lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C/C=C/c1ccccc1)C1CCCCC1
InChIKey: JHSPLRHTXFMMHZ-DHZHZOJOSA-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 229.37, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1C
InChIKey: GJYBKMKUTKLNOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.53, ALogP 3.28, HBA 3, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIKey: OUTLVGYJXCIIQR-SFQUDFHCSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.63, ALogP 4.66, HBA 7, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): COCCOC(=O)c1c(NC(=O)CN2CCc3ccccc32)sc(C(N)=O)c1C
InChIKey: YHFOOSFJPDKPBP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.49, ALogP 1.96, HBA 7, HBD 2, PSA 110.96, QED 0.5
Compound (SMILES): Cc1ccc(-n2cc(CNCCc3cscn3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: ITWKHNKRPXIABE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.5, ALogP 4.78, HBA 5, HBD 1, PSA 42.74, QED 0.46
Compound (SMILES): Cn1sc(NC(=O)c2ccccc2Cl)nc1=O
InChIKey: NQGOLXWPOMFDOL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.71, ALogP 1.75, HBA 5, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): O=c1cc(CN2CCN(c3ccccn3)CC2)nc2sccn12
InChIKey: QGLWNDDYRZFJEK-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 327.41, ALogP 1.47, HBA 7, HBD 0, PSA 53.74, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccccc2)c(F)c1)C1CCCN(C(=O)c2cncs2)C1
InChIKey: SUFTVDXXKXZFRY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.47, ALogP 4.68, HBA 4, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1
InChIKey: JXNBTQUNJALWNT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.38, ALogP 3.74, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1
InChIKey: LRZDWHXTVMDOST-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.44, ALogP 1.47, HBA 6, HBD 2, PSA 113.62, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1OC
InChIKey: BEZIZYKSYLUFOP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.85, ALogP 3.48, HBA 4, HBD 1, PSA 59, QED 0.89
Compound (SMILES): CCN(CC)CCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIKey: DNWLYPPWSOZMQS-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 470.62, ALogP 3.95, HBA 8, HBD 1, PSA 80.37, QED 0.28
Compound (SMILES): COc1ccc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)cc1
InChIKey: UDQSJMIGSAKCQB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.47, ALogP 3.81, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): Cc1cccc(N2C(=O)CN(Cc3cccs3)C2=S)c1
InChIKey: NSMQQOWRCRFZBD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.42, ALogP 3.19, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCCCC1
InChIKey: WLUMHQSQNVSEBQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.25, ALogP 4.27, HBA 5, HBD 0, PSA 62.29, QED 0.8
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccc(Br)cc3)c(N3CCSCC3)n2)cc1
InChIKey: XEEYWBDMCRSREA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.79, ALogP 5.17, HBA 5, HBD 0, PSA 41.91, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cccc4ncccc34)cc2)CC1
InChIKey: GTWWWWLXOJAHLJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 121.11 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.46, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)C)n1CC
InChIKey: QHQWIMIQVJPUFR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 376.48, ALogP 3.33, HBA 7, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CSc2nc[nH]n2)s1
InChIKey: DZRIGSFJOINZNY-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 298.4, ALogP 1.59, HBA 7, HBD 2, PSA 96.45, QED 0.79
Compound (SMILES): O=C(CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12)c1ccccc1
InChIKey: NWVHYBRYCFNRLU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.91, ALogP 5.38, HBA 6, HBD 0, PSA 55.74, QED 0.26
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N=C(S)N1CCN(c2ccccn2)CC1
InChIKey: JQYRNTXZLUSCJB-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 416.5, ALogP 2.62, HBA 7, HBD 1, PSA 76.49, QED 0.35
Compound (SMILES): CCCc1cc(O)nc(N=C(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)Nc2ccccc2)n1
InChIKey: ZDCLMKIIAYOMBP-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 630 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 8777 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.51, ALogP 3.04, HBA 7, HBD 3, PSA 136.88, QED 0.28
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc3nc(C)c(C)nc3c2)cc1
InChIKey: LGJIMFVXZRFJPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.44, ALogP 4.28, HBA 4, HBD 2, PSA 59.4, QED 0.42
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1
InChIKey: ISGMIHLSQOEQFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.53, ALogP 4.44, HBA 7, HBD 1, PSA 79.96, QED 0.43
Compound (SMILES): Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: ZQSYDOBCBBZCGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.35, ALogP 0.23, HBA 8, HBD 2, PSA 134.41, QED 0.61
Compound (SMILES): CCOc1ccc(Cc2nc(C)c(CC(=O)N3CCOCC3)c(O)n2)cc1
InChIKey: JWXXICQJUAZTNM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.44, ALogP 1.88, HBA 6, HBD 1, PSA 84.78, QED 0.83
Compound (SMILES): Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccccc4)cnc32)cc1
InChIKey: LVMCWQAASILQEK-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 374.4, ALogP 1.6, HBA 7, HBD 1, PSA 94.7, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)C3)CC2)c1
InChIKey: UHLLMYWMTJANFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 514.6, ALogP 1.89, HBA 8, HBD 0, PSA 105.3, QED 0.51
Compound (SMILES): O=C1COc2ccc(C(=O)CSc3nnc(NCc4ccccc4)s3)cc2N1
InChIKey: UXPZECLLGRBMLH-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 412.5, ALogP 3.46, HBA 8, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): COC(=O)c1sc2ncccc2c1OCc1cccc(Cl)c1
InChIKey: JBBPJDZLPQVJGF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.8, ALogP 4.32, HBA 5, HBD 0, PSA 48.42, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: NWQIEGJKQLJRSK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.4, ALogP 1.92, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1
InChIKey: LRAUBOSEUOPEDA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.46, ALogP 2.98, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2cccs2)ccc1C#N
InChIKey: XDPNYRKNALIZHU-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 318.42, ALogP 3.73, HBA 6, HBD 0, PSA 62.98, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCOCC3)ccc12
InChIKey: CNFRMQBSLJAQPL-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 317.34, ALogP 1.73, HBA 5, HBD 0, PSA 68.98, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccnc1
InChIKey: ZETGWKCJXLTOQB-AATRIKPKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.22, ALogP 2.33, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnc(N3CCCC3)nc2C(F)(F)F)cc1
InChIKey: DDJYSCVHFLDBQH-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 375.36, ALogP 3.05, HBA 7, HBD 0, PSA 72.62, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cccc(F)c1
InChIKey: UGRZMQQFHKXTLU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.29, ALogP 3.57, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COC(=O)CSc1nc2cc(C)ccc2cc1C#N
InChIKey: JDQNOEQHJFRTMF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.33, ALogP 2.68, HBA 5, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): CCOc1ccccc1CN1C(=O)NC(C)(c2ccccc2)C1=O
InChIKey: DRFHDCAXSZFPOO-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 324.38, ALogP 3.05, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C(C)=O)c2)cc1OC.O=C(O)C(=O)O
InChIKey: LBCBCDVDDWTKOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.45, ALogP 2.48, HBA 6, HBD 2, PSA 77.02, QED 0.47
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
InChIKey: HZJOTMGHVSUQHR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.48, ALogP 3.52, HBA 5, HBD 2, PSA 97.39, QED 0.62
Compound (SMILES): COc1ccc(C(=O)C2=NN(C(C)=O)CC2c2ccco2)cc1
InChIKey: KFWLQJQXXRMTHE-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 312.33, ALogP 2.47, HBA 5, HBD 0, PSA 72.11, QED 0.81
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)N2CCCCC2)c1C
InChIKey: WXWBQJRIFVEWGT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 296.39, ALogP 2.44, HBA 5, HBD 1, PSA 72.63, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1cccs1
InChIKey: LUTFOWHXHOWGNJ-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 306.36, ALogP 2.98, HBA 4, HBD 1, PSA 41.57, QED 0.95
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1OC
InChIKey: BFFBUVJTRFJVGD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.63, ALogP 5.13, HBA 4, HBD 1, PSA 50.8, QED 0.44
Compound (SMILES): CSc1ccc(NC(=O)c2cccnc2)cc1C#N
InChIKey: ZXEGGUIJPIDACS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.33, ALogP 2.93, HBA 4, HBD 1, PSA 65.78, QED 0.87
Compound (SMILES): CC(C)CCn1c(N2CCOCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C
InChIKey: GVDQXHWIAZKWPR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.43, ALogP -0.74, HBA 9, HBD 1, PSA 117.38, QED 0.71
Compound (SMILES): COC(=O)CCN(C)CCC(=O)OC.Cl
InChIKey: RCRPIZXQPSYGKK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.24, ALogP 0.04, HBA 5, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2cccs2)cn3C)CC1
InChIKey: VAGUSDOTIIOMPF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.59, ALogP 2.95, HBA 6, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): COc1ccc2ccccc2c1CNC(C)c1ccccc1.O=C(O)C(=O)O
InChIKey: CTXBJYGFLUCXPK-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 291.39, ALogP 4.7, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccc1Br
InChIKey: HVMJEUBSNOSYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.24, ALogP 4.61, HBA 2, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
InChIKey: VOEUOQXHSJYVSP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  44953 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 346.44, ALogP 3.09, HBA 6, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): COC(=O)C1CSC(c2ccc(Cl)cc2)N1C(=O)c1ccccc1
InChIKey: GNDPXWULPZLZEP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.85, ALogP 3.77, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Nc1n[nH]c(CCCO)n1
InChIKey: JCYHSFGSMIVOPG-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 142.16, ALogP -0.69, HBA 4, HBD 3, PSA 87.82, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)c(Cl)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: LAXKTDVSQPUPFW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.92, ALogP 1.12, HBA 6, HBD 2, PSA 121.88, QED 0.6
Compound (SMILES): Cc1c(C)n(CCc2c[nH]c3ccccc23)ccc1=O
InChIKey: KZWBYPASTVGJGO-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 266.34, ALogP 3.19, HBA 2, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccccc4F)CC3)cccc2c1=O
InChIKey: RLVNDLIXKDRYLA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.49, ALogP 4.87, HBA 4, HBD 0, PSA 53.76, QED 0.45
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)cc2c1
InChIKey: VLCLXCAEFDBWPD-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 456.55, ALogP 3.96, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCO2
InChIKey: WMXWVZCVZYGPAL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.37, ALogP 4.21, HBA 4, HBD 2, PSA 76.24, QED 0.58
Compound (SMILES): CC1(C)CC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)O1
InChIKey: VKGPSODTCVSJHR-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 292.29, ALogP 2.27, HBA 5, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): CCc1c(C)nc2c(Br)cccc2c1SCCC#N
InChIKey: VYVDAGILFVOBKB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.27, ALogP 4.87, HBA 3, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): CCCCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: VEOSWDGBPLPRQV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.41, ALogP 2.09, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3c2=O)c(OC)c1
InChIKey: SWMROFPDELSDBZ-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 562.03, ALogP 3.13, HBA 8, HBD 1, PSA 106, QED 0.37
Compound (SMILES): CC(C)N(C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1)c1ccccc1
InChIKey: MAEGGQDITFTCOI-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 417.56, ALogP 3.38, HBA 8, HBD 0, PSA 80.46, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1
InChIKey: UWLBKIZDIQWQNF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.93, ALogP 3.06, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIKey: OFKMRGVQTWYPPD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 405.55, ALogP 3.84, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): Cc1ccccc1N=C(S)NCC1CCC(CNC(S)=Nc2ccccc2C)CC1
InChIKey: KVOJELWQPQZUEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.68, ALogP 5.82, HBA 2, HBD 4, PSA 48.78, QED 0.26
Compound (SMILES): CCCCn1c(NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: QRVFVWUCRIIFEI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.37, ALogP 1.43, HBA 6, HBD 2, PSA 84.71, QED 0.84
Compound (SMILES): CC(C)Sc1nc(N2CCOCC2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: QEMYDNXLURQCAU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.55, ALogP 3.88, HBA 7, HBD 0, PSA 47.48, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)cc1
InChIKey: AAGFIORJXVOUBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.54, ALogP 3.55, HBA 6, HBD 1, PSA 102.01, QED 0.43
Compound (SMILES): COc1ccc(N2CCC(CNC(=O)Nc3ccc(C)c(C)c3)C2)cc1
InChIKey: ZBDXYOGKBNIIDH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.47, ALogP 3.96, HBA 3, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): COc1ccc(OC)c(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1
InChIKey: VHGCZSZNZNKDBO-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 454.25, ALogP 6.69, HBA 5, HBD 1, PSA 66.02, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1
InChIKey: PEHVQDUOAIDAOO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 568.45, ALogP 4.71, HBA 6, HBD 1, PSA 105.67, QED 0.32
Compound (SMILES): CCN(CC(=O)NC(=O)NC1CCCCC1)Cc1nc(O)c2ccccc2n1
InChIKey: ACABFUSMARNGNL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 385.47, ALogP 2.32, HBA 6, HBD 3, PSA 107.45, QED 0.7
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1
InChIKey: ACIVJTXNWZWPJR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.57, ALogP 2.75, HBA 9, HBD 2, PSA 104.29, QED 0.58
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)cc1
InChIKey: WPCYCPURJWPBEF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.41, ALogP 4.08, HBA 4, HBD 0, PSA 54.79, QED 0.71
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl
InChIKey: RHTKUNOPNDOKLV-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 298.19, ALogP 2.69, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): COc1ccc(C(=O)NC(C)c2cc(OC)c(OC)cc2Br)cc1
InChIKey: GLYJELLAALRDMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.27, ALogP 3.97, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): C[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2cn([C@@H](C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)nn1
InChIKey: QDYJUZRDCDGOMP-PMACEKPBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 616.72, ALogP 1.82, HBA 12, HBD 0, PSA 161.12, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: WINVEZIECVRQCS-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 339.46, ALogP 3.71, HBA 4, HBD 0, PSA 56.99, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NC4CCCCCC4)C3)c(C)o2)c1
InChIKey: OZPGNDYAYQWBDW-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 409.57, ALogP 5.01, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): CN(C)CCCN=C(S)N(Cc1cccs1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: ZZKMRWVHATZYFL-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 472.64, ALogP 4.01, HBA 7, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): COc1ccccc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1
InChIKey: ZYZFOKYZKVSGEH-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 342.4, ALogP 2.84, HBA 5, HBD 2, PSA 71.03, QED 0.84
Compound (SMILES): CCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12
InChIKey: UJUJNKMGLMMAJO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.46, ALogP 3.32, HBA 7, HBD 1, PSA 89.25, QED 0.52
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)OCc3ccccc3)nc3ccsc3c2=O)CC1
InChIKey: MQMPQLMYYXBQKD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 487.6, ALogP 4.09, HBA 9, HBD 0, PSA 90.73, QED 0.28
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3nncc-3c(O)n2-c2ccc(C)c(Cl)c2)cc1OC
InChIKey: UWFYCGPULTWOTM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 514.01, ALogP 3.9, HBA 9, HBD 2, PSA 111.39, QED 0.26
Compound (SMILES): C=CCSc1n[nH]c(-c2ccccc2)n1
InChIKey: TWQFNUXVXFMLPV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.3, ALogP 2.75, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCC(c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: MQBHBJLOQVCJKS-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 476.58, ALogP 5.19, HBA 9, HBD 1, PSA 102.33, QED 0.35
Compound (SMILES): Nc1n[nH]c(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: RXLFIXCVVZQTLP-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 275.16, ALogP 2.99, HBA 4, HBD 2, PSA 67.59, QED 0.84