lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CCC(=O)NCc4ccc(F)cc4)c(C)n3n2)c(OC)c1
InChIKey: NHXYCYDSNMXURX-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 462.53, ALogP 4.42, HBA 6, HBD 1, PSA 77.75, QED 0.42
Compound (SMILES): COC(=O)C1=NNCC12CC(=O)N(c1ccc(Br)cc1)C2=O
InChIKey: HTIGSSGSZAXRQE-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.17, ALogP 0.83, HBA 6, HBD 1, PSA 88.07, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]nc3ccccc23)c1
InChIKey: ORAJFODOPSGMMO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.31, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Oc1ncc(NCCc2ccccc2)c(O)n1
InChIKey: YTAWLGVMCALKQG-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 231.25, ALogP 1.54, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): CC(C)(C)c1cc2cccnc2n1Cc1cccc(F)c1
InChIKey: RMJNSCFBABJAKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.36, ALogP 4.52, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2
InChIKey: VVBYKTPVKNNWLX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.81, ALogP 2.69, HBA 5, HBD 1, PSA 90.06, QED 0.66
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: FOJACBZUNUMTAY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.5, ALogP 2.95, HBA 6, HBD 0, PSA 96.86, QED 0.62
Compound (SMILES): C#CCOC(=O)c1csc2nnsc12
InChIKey: BOLOBODMIIMYEG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 224.27, ALogP 1.54, HBA 6, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: DRURQEURDWWXKK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4cccc(Cl)c4)CC3)n2)c1
InChIKey: BXJYYWCZOQPVNC-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 445.01, ALogP 5.21, HBA 5, HBD 1, PSA 40.96, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: CPCXLCCZESBBBZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.3, ALogP 1.59, HBA 4, HBD 1, PSA 71.95, QED 0.9
Compound (SMILES): COc1ccc(C(=O)CCC(=O)O)c(C)c1
InChIKey: OGCYNHAUTSYTNA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 222.24, ALogP 2.05, HBA 3, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): COc1ccccc1CNC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: PXDNTBCCIMNEDU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.44, ALogP 3.02, HBA 5, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): COCC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(OC)cc1)N2
InChIKey: IVTWYJRMCCRDBE-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 427.89, ALogP 3.67, HBA 7, HBD 2, PSA 90.3, QED 0.62
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)/C=C/c2cccc(Br)c2)n1
InChIKey: VCHDBJFOXLZKKI-VOTSOKGWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.28, ALogP 3.66, HBA 5, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc(C)cc(C)c2s1.Cl
InChIKey: GMTHEBLQXDZOBX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.66, ALogP 4.45, HBA 6, HBD 0, PSA 70.58, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: CNIRPWQNDWTBEZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.32, ALogP 3.13, HBA 4, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CN(CCc2ccc(OC)c(OC)c2)C(=O)CCCC(=O)O)c1C
InChIKey: YXLXAPQWXUIWRP-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 474.55, ALogP 3.65, HBA 6, HBD 2, PSA 118.16, QED 0.43
Compound (SMILES): CC(=O)c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1
InChIKey: KQQWGWNTDJNMEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.33, ALogP 3.53, HBA 5, HBD 1, PSA 86.23, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: VRWDMTHDWQNWFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.42, ALogP 1.69, HBA 5, HBD 2, PSA 85.89, QED 0.69
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(\C)NCCc2ccccc2)C1=O
InChIKey: FHLSZNPOMFNXMB-SQFISAMPSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 17715.48 nM (pChEMBL 4.75)
Descriptors: MW 329.4, ALogP 1.97, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C)(C)CC(=O)O/N=C(\N)c1ccncc1
InChIKey: DEGKGIDRYHGADR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 235.29, ALogP 1.68, HBA 4, HBD 1, PSA 77.57, QED 0.37
Compound (SMILES): CCOCCn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: NBCURTAYHLMSQJ-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 296.37, ALogP 3.75, HBA 4, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: OUKPRIVWXVJLFA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 396.44, ALogP 2.96, HBA 5, HBD 1, PSA 77.1, QED 0.86
Compound (SMILES): CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)cc1OCC
InChIKey: OYYYEBRNCWDOIP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 494.6, ALogP 3.19, HBA 8, HBD 3, PSA 133.39, QED 0.37
Compound (SMILES): COc1ccc2oc(=N)c(C(=O)Nc3ccc(C)cc3)cc2c1
InChIKey: FPNKGDHMQJNQSW-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 308.34, ALogP 3.48, HBA 4, HBD 2, PSA 75.32, QED 0.78
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nsnc12)NC1CCCCCC1
InChIKey: ULUYDNPOCKWHHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.5, ALogP 2.69, HBA 6, HBD 1, PSA 89.02, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: RPWSVLKSNJXIMB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.44, ALogP 2.79, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc(OC)c1OC
InChIKey: RKLLNHIUMPWSFE-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 490.54, ALogP 4.61, HBA 7, HBD 2, PSA 99.03, QED 0.3
Compound (SMILES): CCC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: NQULJDYGGWOUNC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.43, ALogP 2.26, HBA 3, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): CCOC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O
InChIKey: DPGFNANPQVMWTH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.33, ALogP 1.15, HBA 8, HBD 0, PSA 88.24, QED 0.65
Compound (SMILES): CCCC1CC(C)(C(=O)Cn2[nH]c(=O)ccc2=O)OC1=O
InChIKey: OYHXDPMAFYHDNG-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 = 10 nM (pChEMBL 8)
Descriptors: MW 294.31, ALogP 0.23, HBA 6, HBD 1, PSA 98.23, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21)c1ccccc1
InChIKey: MHUPFSUCYSWUBI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 3.24, HBA 6, HBD 0, PSA 61.07, QED 0.51
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21
InChIKey: HQNIQZQMKGFDMV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 514.03, ALogP 3.79, HBA 7, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): Cc1cc(C(=O)NNC(=O)/C=C/c2ccc(F)cc2)c(C)o1
InChIKey: RDJFHWTUTYTSIK-VMPITWQZSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.31, ALogP 2.51, HBA 3, HBD 2, PSA 71.34, QED 0.68
Compound (SMILES): CC(=O)NCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: QDFWDAZWYVTTPX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.32, ALogP 0.32, HBA 5, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)c2ccccc2)CC1
InChIKey: NNKFMOKNIZCTGG-JOCHJYFZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.57, ALogP 4.77, HBA 3, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)O
InChIKey: RPKZPIJCYDUSND-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.4, ALogP 2.51, HBA 5, HBD 3, PSA 113.96, QED 0.66
Compound (SMILES): c1ccc(-c2nn3c(-c4ccco4)nnc3s2)nc1
InChIKey: JFRLXYHUYUYAJL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): COCc1cc(O)n2nc(-c3ccsc3-n3c(C)ccc3C)cc2n1
InChIKey: JLMDXIXHZSZJCB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.44, ALogP 3.72, HBA 7, HBD 1, PSA 64.58, QED 0.61
Compound (SMILES): CC(=O)NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2c(Cl)cccc2Cl)c1Cl
InChIKey: WYSSXHPTNHEGMX-VOTSOKGWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.7, ALogP 3.42, HBA 6, HBD 1, PSA 90.29, QED 0.54
Compound (SMILES): CCn1c(SCCN2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.O=C(O)C(=O)O
InChIKey: ROPFEMLYMGVQRN-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 465.65, ALogP 2.56, HBA 8, HBD 0, PSA 80.56, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(O)nc4ccccc4c3s2)CC1
InChIKey: MGPLWXMMDWAEOO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.45, ALogP 3.07, HBA 6, HBD 1, PSA 82.97, QED 0.73
Compound (SMILES): CCN1CCN(Cc2ccccc2NC(=O)Nc2ccc(C)cc2)CC1
InChIKey: XCPVNVZTRAXINT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.48, ALogP 3.78, HBA 3, HBD 2, PSA 47.61, QED 0.86
Compound (SMILES): O=C(CSc1nnc(C2CCCCC2)n1Cc1ccccc1)NCc1ccco1
InChIKey: JTMGXLKIUVADQA-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 410.54, ALogP 4.38, HBA 6, HBD 1, PSA 72.95, QED 0.56
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: WWVJHSSQNGYCCT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 504.63, ALogP 3.44, HBA 6, HBD 1, PSA 105.92, QED 0.45
Compound (SMILES): CCN(CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12)c1cccc(C)c1
InChIKey: SLGKFDJHNGLMCP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 557.65, ALogP 3.47, HBA 8, HBD 2, PSA 114.79, QED 0.26
Compound (SMILES): COCc1c(C(=O)Nc2ccc(Cl)cc2F)oc2ccccc12
InChIKey: JGZLBKPRNGKCSE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.75, ALogP 4.62, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIKey: DBOALLXWWPJDLM-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.55, ALogP 4.06, HBA 7, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): O=C(Nc1cccnc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: OPCKVZSEOHQQJY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.54, ALogP 2.81, HBA 7, HBD 2, PSA 113.94, QED 0.62
Compound (SMILES): Cc1cccc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)n1
InChIKey: AKFJGBRIDLHYFZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.53, ALogP 4.36, HBA 5, HBD 1, PSA 58.12, QED 0.7
Compound (SMILES): CC(C)OCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: YMYGJWMPPJSIFG-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 336.34, ALogP 2.28, HBA 6, HBD 1, PSA 107.77, QED 0.46
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1Br
InChIKey: ADSWRUDJGQFZJV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.25, ALogP 2.49, HBA 5, HBD 0, PSA 80.75, QED 0.72
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)Nc1cccc(F)c1
InChIKey: WVPNJYWPGFEISQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 3.41, HBA 5, HBD 1, PSA 67.77, QED 0.72
Compound (SMILES): Cc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccc(C)cc3)(C(F)(F)F)C2=O)cc1
InChIKey: GNEKNGOOHPASBH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.4, ALogP 2.6, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)CNC2=O)cc1
InChIKey: CAUAUJGCEYDJTJ-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 305.29, ALogP 0.35, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): C1CCN=C(NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: XFSBHTOAIUGPIW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 246.4, ALogP 3.52, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): C=CCc1cc(C=O)cc(OC)c1OCc1ccc(C(=O)O)cc1
InChIKey: LCSZJBNQNFJAEN-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 326.35, ALogP 3.51, HBA 4, HBD 1, PSA 72.83, QED 0.59
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: KVZLHDHHFIYJQN-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 334.4, ALogP 4.49, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1
InChIKey: KZQWAXXREMOWPE-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.53, ALogP 4.13, HBA 3, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: OOIQKFSTCXVYGJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.88, ALogP 2.67, HBA 5, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): Cc1nn(C)c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIKey: NQOOTWCURVJQJG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.31, ALogP 2.67, HBA 5, HBD 0, PSA 49.05, QED 0.74
Compound (SMILES): COC(=O)Cc1csc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)n1
InChIKey: UYHBZQVYELAGNO-WOJGMQOQSA-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 487.46, ALogP 4.52, HBA 7, HBD 1, PSA 88.6, QED 0.32
Compound (SMILES): COc1ccccc1/C=C/C1=N/C(=C\C=C/c2ccccc2)C(=O)O1
InChIKey: NRMFNYCMDKFRDD-AFQBDUBXSA-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 331.37, ALogP 4.26, HBA 4, HBD 0, PSA 47.89, QED 0.61
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccn1
InChIKey: LRUNKFUXPZSYRH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.43, ALogP 2.61, HBA 5, HBD 1, PSA 73.74, QED 0.76
Compound (SMILES): CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C1CCCCC1
InChIKey: GSPQONSOLDPYMH-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 336.86, ALogP 4.02, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)c2sccc2C)cn1
InChIKey: DVJRBENVECQQBY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.31, ALogP 2.71, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1
InChIKey: JPAMPMQILQCTKO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.37, ALogP 1.43, HBA 8, HBD 2, PSA 107.2, QED 0.65
Compound (SMILES): COc1cccc(N2CCN(Cc3nc(N)nc(N4CCCc5ccccc54)n3)CC2)c1
InChIKey: DRBZYDQLNLYGTC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.54, ALogP 2.87, HBA 8, HBD 1, PSA 83.64, QED 0.66
Compound (SMILES): COc1ccc(OC(=O)NCCc2ccccc2)cc1
InChIKey: UVMZWARHNSFSHK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.32, ALogP 3.03, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(CNCC1CCCO1)COc1ccccc1.O=C(O)C(=O)O
InChIKey: GLCYTLKHUVKWFS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.35, ALogP 2.47, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): COc1cccc(C(CC(=O)Nc2cccc3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: HOVMMDREJSUEDD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.5, ALogP 5.35, HBA 3, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): COc1ccc2nc(O)c(CN(C)C(=O)c3cccs3)cc2c1
InChIKey: AWPKZXMPHVMIAZ-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 328.39, ALogP 3.28, HBA 5, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cnccn2)cc1
InChIKey: ZZHBLSVWYCCLQU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.51, ALogP 4.47, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C)c(C(=O)O)n2)c(C)c1
InChIKey: GLJDLAQFRVFTBM-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 231.25, ALogP 1.89, HBA 4, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): O=C1CC(N2CCN(c3ccccn3)CC2)C(=O)N1CC(c1ccccc1)c1ccccc1
InChIKey: XMXCPAZDXYLPCP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.55, ALogP 3.16, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): COc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C
InChIKey: VVUUOSZAOBPVTG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.34, ALogP 3.5, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): C=C(C)CSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: RCOCDGJGRREDRW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.52, ALogP 3.85, HBA 7, HBD 0, PSA 61.82, QED 0.28
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: VLLKUZNLDBMTSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.97, ALogP 3.53, HBA 4, HBD 2, PSA 95.58, QED 0.53
Compound (SMILES): Cc1cc(N(C)C)ccc1[N+](=O)[O-]
InChIKey: QVTZNJKIENBZHG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 180.21, ALogP 1.97, HBA 3, HBD 0, PSA 46.38, QED 0.52
Compound (SMILES): Nc1[nH]nc2c1C1(CCCC1)Cc1ccccc1-2
InChIKey: YENPMKGREMANSG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.32, ALogP 3.03, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: VIPPBETYPPIQQW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 333.17, ALogP 4.54, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): CCN(C(=O)CSc1nnc(-c2ccncc2)o1)c1ccccc1
InChIKey: GHTXFIBHUNAXIC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 340.41, ALogP 3.28, HBA 6, HBD 0, PSA 72.12, QED 0.64
Compound (SMILES): CC/C(O)=C(\C#N)c1nnc2n1CCCCC2
InChIKey: IUDCNAWTVIASTO-KTKRTIGZSA-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 232.29, ALogP 2.21, HBA 5, HBD 1, PSA 74.73, QED 0.63
Compound (SMILES): c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: PNIJLOZKIYLNDS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.46, ALogP 4.02, HBA 5, HBD 0, PSA 45.15, QED 0.55
Compound (SMILES): O=S1(=O)CCN2C=C(Cl)C=C(Cl)C2=N1
InChIKey: AWNQJXNSHICNNJ-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 253.11, ALogP 1.25, HBA 3, HBD 0, PSA 49.74, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1Cl
InChIKey: UHMSREPIEKGVDP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.87, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): O=C(CSc1nc2ccccc2c2c1CCCC2)N1CCOCC1
InChIKey: GNEXZWSYIIDQCR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.46, ALogP 3.06, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCC(C)CC3)n2)cc1
InChIKey: AKLWWTNWGIQHKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.57, ALogP 3.46, HBA 8, HBD 2, PSA 89.19, QED 0.73