF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.58, ALogP 5.14, HBA 3, HBD 1, PSA 31.98, QED 0.41
Compound (SMILES): Cc1csc2nc(NC(=O)c3ccccc3)sc(=O)c12
InChIKey: JUVLLUSYCAOUAI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  29800 nM (pChEMBL 4.526000022888184)
Descriptors: MW 302.38, ALogP 3.28, HBA 5, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nc(O)nc3O)C2)cc1
InChIKey: DJHXYJDANYMMNY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.49, ALogP 1.8, HBA 7, HBD 3, PSA 132.72, QED 0.67
Compound (SMILES): C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1
InChIKey: BTMUIAIHNHORNA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.57, ALogP 3.77, HBA 7, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): Cc1cccc(Cn2c(COc3ccc(Cl)cc3)nc3ccccc32)c1
InChIKey: IHVWUXSQAANWSO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.86, ALogP 5.63, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(S)=Nc2cc(C)cc(C)c2)cc1
InChIKey: ILTLGEIFKCASSK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.61, ALogP 5.62, HBA 3, HBD 2, PSA 62.13, QED 0.33
Compound (SMILES): C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SHZGCJCMOBCMKK-MDMQIMBFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 164.16, ALogP -2.19, HBA 5, HBD 4, PSA 90.15, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)C12Cc1ccccc1N1CCN(c3ccccc3)CC12
InChIKey: YIGDWECLHXUZDQ-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 394.47, ALogP 4, HBA 4, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIKey: ZCEJMKGXKXJNSW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 2.34, HBA 6, HBD 1, PSA 89.54, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c(C)c1
InChIKey: JKRSMRLHGTUEHP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.47, ALogP 3.11, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CC(C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCCC1
InChIKey: FRAVPKGKOUNVSD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.42, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1CCCCNC1=O
InChIKey: KGIGQKCLQJAGTK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.74, ALogP 2.13, HBA 2, HBD 3, PSA 70.23, QED 0.78
Compound (SMILES): CCCCN=C(S)N1CCn2cccc2C1c1ccc(F)cc1
InChIKey: LCPLYSKJFSJOKV-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 331.46, ALogP 4.12, HBA 2, HBD 1, PSA 20.53, QED 0.39
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c1C
InChIKey: BOCXAQMOJAWFRQ-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 491.64, ALogP 2.69, HBA 9, HBD 1, PSA 97.52, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)C(=O)NCCCN(C)C)c2cccnc2)CC1
InChIKey: SKXVNCRSOXNOAD-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 468.6, ALogP 1.14, HBA 7, HBD 2, PSA 90.04, QED 0.4
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc3ccccc3c2)c2ccccc21
InChIKey: ZNIBIJIBEXSCNO-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 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): NC(=O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1
InChIKey: UAHKVRSDSTZRQM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.8, ALogP 2.76, HBA 3, HBD 1, PSA 72.63, QED 0.91
Compound (SMILES): CCc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(C)cc1C
InChIKey: DZDJPPGQVJDAGX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.47, ALogP 5.76, HBA 4, HBD 0, PSA 43.1, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)C(NCC(C)(C)CN(C)C)c2ccccc2)c1.O=C(O)C(=O)O
InChIKey: DRINOBSLEYVATG-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 369.51, ALogP 3.55, HBA 4, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: VAMRPHSJMFBISQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.49, ALogP 1.94, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1
InChIKey: SXDLIWXNIBQJFP-CMDGGOBGSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 473.53, ALogP 3.6, HBA 6, HBD 1, PSA 105.65, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2nc(CCc3ccccc3)oc2c1
InChIKey: ABERFQGQEASCTO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.9, ALogP 5.24, HBA 3, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): CCN(CC)CCCC(C)n1c(-c2ccccc2)nc2c(N3CCOCC3)nc(C)nc21
InChIKey: JLLNQGPCINPOPD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.6, ALogP 4.32, HBA 7, HBD 0, PSA 59.31, QED 0.5
Compound (SMILES): O=C(NCc1ccco1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIKey: XVNSOIUCBFUSAF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.53, ALogP 1.74, HBA 8, HBD 1, PSA 135.23, QED 0.47
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)c1
InChIKey: AXMIOSGJYTUHNK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.52, ALogP 3.16, HBA 6, HBD 0, PSA 89.71, QED 0.58
Compound (SMILES): Cc1sc2nc(CN3CCOCC3)nc(N3CCOCC3)c2c1C.O=C(O)C(=O)O
InChIKey: WQBGHYKUUAVUOL-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 348.47, ALogP 1.98, HBA 7, HBD 0, PSA 50.72, QED 0.85
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1
InChIKey: AIZWMEZQJPIOCK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.49, ALogP 4.04, HBA 7, HBD 2, PSA 89.28, QED 0.55
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HEOVVGSRBPVPAL-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 366.38, ALogP 3.7, HBA 6, HBD 0, PSA 102.37, QED 0.49
Compound (SMILES): COc1cc(O)c(C(C)=O)cc1OC
InChIKey: KEQHBVWVKYHDCS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 196.2, ALogP 1.61, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)COc1ccc(C)cc1
InChIKey: NRFRKRXQLASGDG-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 429.48, ALogP 3.94, HBA 6, HBD 1, PSA 82.45, QED 0.5
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: IMPQPQKUDMOZHV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 202.13, ALogP 1.99, HBA 3, HBD 1, PSA 56.91, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)nc1CNC(=O)C(C)Cc1ccccc1
InChIKey: DKBGQNBFTTWCPX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.42, ALogP 3.07, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CC(NC(=O)Cn1ccsc1=N)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: RRBHURUBIRPSFU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.47, ALogP 2.75, HBA 4, HBD 2, PSA 57.88, QED 0.88