lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(CCCCOc2ccc(F)cc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: ZTIDLFHKIZZHHX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.37, ALogP 3.09, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3cc(OC)ccc3OC)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: WFMOZPIDZMMVNP-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 498.54, ALogP 3.83, HBA 8, HBD 1, PSA 96.61, QED 0.37
Compound (SMILES): N=C(NOC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: LQIKKTVLLFKPEX-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 393.15, ALogP 4.49, HBA 4, HBD 3, PSA 87.1, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1.Cl
InChIKey: GUOYGEKWAHTTPF-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 484.64, ALogP 3.75, HBA 5, HBD 0, PSA 39.26, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIKey: KMENEZUZICXKMA-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 333.28, ALogP 2.11, HBA 6, HBD 2, PSA 124.56, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2ccccc2O)CC1
InChIKey: SIMFQBQIMJCDOE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.51, ALogP 3.29, HBA 5, HBD 2, PSA 89.95, QED 0.62
Compound (SMILES): COc1nc(C)ccc1-c1noc(-c2cccnc2)n1
InChIKey: GKETWMURHWJVFR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.28, ALogP 2.51, HBA 6, HBD 0, PSA 73.93, QED 0.73
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H](c3ccc(OC)cc3)[C@@H]([N+](=O)[O-])C3c4ccccc4C=NN32)cc1
InChIKey: FHSJOLPRYSEWQK-MGHPKPITSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.49, ALogP 4.09, HBA 7, HBD 0, PSA 94.27, QED 0.31
Compound (SMILES): COC(=O)CC(NC(=O)c1cccs1)c1ccc(OC)c(OC)c1
InChIKey: BSKHUGUNPZKGLO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.41, ALogP 2.8, HBA 6, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccs1
InChIKey: YOGCILFZGPSEHH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.39, ALogP 3.36, HBA 6, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1C[n+]1ccc2ccccc2c1.[Cl-]
InChIKey: LVEXPZZFTWCLIC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.46, ALogP 5.09, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NNC(=O)c1ccc(Cl)cc1
InChIKey: ASVUBLFTLJVCJU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.72, ALogP 2.51, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cn1nnc(-c2ccccc2C)n1
InChIKey: BZAGYZWIHDHGEN-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 357.4, ALogP 2.14, HBA 8, HBD 1, PSA 99, QED 0.7
Compound (SMILES): CCC(CO)NC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: GOSIGVNANJMKIC-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 351.41, ALogP 2.1, HBA 5, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): Cc1cc(CNCc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)on1
InChIKey: QOBSNVUSCQTINM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.44, ALogP 4.47, HBA 6, HBD 1, PSA 65.11, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2cn3c(n2)SCC3)cc1
InChIKey: UZJXWBBJFNWEDJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 227.29, ALogP 2.53, HBA 4, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)N(Cc1cccnc1)Cc1ccccc1F
InChIKey: JPFPKNAFOUIPEW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 3.18, HBA 4, HBD 0, PSA 62.74, QED 0.63
Compound (SMILES): O=C(NC(=S)Nn1cnnc1)c1ccccc1Br
InChIKey: NJGUXMPZRHAXSC-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 326.18, ALogP 1.3, HBA 5, HBD 2, PSA 71.84, QED 0.81
Compound (SMILES): Cc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCOc2ccccc21
InChIKey: WMWFQFLTURXPEY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.46, ALogP 3.85, HBA 5, HBD 0, PSA 72.64, QED 0.69
Compound (SMILES): CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)Nc3ccccc3Oc3ccccc3)c2)cc1
InChIKey: IXTHYMAGTNCEOB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.5, ALogP 5.87, HBA 6, HBD 1, PSA 90.93, QED 0.25
Compound (SMILES): O=C(NCc1cccnc1)c1ccccc1CCc1ccccc1
InChIKey: QIOOGDZCXIWZMA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.4, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC
InChIKey: NINGSMBCCRCAJD-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 253.26, ALogP -0.89, HBA 7, HBD 2, PSA 93.94, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: NMEGAGRGALCQLO-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 443.5, ALogP 3.94, HBA 5, HBD 1, PSA 71.11, QED 0.66
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: UBVIUOIHXVFSOQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 423.9, ALogP 4.77, HBA 4, HBD 1, PSA 75.44, QED 0.62
Compound (SMILES): NC(=NOC(=O)CCCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: BKBFETIXABNDLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.34, ALogP 2.78, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CN3CCCCC3C)c2c1
InChIKey: UHTXNNDAHQYWPW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.38, ALogP 3.23, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): Nc1nnc(/C=C/c2ccccc2)s1
InChIKey: MFAWSDUTTXHYTR-VOTSOKGWSA-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 203.27, ALogP 2.29, HBA 4, HBD 1, PSA 51.8, QED 0.81
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3nc2O)N2CCOCC2)cc1
InChIKey: ZKNPXNHKYXWLBF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.51, ALogP 2.71, HBA 9, HBD 1, PSA 98.42, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C)CC3
InChIKey: CLFWJTOJPVAQQX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.32, ALogP 2.33, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(c4ccccc4)C3)cc2)CC1
InChIKey: KOWXXCQOYHOMOX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.55, ALogP 3.1, HBA 4, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: DPDLOPIWFGQFOR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.41, ALogP 4.84, HBA 5, HBD 0, PSA 72.16, QED 0.37
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C(C)c1ccccc1
InChIKey: TWXBBNZGNDAXBJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.52, ALogP 5.19, HBA 6, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: DHDVVMIYKAPBOC-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.53, ALogP 4.24, HBA 7, HBD 2, PSA 111.28, QED 0.3
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccon2)CC1
InChIKey: PRZSZMKRCIACBY-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 328.41, ALogP 3.06, HBA 5, HBD 0, PSA 55.57, QED 0.76
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CCc2cnccn2)C1
InChIKey: NVQJBSCTARSHDQ-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 391.39, ALogP 3.55, HBA 4, HBD 0, PSA 63.16, QED 0.73
Compound (SMILES): O=C([O-])CSc1cccc2cccnc12.[Na+]
InChIKey: BAEXGNJDQFRCIC-UHFFFAOYSA-M
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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 219.26, ALogP 2.41, HBA 3, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CCOC(=O)C1(CCOC)CCN(Cc2ccccc2-c2ccco2)CC1
InChIKey: OASJVKVLPSVSCV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.48, ALogP 4.13, HBA 5, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIKey: WRSGAZVHVJMIAC-UHFFFAOYSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.41, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.87
Compound (SMILES): COc1cc2[nH]c(Cl)c([N+](=O)[O-])c2cc1OC
InChIKey: HQNFLEZDRSVJCN-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  24283 nM (pChEMBL 4.614999771118164)
Descriptors: MW 256.64, ALogP 2.75, HBA 4, HBD 1, PSA 77.39, QED 0.68
Compound (SMILES): Cc1cc(C)n(CC(C)NC(=O)c2cc(COc3c(F)cccc3F)on2)n1
InChIKey: RHCRJPGLGXGGGQ-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 390.39, ALogP 3.16, HBA 6, HBD 1, PSA 82.18, QED 0.67
Compound (SMILES): CCOc1ccc(C(S)=NC2CCCCC2)cc1OC
InChIKey: WKRGWEGPOPHHNF-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 293.43, ALogP 4.1, HBA 3, HBD 1, PSA 30.82, QED 0.5
Compound (SMILES): COC(C(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccccc1
InChIKey: BYLIPDSORXIETK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.31, ALogP 3.23, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): OC(CN1CCCCC1)Cn1c2ccccc2c2cc(Br)ccc21
InChIKey: NWNMBTJQRYWWPQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 18970 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.32, ALogP 4.4, HBA 3, HBD 1, PSA 28.4, QED 0.72
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)cc1
InChIKey: IXZNOXYOOPANQN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.53, ALogP 4.83, HBA 7, HBD 1, PSA 90.02, QED 0.31
Compound (SMILES): Cc1cc(C(=O)CNCc2ccco2)c(C)n1-c1ccc(F)cc1
InChIKey: LLEXZMRWPGTEDK-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 326.37, ALogP 3.8, HBA 4, HBD 1, PSA 47.17, QED 0.7
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)Cc4c(C)noc4C)C3)ccc2c1
InChIKey: MGPHMWHBVKRDSW-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 406.48, ALogP 4.12, HBA 5, HBD 0, PSA 72.64, QED 0.6
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)n2c1CCCCC2
InChIKey: PARRCDRRBHQHOX-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 270.34, ALogP 1.88, HBA 4, HBD 2, PSA 72.94, QED 0.5
Compound (SMILES): CC1(C)Cc2nc(O)c(C#N)cc2CS1
InChIKey: OMJFDJDPDHDWIY-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 220.3, ALogP 2.23, HBA 4, HBD 1, PSA 56.91, QED 0.73
Compound (SMILES): CC(C)c1ccc(/C=C(/C#N)c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIKey: HDPUXODXEORBAW-PDGQHHTCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.47, ALogP 4.98, HBA 5, HBD 1, PSA 78.67, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: DXNXFDOTFNJPOQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.4, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O
InChIKey: MBNGFBPVBDVKLQ-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 305.4, ALogP 3.68, HBA 4, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N=Nc1c(O)[nH]c2ccccc12
InChIKey: AZZOYNSJVLQNKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.36, ALogP 4.6, HBA 3, HBD 3, PSA 93.6, QED 0.48
Compound (SMILES): CNc1nc(Nc2ccc(C)c(Cl)c2)nc(N)c1[N+](=O)[O-]
InChIKey: XQQZFOLGPKGQRT-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 308.73, ALogP 2.71, HBA 7, HBD 3, PSA 119, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1
InChIKey: FWTINNJZDBUYSY-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 364.45, ALogP 2.36, HBA 7, HBD 1, PSA 83.36, QED 0.88
Compound (SMILES): Cc1ccccc1NC(=O)Oc1cccc(OC(=O)c2ccccc2)c1
InChIKey: XKXZYDFVRYKEKB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.37, ALogP 4.83, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1ccc(N2CCOCC2)cc1
InChIKey: PZLFYPHHAMZOGU-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 346.81, ALogP 3.19, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COC(=O)c1ccc(CNCC(O)COc2ccc(-c3ccccc3)cc2)cc1
InChIKey: JJFBTKJSIACRIT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 391.47, ALogP 3.67, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): O=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)Nc1ccc(Cl)c(Cl)c1
InChIKey: QDEZDVNUPRLWTD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.41, ALogP 5.1, HBA 6, HBD 1, PSA 60.33, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(OC(=O)Cc2ccccc2)ccc1O
InChIKey: HZTVHRPQCSXXGM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.36, ALogP 3.84, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): O=C(CN1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: JRUUDMWLIAZKPC-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 381.5, ALogP 1.52, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nc(O)c3c(C)c(C)sc3n2)c1
InChIKey: OWYDJXVZAYREKI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.6, ALogP 4.59, HBA 8, HBD 1, PSA 109.69, QED 0.37
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)NC(C)CCc2ccccc2)c1
InChIKey: BUTJTBBLZVVRCF-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 370.45, ALogP 2.57, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(C(C)=O)c(=O)n(C)c1N
InChIKey: ZMINDHZDQBHQJT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.24, ALogP 0.35, HBA 6, HBD 1, PSA 91.39, QED 0.61
Compound (SMILES): CCC(=O)OCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIKey: QEGFCXYSJDBUKD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.28, ALogP 2.1, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): Nc1ncnc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: GLSZFCWQUSHZNG-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 265.36, ALogP 3.48, HBA 3, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): CC(C)c1onc(C(=O)N(C)C2CCCCC2)c1[N+](=O)[O-]
InChIKey: DTQGZOHDRCMNGQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.34, ALogP 3.11, HBA 5, HBD 0, PSA 89.48, QED 0.63
Compound (SMILES): O=C(c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FMRIGRTWZWXEFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.42, ALogP 4.24, HBA 6, HBD 0, PSA 64.38, QED 0.28
Compound (SMILES): Cc1cc(C)cc(NC(=NO)c2cccc([N+](=O)[O-])c2)c1
InChIKey: NKPUVZWTGDOJTD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.3, ALogP 3.46, HBA 4, HBD 2, PSA 87.76, QED 0.3
Compound (SMILES): Cc1cc(C(F)(F)F)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1
InChIKey: MSDKABSMDASZQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.26, ALogP 3.77, HBA 5, HBD 1, PSA 74.88, QED 0.73
Compound (SMILES): CCC(C(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F
InChIKey: LLXYKXULVJYLME-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.19, ALogP 2.94, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIKey: CZZQODMVFFVTMN-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 275.78, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccc(OCCCCNC2CCCCC2)c(C)c1.O=C(O)C(=O)O
InChIKey: PRPYLANQFJFMAG-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 275.44, ALogP 4.38, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCc2ccc(C)o2)c1
InChIKey: WYIMMAALTFIADT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 257.33, ALogP 3.78, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): COC(=O)c1cccc(Cn2nnc3ccccc3c2=O)c1
InChIKey: LMVXBYXBFZYUCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 78760 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.3, ALogP 1.63, HBA 6, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIKey: HAVZNNMYKJKCPM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 353.81, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(C(S)=NCC2CCCO2)CC1
InChIKey: TYVQSRDMPQAOMK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.5, ALogP 1.6, HBA 4, HBD 1, PSA 62.21, QED 0.48
Compound (SMILES): CCCC(=O)N(CCN1CCOCC1)c1nc2cc(C)c(C)cc2s1.Cl
InChIKey: PEIJCHVWUYYDAW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.51, ALogP 3.38, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): N#CCCC12CCCCC1=Nc1ccccc12
InChIKey: DGDHJLWUOXGJCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 224.31, ALogP 3.89, HBA 2, HBD 0, PSA 36.15, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)CN=C(S)N(Cc2ccccc2)Cc2ccccc2F)c1
InChIKey: MIUSZTONEZYYBT-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 451.57, ALogP 4.44, HBA 3, HBD 2, PSA 53.93, QED 0.29
Compound (SMILES): Cc1ccc(-n2nccc2-c2nn(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1
InChIKey: IWWBSVRQHVNTEC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.39, ALogP 3.11, HBA 7, HBD 0, PSA 74.71, QED 0.5
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1
InChIKey: JOINBOWICHGWPZ-WOJGMQOQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.53, ALogP 4.23, HBA 7, HBD 2, PSA 112.78, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)Nc2ccccc2N=C1CC
InChIKey: VPFVTZWTZBPLLF-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 496.59, ALogP 3.58, HBA 7, HBD 2, PSA 117.17, QED 0.57
Compound (SMILES): O=C(NNc1ncnc2c1cnn2-c1cccc(Cl)c1)c1ccco1
InChIKey: FJQNATLNKMHOOA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.76, ALogP 2.82, HBA 7, HBD 2, PSA 97.87, QED 0.55
Compound (SMILES): CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1
InChIKey: XPOOSJNLSWFSSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.59, ALogP 4.11, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC1CCCCN1c1ccc(N)cc1C(N)=O
InChIKey: ATQZVNGWOGNJEU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 233.31, ALogP 1.75, HBA 3, HBD 2, PSA 72.35, QED 0.76
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)o1
InChIKey: QLYYBGQYQIWCTK-MDWZMJQESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 344.75, ALogP 2.9, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(-c3sc4nc(C)cc(C)c4c3N)nc2c1
InChIKey: LHXJRPUBIGMCAJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 20980 nM (pChEMBL 4.679999828338623)
Descriptors: MW 308.41, ALogP 4.35, HBA 4, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): S=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccco1
InChIKey: YLEODZHYXNQSEA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.23, ALogP 3.75, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): CC1CCCC(C)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: ZEBBNOORNYBZGZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.47, ALogP 3.47, HBA 4, HBD 0, PSA 71.52, QED 0.65