lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIKey: YAAHXYHUHPYNSJ-DHZHZOJOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.5, ALogP 3.14, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cn3ccc([N+](=O)[O-])n3)cc2)C(O)(C(F)(F)F)C1
InChIKey: WVOQCXCZFRRWRS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.31, ALogP 2.31, HBA 7, HBD 1, PSA 113.86, QED 0.63
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCCSc2ccc(Cl)cc2)c1
InChIKey: QDZYWFQEOAHJRB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.94, ALogP 5.45, HBA 2, HBD 2, PSA 24.39, QED 0.25
Compound (SMILES): CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OC
InChIKey: NPNCEYPLLSDNDA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.44, ALogP 4.35, HBA 6, HBD 0, PSA 81.87, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCn2nc(-c3ccccc3)ccc2=O)CC1
InChIKey: ZLYLLHDNEMILCJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.44, ALogP 1.6, HBA 6, HBD 0, PSA 84.74, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc(C)nc3sc(C)c(C)c23)cc1
InChIKey: GXWDAOSCABYVMR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.53, ALogP 4.31, HBA 6, HBD 2, PSA 83.98, QED 0.49
Compound (SMILES): CCOc1ccc(NC(c2ccccc2)P(=O)(OC)OC)cc1
InChIKey: WDOZYHBHNBHCQY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.34, ALogP 4.68, HBA 5, HBD 1, PSA 56.79, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(C)CC2)c1.O=C(O)C(=O)O
InChIKey: PIXOKBXYQCZLMA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.53, ALogP 1.21, HBA 5, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): CN1CCCN(C(=O)c2ccc(Br)cc2)CC1
InChIKey: RSTLHVQLTREDLE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.2, ALogP 2.23, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN(C)c1ccnc(SCc2ccccc2Cl)c1C#N
InChIKey: NUHVXLHZDLUZRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.82, ALogP 3.96, HBA 4, HBD 0, PSA 39.92, QED 0.8
Compound (SMILES): Fc1cccc(CNc2ncnc3ccc(-c4cccc(Cl)c4)cc23)c1
InChIKey: NJHDBYIEZFDQOE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.82, ALogP 5.7, HBA 3, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccccc3Br)C2=O)c1
InChIKey: YHBURLVXPOKIJS-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 504.29, ALogP 1.59, HBA 8, HBD 2, PSA 131.11, QED 0.34
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(S)=NC2CCCCC2)c1
InChIKey: CHKQHKZROSIDHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.43, ALogP 3.3, HBA 4, HBD 2, PSA 59.92, QED 0.5
Compound (SMILES): O=C(O)/C=C/C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: MHUPELJVPONAMK-OWOJBTEDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.69, ALogP 1.92, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZNMBGKWPWVNXHV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 439.45, ALogP 3.64, HBA 6, HBD 2, PSA 135.48, QED 0.44
Compound (SMILES): CCN(CC)CCCNC(=O)Cc1csc2nc(-c3ccc(Cl)cc3)cn12
InChIKey: CCVPAEANYWFYKP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.97, ALogP 4.11, HBA 5, HBD 1, PSA 49.64, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2Cl)cc1
InChIKey: PFKHLXGGIWJUPL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.79, ALogP 4.89, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: KCGMIJAMMIIVFQ-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 421.89, ALogP 3.91, HBA 6, HBD 0, PSA 66.88, QED 0.5
Compound (SMILES): COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1cccc(C(F)(F)F)c1)C(C)C
InChIKey: PBDIAJYRAMOINO-SESVDKBCSA-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 495.45, ALogP 4.32, HBA 7, HBD 1, PSA 100.16, QED 0.6
Compound (SMILES): O=C(COCc1cc(-c2cccs2)on1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: JXMAELSAXQIQLF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.81, ALogP 5.23, HBA 5, HBD 1, PSA 64.36, QED 0.6
Compound (SMILES): CCOc1ccc2nnnn2n1
InChIKey: XPDAGHFZEOAXTG-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 165.16, ALogP -0.08, HBA 6, HBD 0, PSA 65.2, QED 0.62
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2n1
InChIKey: KQJVKZMEHGKCLC-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 401.92, ALogP 3.71, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CC(C)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)[nH]n1
InChIKey: YYAQVDQHWXBSIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.74, ALogP 3.9, HBA 4, HBD 1, PSA 67.6, QED 0.79
Compound (SMILES): CC(C)n1c(=S)[nH]c2ccccc2c1=O
InChIKey: NMKBNUTUGMKWQF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 220.3, ALogP 2.64, HBA 3, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): COCCn1nnnc1C(c1ccccc1OC)N1CCN(C(=O)c2ccco2)CC1
InChIKey: SXUFGCMARCIIBQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.48, ALogP 1.47, HBA 9, HBD 0, PSA 98.75, QED 0.53
Compound (SMILES): CC(C)N(c1nnc(N)s1)C(C)C
InChIKey: NMKUIHQPXZUGIB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 200.31, ALogP 1.74, HBA 5, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): COC(=O)c1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c2ccccc2c1=O
InChIKey: XPIQKFLNXWGFJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.41, ALogP 4.06, HBA 5, HBD 2, PSA 88.26, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(C)cc3)n2)cc1
InChIKey: SWXHZDBAGUMSCZ-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 393.47, ALogP 4.24, HBA 8, HBD 0, PSA 78.86, QED 0.45
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(C)nc(C)n2)CC1
InChIKey: GMHCHQZOZYBOEZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.53, ALogP 3.9, HBA 5, HBD 0, PSA 72.39, QED 0.65
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nccs2)c1C
InChIKey: KXDNYKMTHVWHLH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.33, ALogP 2.78, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN(CC)CC)ccc3o2)cc1
InChIKey: XKVSASJQGCZUIK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.57, ALogP 4.06, HBA 6, HBD 2, PSA 90.71, QED 0.46
Compound (SMILES): CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIKey: GEUQHFHLRHDTPU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 2.66, HBA 7, HBD 0, PSA 84.66, QED 0.72
Compound (SMILES): CCC(CC)C(=O)NCCN1CCN(C(=O)C(CC)CC)CC1
InChIKey: WOFLPTXMZYCRDP-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.5, ALogP 2.12, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cn1nnc(NCc2cc(Br)ccc2OCc2cccs2)n1
InChIKey: IZWVDHGCGZJNQW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.27, ALogP 3.23, HBA 7, HBD 1, PSA 64.86, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3c(C)cc(C)cc3C)c2=O)cc1
InChIKey: DLDWDQBXOLMAQY-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.64, ALogP 4.93, HBA 5, HBD 1, PSA 73.1, QED 0.33
Compound (SMILES): C=CCn1c(N)c(C(=O)Nc2ccc(C)cc2)sc1=S
InChIKey: QQXHSPHUXNQPMV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.43, ALogP 3.61, HBA 5, HBD 2, PSA 60.05, QED 0.67
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIKey: VJVYICBBZIOBCE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.46, ALogP 2.36, HBA 8, HBD 1, PSA 99.25, QED 0.43
Compound (SMILES): Cn1c(C(C#N)C(=O)c2ccco2)nc2ccccc21
InChIKey: MSCSNIHWQWHBID-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 265.27, ALogP 2.66, HBA 5, HBD 0, PSA 71.82, QED 0.68
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIKey: XADWUHQDBMVLOM-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 397.9, ALogP 5.47, HBA 3, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): CCCCc1oc2c(c(=O)c1C)C(=O)CC(c1ccccc1)C2
InChIKey: LZZDOJDUUQQOKA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.39, ALogP 4.2, HBA 3, HBD 0, PSA 47.28, QED 0.85
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)NCc1ccco1
InChIKey: OQIOIAYOFQOOGE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.46, ALogP 4.3, HBA 5, HBD 1, PSA 72.43, QED 0.52
Compound (SMILES): CNc1oc(-c2ccccc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1
InChIKey: WUWDUFLAAPSZLL-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 408.83, ALogP 4.68, HBA 4, HBD 1, PSA 55.13, QED 0.49
Compound (SMILES): CC(=O)O.CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)[C@@H](N)C[C@@]4(C)[C@H]3CC[C@@]12C
InChIKey: DBWJFDIGSQSORL-QVAUXJECSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.55, ALogP 4.84, HBA 3, HBD 1, PSA 52.32, QED 0.57
Compound (SMILES): CSc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: IZLTVXWCIUSWOT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.39, ALogP 3.17, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): COc1ccc(Nc2nc(C)c3ccccc3n2)cc1
InChIKey: CPERCONGEUKPEK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.32, ALogP 3.69, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JYLJULSIFMBCJA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.32, ALogP 1.67, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): Cc1c(C(=O)NCc2ccccn2)sc2nc(-c3ccccc3)cn12
InChIKey: UGXJZMZDLSJAQD-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 348.43, ALogP 3.7, HBA 5, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1
InChIKey: JGZQMEPFCLXYBU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.36, ALogP 4.22, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1
InChIKey: MYSIBLUCWQTYKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.42, ALogP 3.27, HBA 5, HBD 2, PSA 87.04, QED 0.66
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C(O)c1ccccn1
InChIKey: URNAXILXPISJJH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.31, ALogP 3.09, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C(O)COc1ccccc1C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2ON1c1ccccc1
InChIKey: LJPHILJUFXPTNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.43, ALogP 3.34, HBA 6, HBD 1, PSA 96.38, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: QHXSEXOBFXFMCB-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 429.5, ALogP 2.26, HBA 6, HBD 1, PSA 101.62, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CC1
InChIKey: WXASHFIXFQJQBP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.49, ALogP 2.73, HBA 6, HBD 1, PSA 88.08, QED 0.83
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3C)c2C)N=C1C
InChIKey: OMMWYDMFRPIBCS-GZTJUZNOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.42, ALogP 4.2, HBA 5, HBD 1, PSA 63.82, QED 0.84
Compound (SMILES): Cc1cccc(OCC(=O)N2CCC(c3ccccc3)C2)c1
InChIKey: UHRXJDWLJDDVCZ-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 295.38, ALogP 3.39, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): Cc1cccc2c1cnn2C(=O)Nc1cc(F)ccc1F
InChIKey: PJHREIDFLHBCGR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 287.27, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCCSc1nc2ccccc2o1
InChIKey: YIGXLOXFEAYUIR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.32, ALogP 2.9, HBA 8, HBD 1, PSA 98.71, QED 0.28
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)C(c3cnc(N4CCCCC4)s3)=C(Cl)C2=O)CC1
InChIKey: QQGLTHUNTQAGSK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.38, ALogP 2.93, HBA 7, HBD 0, PSA 56.75, QED 0.67
Compound (SMILES): COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)nc(O)c2cc1OC
InChIKey: SQFXMWLUFDMDIG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 472.57, ALogP 2.48, HBA 8, HBD 1, PSA 105.09, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nnnn2-c2ccccc2)n1
InChIKey: BEHAEYNTXBLZFA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.46, ALogP 2.77, HBA 10, HBD 2, PSA 120.32, QED 0.48
Compound (SMILES): Cc1cc(/C=C2/NC(=S)NC2=O)c(C)n1-c1cccnc1
InChIKey: ZDCUOFZHNVJESK-NTUHNPAUSA-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 298.37, ALogP 1.83, HBA 4, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2cc(OC)ccc2Br)n(C)c(=O)n3C)CC1
InChIKey: RQXLPMCIASJDBU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 545.43, ALogP 3.68, HBA 8, HBD 1, PSA 94.8, QED 0.48
Compound (SMILES): Cl.Oc1ccc(CN2CCCCC2)nc1-c1ccccc1
InChIKey: FRWIGVXMCYCXIH-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 268.36, ALogP 3.44, HBA 3, HBD 1, PSA 36.36, QED 0.93
Compound (SMILES): CC1CC(C)(C)N=C(S)O1
InChIKey: JYHGFCBHXIDYOU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 159.25, ALogP 1.86, HBA 2, HBD 1, PSA 21.59, QED 0.54
Compound (SMILES): COc1ccc(-n2nnc(-c3nsc(NC(=O)c4cccc(C)c4)n3)c2C)cc1OC
InChIKey: USHYGWPWSMPUSB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.5, ALogP 3.67, HBA 9, HBD 1, PSA 104.05, QED 0.49
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cnccn1
InChIKey: HGJYPHBDCSFEKL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CC(NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1cccc(Cl)c1
InChIKey: CFIIGTSHGQJHCG-VAWYXSNFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.89, ALogP 5.22, HBA 4, HBD 1, PSA 60.06, QED 0.45
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2
InChIKey: OFKWOLSWEOQAED-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.46, ALogP 3.6, HBA 6, HBD 1, PSA 84.24, QED 0.81
Compound (SMILES): COc1cc(OC)nc(Nc2nc(C)c(C(C)=O)s2)n1
InChIKey: OZQAWXKJDZCJBQ-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 294.34, ALogP 2.2, HBA 8, HBD 1, PSA 86.23, QED 0.85
Compound (SMILES): CC1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1
InChIKey: KKVIWJQOVHQMHK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 343.45, ALogP 3.64, HBA 4, HBD 2, PSA 57.51, QED 0.83
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)CC2CCCO2)c1
InChIKey: MJTKHUHGDKVJRD-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 387.91, ALogP 4.54, HBA 3, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: GOGRBOYSPOJTOY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 489.55, ALogP 5.22, HBA 7, HBD 2, PSA 94.7, QED 0.33
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-MUCKBVKJSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): O=C(Cn1nc(C(F)F)cc1C(F)F)NN=C(S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: MXPBDTXRKYPBGL-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 420.35, ALogP 3.1, HBA 6, HBD 3, PSA 114.45, QED 0.16
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\NN3CCCCCC3)C2=O)cc1C
InChIKey: KAYQSXYGHFSTDZ-FOWTUZBSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.43, ALogP 2.15, HBA 5, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1F
InChIKey: LJWCCAIIWMCVFI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.35, ALogP 3.04, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): COc1ccc(C(c2nnnn2C2CCCC2)N2CCC(C)CC2)c(OC)c1
InChIKey: HESAYFLMAHLMGI-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 385.51, ALogP 3.63, HBA 7, HBD 0, PSA 65.3, QED 0.76
Compound (SMILES): O=C1C=C(N2CCOCC2)C2(CCCCC2)O1
InChIKey: TYFFWDCPYONLCC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.3, ALogP 1.46, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: HKWNCYKBLBCUHP-BQYQJAHWSA-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 359.27, ALogP 5.38, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): O=C(O)CSCC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: LCPZJWYOAFAOBO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.61, ALogP 5.83, HBA 5, HBD 1, PSA 70.5, QED 0.33
Compound (SMILES): CC(=O)OCCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-]
InChIKey: QLVNLVGPQMNKFW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.39, ALogP 3.38, HBA 10, HBD 1, PSA 133.53, QED 0.19
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)NC(C)CCc3ccccc3)C2=O)cc1
InChIKey: YKWPQAFIYPOHOY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.5, ALogP 3.37, HBA 2, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CCN1CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: CKUSPLSYWDGTQZ-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 299.35, ALogP 2.34, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): COC(=O)C(C)Oc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIKey: SXBMQWSOGAWBQE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.4, ALogP 3.81, HBA 6, HBD 0, PSA 61.31, QED 0.66
Compound (SMILES): C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: YBWXYRXUDPKOHU-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 430.56, ALogP 5.24, HBA 8, HBD 2, PSA 85.37, QED 0.45
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)c1cccs1
InChIKey: RNUVLOMZPUVHCA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.39, ALogP 4, HBA 5, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: MOCJIIHPIBBYMI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.92, ALogP 4.57, HBA 6, HBD 2, PSA 135.48, QED 0.21
Compound (SMILES): CN(CC(=O)ONC(=N)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XHBUNPGCMUVOLL-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 442.45, ALogP 2.44, HBA 7, HBD 2, PSA 142.7, QED 0.26
Compound (SMILES): Cc1cc(C)c(-c2cc(C)nc3ncnn23)c(C)c1
InChIKey: HRZWFUSBIRRZMV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.32, ALogP 3.02, HBA 4, HBD 0, PSA 43.08, QED 0.67