lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: NNJFYVRULQCYBW-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 328.41, ALogP 2.96, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: PMICNKBWQJSMMB-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 286.33, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): O=C(COC(=O)c1ccccn1)NC1CCCCC1
InChIKey: CSKABBOWDCCUQH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.31, ALogP 1.69, HBA 4, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)c(C)c1
InChIKey: URBKKRMPANXZPR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 307.36, ALogP 2.6, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCc1ccccc1
InChIKey: LUBPCAUPVJVXCZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 345.4, ALogP 2.61, HBA 4, HBD 1, PSA 55.51, QED 0.6
Compound (SMILES): CC1SC(c2cccc(Cl)c2)NC1=O
InChIKey: DSDPWHIBVHAATJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.72, ALogP 2.59, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCOc1ccc(N2C(=O)CN(C)C2=S)cc1
InChIKey: LWLFTVHSNXBWRZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.32, ALogP 1.65, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CCc2ccc(C)o2)no1
InChIKey: JQDYWQASCNGTQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.25, ALogP 2.46, HBA 4, HBD 1, PSA 68.27, QED 0.88
Compound (SMILES): Nc1[nH]nc2cccc(Cl)c12
InChIKey: QPLXQNVPEHUPTR-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 167.6, ALogP 1.8, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccccc3)n2)cc1OC
InChIKey: IUKORXLQAZEIJE-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 499.6, ALogP 5.41, HBA 9, HBD 0, PSA 88.09, QED 0.24
Compound (SMILES): N#C/C(=C\Nc1ccc(Cl)cn1)S(=O)(=O)c1ccccn1
InChIKey: QXPSTQCHOYMNEY-PKNBQFBNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.76, ALogP 2.38, HBA 6, HBD 1, PSA 95.74, QED 0.87
Compound (SMILES): O=C(CSc1nnnn1Cc1ccccc1)Nc1ccccc1
InChIKey: BMNVEPMVEMIBQK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.4, ALogP 2.45, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: UURAUHCOJAIIRQ-OTIUGTKVSA-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 493.75, ALogP 4.97, HBA 6, HBD 1, PSA 66.84, QED 0.28
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nc(-c2ccccc2)cs1
InChIKey: AJQDNJWSLZSBDM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.51, ALogP 4.88, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): Cc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: LGSLGFVEYSYLRU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 241.32, ALogP 4.4, HBA 3, HBD 0, PSA 22.12, QED 0.66
Compound (SMILES): COCCNc1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: WMJHKMDKXMYMSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.34, ALogP 4.37, HBA 4, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(OC)cc2)c1N
InChIKey: LXMWOFUMIWOJQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.27, ALogP 1.03, HBA 7, HBD 1, PSA 92.26, QED 0.83
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OC[C@@H](O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: GKJZEKSHCJELPL-HNNXBMFYSA-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 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): O=C(c1cccs1)N(CCO)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: YHJAMDRJSXOHPX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 2.41, HBA 7, HBD 2, PSA 92.12, QED 0.7
Compound (SMILES): Cc1ccccc1-n1nnnc1SCC(N)=O
InChIKey: AFECKXLBVQWAEB-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 249.3, ALogP 0.55, HBA 6, HBD 1, PSA 86.69, QED 0.8
Compound (SMILES): COCCN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: AXKQWQATKJGEJG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 537.6, ALogP 1.93, HBA 10, HBD 2, PSA 149.61, QED 0.28
Compound (SMILES): O=C(O)C1CC(O)CN1c1nc(Cl)ccc1[N+](=O)[O-]
InChIKey: OKJUDFAWKRSCKE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.66, ALogP 0.67, HBA 6, HBD 2, PSA 116.8, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C)C2=O)cc1
InChIKey: QOCUWGVHOSYUKK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.31, ALogP 0.71, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): Cc1sc2nc(-c3ccco3)oc(=O)c2c1C
InChIKey: FIXJBNHERODWGA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.28, ALogP 3.13, HBA 5, HBD 0, PSA 56.24, QED 0.66
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: UZYXSTSOXAKNDU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 296.33, ALogP 2, HBA 8, HBD 1, PSA 112.01, QED 0.39
Compound (SMILES): C=CCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21
InChIKey: KYKZEHUYRVIBEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 2.82, HBA 4, HBD 2, PSA 71.33, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1
InChIKey: XVLIGUADTDPKLD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.6, ALogP 2.75, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)C(S)=Nc3ccccc3)cc2c1
InChIKey: SCYXZQLHMNSIBX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.57, ALogP 5.63, HBA 5, HBD 2, PSA 57.95, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H]([C@@H]1C[C@@H]3C=C[C@H]1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-FJBRNLEUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NBYNVBRXIUUSIG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.33, ALogP 4.28, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCc2ccccc2C1
InChIKey: WMFJSKHHIFCGEM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 574.03 nM (pChEMBL 6.239999771118164)
Descriptors: MW 276.38, ALogP 4.03, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): Cc1ccc2c(c1C)NC(=O)CC(c1ccccc1O)=N2
InChIKey: FCXQLOZOVDMZHS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.33, ALogP 3.47, HBA 3, HBD 2, PSA 61.69, QED 0.84
Compound (SMILES): Cc1ccc(Nc2nnc(SCC3CCCCO3)s2)cc1
InChIKey: PGOLDYUZTIUVRM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.47, ALogP 4.25, HBA 6, HBD 1, PSA 47.04, QED 0.83
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSC(C)C)cc1
InChIKey: XIJWPRKMKKQMTP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.35, ALogP 2.97, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Oc1ccc(N=Nc2ccccc2C(F)(F)F)c2cccnc12
InChIKey: GCNPQACYJBNCKQ-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1897 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.27, ALogP 5.37, HBA 4, HBD 1, PSA 57.84, QED 0.65
Compound (SMILES): CC(=O)NC(=S)NNC(=O)CCc1ccccc1
InChIKey: XDNVLPKBBGRUFK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.34, ALogP 0.66, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: ADCAQECOUAFURN-KPKJPENVSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 9709 nM (pChEMBL 5.010000228881836)
Descriptors: MW 456.55, ALogP 3.62, HBA 6, HBD 3, PSA 113.33, QED 0.38
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N(C)C2CCN(C)CC2)c2ccccc21
InChIKey: GTYGKYOJKANPBZ-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 412.53, ALogP 2.25, HBA 5, HBD 0, PSA 65.86, QED 0.52
Compound (SMILES): CN1CCN(N=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)CC1
InChIKey: OKGUNDQFLCERDN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.3, ALogP 0.5, HBA 6, HBD 1, PSA 91.08, QED 0.63
Compound (SMILES): Cc1ccccc1-c1nnc(S)n1C
InChIKey: FRSXXJAMKPUGFF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 205.29, ALogP 2.08, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCCOc1ccc(Cc2c(Cl)nc(SC)nc2N(C)C)cc1
InChIKey: FJGJMPKHRVYXRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.9, ALogP 4.3, HBA 5, HBD 0, PSA 38.25, QED 0.42
Compound (SMILES): Brc1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIKey: MKVKGSSEWRYVEF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.31, ALogP 2.3, HBA 7, HBD 0, PSA 64.61, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: DZHPHOFITPYPMO-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 265.32, ALogP 3.07, HBA 4, HBD 1, PSA 49.25, QED 0.77
Compound (SMILES): CC1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: UPQDTYLDHWYFLW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.45, ALogP 5.41, HBA 5, HBD 1, PSA 84.4, QED 0.49
Compound (SMILES): Nc1ccccc1N1CCOCC1
InChIKey: QKWLVAYDAHQMLG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 178.23, ALogP 1.11, HBA 3, HBD 1, PSA 38.49, QED 0.65
Compound (SMILES): Cc1cccc(N2CCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c1
InChIKey: KFPYSPCBERSJHI-YRNVUSSQSA-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 413.48, ALogP 3.07, HBA 7, HBD 0, PSA 65.06, QED 0.52
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(-c2cn3ccccc3n2)c1
InChIKey: SYMDGFPOQUNZIR-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 327.39, ALogP 4.56, HBA 3, HBD 1, PSA 46.4, QED 0.6
Compound (SMILES): O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCCCC1
InChIKey: PDSOSTLCJMOZQJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.75, ALogP 3.62, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): Cc1cc(C)c(S(C)(=O)=O)c(NN)n1
InChIKey: GONHSURXNCWEMF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 215.28, ALogP 0.39, HBA 5, HBD 2, PSA 85.08, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC
InChIKey: KCEMYSVFROXCSP-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 490.97, ALogP 4.2, HBA 6, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NC3CCCCNC3=O)C2=O)cc1
InChIKey: XOOGBNBOJXIBTL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.4, ALogP 0.98, HBA 5, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): Cc1cc(C)c(OCC(=O)N(Cc2ccco2)Cc2ccco2)c(C)c1
InChIKey: ZJRBLMHLBCKRTP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.42, ALogP 4.41, HBA 4, HBD 0, PSA 55.82, QED 0.63
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)C(C)C)s2)cc1
InChIKey: XQOVWFZQZQFWKN-RMKNXTFCSA-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 303.39, ALogP 3.31, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O
InChIKey: BDNGTVAEQPAXRK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 489.58, ALogP 4.42, HBA 7, HBD 2, PSA 127.22, QED 0.36
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCc3ccc4c(c3)OCO4)[n+]2[O-])cc1
InChIKey: ZFCKGGZZVGDQEZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 385.34, ALogP 1.76, HBA 9, HBD 1, PSA 127.62, QED 0.29
Compound (SMILES): O=C(O)c1cc(NN=C2c3ccccc3-c3ccccc32)ccc1Cl
InChIKey: LCAXZJLXVNDILI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.79, ALogP 4.88, HBA 3, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): Cc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1
InChIKey: LNTRXVQPDZRSAH-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 306.15, ALogP 4.41, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C
InChIKey: ZITWEKFFTFKPCB-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 357.48, ALogP 3.61, HBA 6, HBD 0, PSA 67.91, QED 0.56
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1
InChIKey: OLIWGVHRZQSKRZ-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 396.53, ALogP 3.51, HBA 4, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)sc2c2ccccc21
InChIKey: PLDXWUNLBPMCAB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.53, ALogP 4.23, HBA 6, HBD 1, PSA 69.56, QED 0.47
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CC(C)OC(C)C1
InChIKey: NOQMFKKBBCLGAE-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 373.45, ALogP 2.78, HBA 5, HBD 2, PSA 83.66, QED 0.76
Compound (SMILES): CC1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIKey: ABSNQHHXHGUWOE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.5, ALogP 5.63, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): CSc1ccccc1NC(=O)c1ccc(Br)s1
InChIKey: KSOFDXSGHKZFFC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.26, ALogP 4.48, HBA 3, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1cc(CN2CCCN(C)CC2)cc([N+](=O)[O-])c1O
InChIKey: ULYUWBYPEDDMBQ-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 295.34, ALogP 1.45, HBA 6, HBD 1, PSA 79.08, QED 0.67
Compound (SMILES): O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIKey: VMPMUWDMXTUNEJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.55, ALogP 0.98, HBA 7, HBD 2, PSA 104.81, QED 0.67
Compound (SMILES): COc1cc(-c2noc(C)c2/C=C/c2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIKey: WTKLRQDJERCDCR-JXMROGBWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.41, ALogP 4.54, HBA 6, HBD 1, PSA 91.02, QED 0.63
Compound (SMILES): COC(=O)N1CCC2(CCCN(C(=O)Nc3cccc(F)c3)C2)CC1
InChIKey: LOMKILAQFKRSPD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 3.3, HBA 3, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)c1
InChIKey: NLWVXNVTEUIXIJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.53, ALogP 3.93, HBA 5, HBD 1, PSA 59.39, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)NCCO)cc1
InChIKey: OIBXVOKCKMOYFK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.3, ALogP 0.52, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1
InChIKey: SJJFLSWFIMEFGF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.38, ALogP 2.22, HBA 6, HBD 0, PSA 72.39, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1
InChIKey: QJJCDJGGXMIKHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.59, ALogP 3.41, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): C=CCNC(=S)N(C1CCCCC1)C1CCCCC1
InChIKey: IQKWPRZGBRIJPA-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 280.48, ALogP 4.01, HBA 1, HBD 1, PSA 15.27, QED 0.62
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)S2)cc1Cl
InChIKey: CTSGMXFJPLDAQL-CHHVJCJISA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.82, ALogP 4.34, HBA 6, HBD 2, PSA 104.83, QED 0.46
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)sc2c1CCCC2
InChIKey: MENGVEAWERWADX-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 454.55, ALogP 3.98, HBA 6, HBD 2, PSA 97.64, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: VTLMFXPYCLVBNY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1
InChIKey: UDBOPXKFAIRNQR-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 289.29, ALogP 1.29, HBA 4, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: JDZOTSLZMQDFLG-BTJKTKAUSA-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 277.5, ALogP 5.3, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N=C(N)NCCc2ccc(OC)c(OC)c2)cc1C
InChIKey: LEBLRNIVUVGVMS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 1.86, HBA 5, HBD 2, PSA 112.24, QED 0.51
Compound (SMILES): O=CNc1ccccc1Oc1ccccc1
InChIKey: VHUKJKINNIUBPM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.24, ALogP 3.05, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIKey: ZEIFHCGNFZTIQI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.55, ALogP 4.95, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): O=C1C=CC(=O)C(/C(=C/NCc2ccccc2)[N+](=O)[O-])=C1
InChIKey: WFVASBKHAATHJM-UVTDQMKNSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 284.27, ALogP 1.53, HBA 5, HBD 1, PSA 89.31, QED 0.5
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O
InChIKey: AIBBCJCJYJCPFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 516.62, ALogP 4.09, HBA 7, HBD 1, PSA 79.8, QED 0.39
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)C(=O)c2ccccc21
InChIKey: SPHZCDKPHYBGQR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.82, ALogP 3.25, HBA 6, HBD 0, PSA 83.76, QED 0.58
Compound (SMILES): CSC1CCCCC1(O)CSc1nc2c(cc1C#N)CCCC2
InChIKey: SNDMFDJNRHSDPA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.54, ALogP 3.96, HBA 5, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): CN1CCN(C(=O)CCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)CC1
InChIKey: LTSQSTMEVNPZQL-NTCAYCPXSA-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 393.9, ALogP 2.54, HBA 5, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(Br)ccc21
InChIKey: ZPGYVGPARXLFPG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.12, ALogP 2.48, HBA 3, HBD 1, PSA 59.3, QED 0.93
Compound (SMILES): Cn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21
InChIKey: YJNMRRIUBSOZGO-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 322.36, ALogP 2.22, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: DVHOJVOYQWPNEA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.32, ALogP 3.63, HBA 5, HBD 1, PSA 73.59, QED 0.8
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1C
InChIKey: OMURAXYDPUTRME-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 385.83, ALogP 3.96, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): C=CCC1C=C(C)CC(CC=C)N1
InChIKey: BDKVHGIIDKMPBK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 177.29, ALogP 2.82, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): O=C(N=Nc1c(O)n(C2OC(=O)c3ccccc32)c2ccccc12)c1ccco1
InChIKey: DMFOUMKRDVWWBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.35, ALogP 4.58, HBA 7, HBD 1, PSA 106.39, QED 0.41