lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: JXAZPVQRTHQWHL-IPPBACCNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.53, ALogP 3.78, HBA 8, HBD 4, PSA 168.18, QED 0.14
Compound (SMILES): CCOC(=O)c1c(/N=C/c2ccc(OC)cc2O)sc2c1CCN(C)C2
InChIKey: MBXYHDRPBLWXKU-KEBDBYFISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.46, ALogP 3.38, HBA 7, HBD 1, PSA 71.36, QED 0.64
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccncc1
InChIKey: FGGMPDLIMIWGLB-DJKKODMXSA-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 343.18, ALogP 3.09, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: SQKJSZUDFJPXOX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.31, ALogP 3.06, HBA 4, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1nc2ccccc2s1
InChIKey: QAGYGSLBDCVOGB-UFFVCSGVSA-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 402.31, ALogP 5.54, HBA 6, HBD 1, PSA 55.1, QED 0.36
Compound (SMILES): CCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N\O)ccc21
InChIKey: SMADFIJMWGFTLC-YZLQMOBTSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.37, ALogP 4.21, HBA 5, HBD 2, PSA 70.11, QED 0.43
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\c2ccc(C)c(C)c2)CC1
InChIKey: IQQDQWHECQUMRV-ICZBVKINSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.44, ALogP 2.34, HBA 6, HBD 2, PSA 94.72, QED 0.87
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1cccc(N)c1
InChIKey: PMLFYBIRTNZFGK-DHDCSXOGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.33, ALogP 2.48, HBA 4, HBD 2, PSA 67.48, QED 0.5
Compound (SMILES): C/C(=N/NC(=O)c1cc(C(C)C)n[nH]1)c1cccs1
InChIKey: BWBUORCJHAHWOT-ZROIWOOFSA-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 276.37, ALogP 2.75, HBA 4, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): C/C(=N\O)c1ccc2c3ccccc3n(C)c2c1
InChIKey: YXAMHJJLAKTZDQ-MHWRWJLKSA-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 238.29, ALogP 3.53, HBA 3, HBD 1, PSA 37.52, QED 0.39
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HIKWIIXFEZIARJ-PXLXIMEGSA-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 330.39, ALogP 4.13, HBA 3, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: MPPANRSNGNAZMH-LQKURTRISA-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 435.49, ALogP 4.56, HBA 6, HBD 1, PSA 85.16, QED 0.4
Compound (SMILES): COc1ccc2nc(/C=N/NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)ccc2c1
InChIKey: ZMBMVJNMHOTLSD-ZFJBLLOBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.55, ALogP 3.34, HBA 7, HBD 2, PSA 101.91, QED 0.49
Compound (SMILES): Cc1ccccc1N/N=C/c1ccc(C#N)cc1
InChIKey: AEYCIXISPCIJFR-GZTJUZNOSA-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 235.29, ALogP 3.31, HBA 3, HBD 1, PSA 48.18, QED 0.66
Compound (SMILES): Cc1sc(N/N=C/C=C/c2ccccc2)nc1-c1ccccc1
InChIKey: GGZSZJTUSVPRCE-BTXLNPSKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.43, ALogP 5.23, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): N#C/C(=C(/O)COC(=O)Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1
InChIKey: UTYQGMWDTPHFDQ-CYVLTUHYSA-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 372.38, ALogP 3.62, HBA 5, HBD 3, PSA 114.79, QED 0.28
Compound (SMILES): Oc1cccc(/C=N/NC(=S)Nc2cccnc2)c1O
InChIKey: HXIMYTSGBYXOQJ-VIZOYTHASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.3
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1
InChIKey: OQGQFSTZZPLSSR-HPNDGRJYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.51, ALogP 4.32, HBA 5, HBD 2, PSA 112.9, QED 0.57
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C
InChIKey: NBVPFIPTQDJGQS-LPYMAVHISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.41, ALogP 3.56, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): COc1ccc(/N=C(\C)C2=C(O)C(=O)N(CCO)C2c2ccc(Br)cc2)cc1
InChIKey: RGNGHTDLZGVFBA-YDZHTSKRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.31, ALogP 3.94, HBA 5, HBD 2, PSA 82.36, QED 0.66
Compound (SMILES): CCCCCn1nc(C)c(/C=N/NC(=O)c2ccoc2C)c1C
InChIKey: KTIHMJQEZXJLHY-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.41, ALogP 3.36, HBA 5, HBD 1, PSA 72.42, QED 0.48
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1ccc2c(c1)OCO2
InChIKey: VUKGDSKOYREWIK-LZYBPNLTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.29, ALogP 2.74, HBA 5, HBD 2, PSA 71.53, QED 0.57
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccccc1
InChIKey: AEQHXGCAPYZDPH-WHMVALBYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 242.28, ALogP 1.11, HBA 4, HBD 1, PSA 68.49, QED 0.37
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nncn1C
InChIKey: VLQKBQAJLIVXJZ-FOWTUZBSSA-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.36, ALogP 2.23, HBA 7, HBD 1, PSA 72.17, QED 0.4
Compound (SMILES): Oc1ccccc1/C=N/NP(=S)(c1ccccc1)c1ccccc1
InChIKey: SFWXPPPFRQOINI-HMMYKYKNSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.4, ALogP 3.36, HBA 3, HBD 2, PSA 44.62, QED 0.42
Compound (SMILES): C=C(C)CNC(=S)N/N=C/c1ccco1
InChIKey: OZUJYRBYNGTRBH-KPKJPENVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.3, ALogP 1.65, HBA 3, HBD 2, PSA 49.56, QED 0.35
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)/C=C/c2cccs2)n(C)c1C
InChIKey: LPOWYXYPLKOSCV-IMNGKGHESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.44, ALogP 2.77, HBA 6, HBD 0, PSA 60.66, QED 0.64
Compound (SMILES): Cc1cc(O)c(/C=N/c2ccc(Cl)cn2)c(=O)o1
InChIKey: SHWYQBIXGOTBNU-GIDUJCDVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.67, ALogP 2.45, HBA 5, HBD 1, PSA 75.69, QED 0.85
Compound (SMILES): COc1cccc(/C=N/Nc2ccc(S(=O)(=O)[O-])cc2)c1O.[K+]
InChIKey: BNRKTEYDGRQYNH-NSPIFIKESA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 2.09, HBA 6, HBD 3, PSA 108.22, QED 0.44
Compound (SMILES): O=C(CCCO)N/N=C/c1cc(Br)ccc1O
InChIKey: RDEZHAKSHNTDNP-NTUHNPAUSA-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 301.14, ALogP 1.38, HBA 4, HBD 3, PSA 81.92, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1(O)c2ccccc2-c2ccccc21
InChIKey: RCCCTMMUPJMZLZ-LPYMAVHISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3981071.7 nM (pChEMBL 2.4000000953674316)
Descriptors: MW 344.37, ALogP 2.76, HBA 4, HBD 3, PSA 81.92, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIKey: RDNGXONFJJHMHB-PXNMLYILSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.35, ALogP 1.94, HBA 7, HBD 1, PSA 120.13, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1
InChIKey: IKOMCJATVLSPTJ-QRVIBDJDSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.47, ALogP 3.69, HBA 11, HBD 2, PSA 139.93, QED 0.3
Compound (SMILES): Cc1cc(C(=O)O)ccc1/N=C/C1=C(O)C(C)CCC1
InChIKey: XAIXZBQVVOWXHW-RQZCQDPDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.33, ALogP 4.03, HBA 3, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): O=C(CSc1cccc2cccnc12)N/N=C/c1cccc(O)c1
InChIKey: KXPGQSLYZQLUPM-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.4, ALogP 3.18, HBA 5, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)c1ccncc1
InChIKey: WXPVHXJUELQPNG-JAUJIFBVSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 28097 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.33, ALogP 2.63, HBA 5, HBD 1, PSA 72.81, QED 0.7
Compound (SMILES): COc1cccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1O
InChIKey: NGJVUPOXOQYZIU-RGVLZGJSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.46, ALogP 2.53, HBA 8, HBD 2, PSA 101.63, QED 0.36
Compound (SMILES): Clc1ccccc1-c1nc(/C=N/N2CCOCC2)c2ccccn12
InChIKey: RWPBFBVLFPWQSO-DEDYPNTBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.81, ALogP 3.32, HBA 5, HBD 0, PSA 42.13, QED 0.69
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)c(Cl)c1
InChIKey: FTIDFXHSQPSAKF-CNHKJKLMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.24, ALogP 3.34, HBA 5, HBD 1, PSA 76.99, QED 0.64
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2CCN(C)C)cc1.Cl
InChIKey: ALTZGFGWFOXMRQ-NGCJLOIASA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49745 nM (pChEMBL 4.302999973297119)
Descriptors: MW 460.94, ALogP 4.42, HBA 7, HBD 0, PSA 88.28, QED 0.34
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1cccnc1
InChIKey: KFQYDHVVCXUQTM-NTUHNPAUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.28, ALogP 1.82, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccc(Br)cc1
InChIKey: QOZCMFXWKNOFGW-LICLKQGHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.3, ALogP 4.26, HBA 5, HBD 1, PSA 43.07, QED 0.65
Compound (SMILES): Oc1ccc(/N=C/c2sc3ccccc3c2Cl)cc1
InChIKey: LJJDNVLRFSTAGH-RQZCQDPDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.77, ALogP 5.01, HBA 3, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): CCC(C)(C)C1CCc2n[nH]c(C(=O)N/N=C(\C)c3ccco3)c2C1
InChIKey: KZGGSTFHLWGOQL-UDWIEESQSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 3.7, HBA 4, HBD 2, PSA 83.28, QED 0.64
Compound (SMILES): CC(/C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)=C\c1ccco1
InChIKey: LGRPCGDYYMASJQ-KCZZZHDASA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.46, ALogP 2.6, HBA 5, HBD 1, PSA 61.08, QED 0.6
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc2c(c1)OCCO2
InChIKey: AGYXVVAWOLWCCE-RIYZIHGNSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.34, ALogP 1.28, HBA 4, HBD 2, PSA 54.88, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: MZCHRTSWFKQKSK-XKZIYDEJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.95, ALogP 2.01, HBA 7, HBD 1, PSA 125.22, QED 0.37
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(Cl)cc1
InChIKey: PSHUVNWGJLCFBD-RQZCQDPDSA-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 315.79, ALogP 3.16, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccco1
InChIKey: OLGQAKIYYSJBGL-OQLLNIDSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 3.85, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COC(=O)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: WYBICGSVBZRQKS-XBXARRHUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 229.22, ALogP 1.35, HBA 6, HBD 1, PSA 93.83, QED 0.48
Compound (SMILES): O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1O
InChIKey: MSNVUKXPSZDYRJ-HYARGMPZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.48, ALogP 3.12, HBA 7, HBD 2, PSA 87.05, QED 0.5
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)c(C)c1
InChIKey: OLIMZMGPCNLWIN-DJKKODMXSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.29, ALogP 4.93, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1
InChIKey: PLMQYDWZLJNLDN-LFVJCYFKSA-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 400.95, ALogP 4.04, HBA 5, HBD 1, PSA 42.31, QED 0.71
Compound (SMILES): Cc1nccn1CC(=O)N/N=C/c1ccc(O)c(O)c1
InChIKey: KSFRXBHDIOJSLR-VIZOYTHASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.28, ALogP 0.75, HBA 6, HBD 3, PSA 99.74, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc(N/N=C/c2cccc(O)c2O)c1
InChIKey: IWNUJGKNMOHJOR-RIYZIHGNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 273.25, ALogP 2.45, HBA 6, HBD 3, PSA 107.99, QED 0.34
Compound (SMILES): COC(=O)C1C(O)C(C)C(O)C(C)(O)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/C(C)(O)C(O)C(C)C1O
InChIKey: VFWVBAYZDJRDPD-XCRKSDEGSA-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  54617 nM (pChEMBL 4.263000011444092)
Descriptors: MW 785.84, ALogP 2.22, HBA 15, HBD 8, PSA 258.84, QED 0.12
Compound (SMILES): C/C(=N/N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: WOEFJMWTXLNPPN-CYVLTUHYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.38, ALogP 3.14, HBA 5, HBD 0, PSA 61.98, QED 0.49
Compound (SMILES): CCOC(=O)C(/C=N\Nc1ccsc1C(=O)OC)=C(/O)OCC
InChIKey: KOXPRXZNRHMWLT-HZUQNYIRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.37, ALogP 2.3, HBA 9, HBD 2, PSA 106.45, QED 0.25
Compound (SMILES): Cc1ccc(/C=N/c2ccccc2C(N)=O)o1
InChIKey: IXOVSGOKJAQICE-OVCLIPMQSA-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 228.25, ALogP 2.44, HBA 3, HBD 1, PSA 68.59, QED 0.82
Compound (SMILES): CC12CCC(C(=O)N(CSC(=S)N/N=C\c3ccccc3O)C1=O)C2(C)C
InChIKey: GUQWXWVNQLUMDV-JMIUGGIZSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 405.55, ALogP 3.1, HBA 6, HBD 2, PSA 82, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIKey: OAOUVFZMPSMPQZ-WGPBWIAQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 563.97, ALogP 4.9, HBA 9, HBD 0, PSA 121.06, QED 0.22
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1CSc1ccccc1
InChIKey: CXLCHCJKCOJSEV-LSHDLFTRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.9, ALogP 2.94, HBA 10, HBD 2, PSA 137.11, QED 0.25
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1
InChIKey: ALCDVDZGBVDXDV-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.29, ALogP 2.38, HBA 4, HBD 1, PSA 67.76, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CC(O)c2ccccc2)=C(O)C1
InChIKey: JLYBUWFIUGOMSV-VCHYOVAHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 287.36, ALogP 2.99, HBA 4, HBD 2, PSA 69.89, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)c1
InChIKey: HUGZUMXHLNSBLI-OVCLIPMQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.36, ALogP 2.43, HBA 6, HBD 1, PSA 114.81, QED 0.51
Compound (SMILES): C(=C/c1ccco1)\C=N\n1cnnc1
InChIKey: KXTUPSKHVKCXSB-MPQOSVQESA-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 188.19, ALogP 1.42, HBA 5, HBD 0, PSA 56.21, QED 0.68
Compound (SMILES): C/N=C\c1cc(-c2ccccc2)sc1O
InChIKey: GIFJKAJGJFTCLX-JYRVWZFOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 217.29, ALogP 3.17, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): CC1CCc2sc(C(=O)N/N=C/c3ccc(O)cc3)cc2C1
InChIKey: XQWQMDGFMZYXCV-VCHYOVAHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.41, ALogP 3.34, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): COc1ccc(/C=N/CC2OCCc3ccccc32)cc1OC
InChIKey: NQFDLBLJCDHSGR-UDWIEESQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.38, ALogP 3.44, HBA 4, HBD 0, PSA 40.05, QED 0.79
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)ccc21
InChIKey: DHGVLLUVTIKAPP-AWQFTUOYSA-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 377.23, ALogP 2.95, HBA 5, HBD 1, PSA 68.39, QED 0.56
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)cc1
InChIKey: UIVRHCVKOOLZCY-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.41, ALogP 2.34, HBA 7, HBD 2, PSA 80.98, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccco1)c1ccc(C(=O)N/N=C/c2ccco2)o1
InChIKey: VLIVNEKBOTWJJM-BEQMOXJMSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 5214 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.3, ALogP 1.99, HBA 7, HBD 2, PSA 122.34, QED 0.52
Compound (SMILES): Cc1ccccc1OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: MDXQTVOJKFZMKB-SSZFMOIBSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54689 nM (pChEMBL 4.26200008392334)
Descriptors: MW 305.34, ALogP 3.74, HBA 4, HBD 2, PSA 81.93, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/NC2=NC(=O)C(C)S2)cc1
InChIKey: YRWAATZIKVZRTG-RGVLZGJSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.51, ALogP 3.01, HBA 7, HBD 1, PSA 97.19, QED 0.46
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCC/C3=N\N
InChIKey: PNNZEUNXMCNLOQ-FOWTUZBSSA-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 229.28, ALogP 2.18, HBA 3, HBD 2, PSA 63.4, QED 0.58
Compound (SMILES): CCOC(=O)C(/C=N/c1cccc(C)c1C)=C(/O)OCC
InChIKey: IPUHGBZVWHZQDL-RETQXNEHSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.35, ALogP 3.37, HBA 5, HBD 1, PSA 68.12, QED 0.38
Compound (SMILES): N#C/C(=C(/O)N1CCCCC1)c1nc2ccccc2s1
InChIKey: KTYCHELBEYQMDT-PTNGSMBKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.37, ALogP 3.53, HBA 5, HBD 1, PSA 60.15, QED 0.68
Compound (SMILES): CCc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)cc1
InChIKey: YAFWXKLFQLWBKO-WOJGMQOQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 3, HBA 4, HBD 2, PSA 83.28, QED 0.56
Compound (SMILES): O=C(N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1COc2cc3ccccc3cc2O1
InChIKey: MSCWWFMYLPASRN-MXAYSNPKSA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.42, ALogP 4.3, HBA 7, HBD 1, PSA 116.2, QED 0.28
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: CWJREPQUXAXGTP-MKMNVTDBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.11, ALogP 2.62, HBA 7, HBD 1, PSA 140.88, QED 0.48
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: NFEOIQXNGDXRIF-YDZHTSKRSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94125 nM (pChEMBL 4.026000022888184)
Descriptors: MW 416.39, ALogP 3.47, HBA 8, HBD 1, PSA 119.85, QED 0.29
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccncc1
InChIKey: YLJRIGGCHSVPJU-FYJGNVAPSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 319.36, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): O=c1oc2ccccc2c(O)c1/C=N/Cc1ccccn1
InChIKey: APDYKQQPDUSPQY-LICLKQGHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.28, ALogP 2.51, HBA 5, HBD 1, PSA 75.69, QED 0.59
Compound (SMILES): CC(C)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: BHSPDYJZXWFFIB-XDHOZWIPSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 33689 nM (pChEMBL 4.46999979019165)
Descriptors: MW 322.44, ALogP 4.24, HBA 5, HBD 1, PSA 43.07, QED 0.58
Compound (SMILES): CCCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)c2ccccc21
InChIKey: QTRCWJLFOFLMPU-VXPUYCOJSA-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 444.52, ALogP 2.08, HBA 7, HBD 0, PSA 84.64, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIKey: JHSHZSHHMVBZBH-QGMBQPNBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.39, ALogP 3.06, HBA 9, HBD 1, PSA 104.67, QED 0.32
Compound (SMILES): Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1
InChIKey: BNATYEFQCUHVCT-GZTJUZNOSA-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 264.28, ALogP 3.8, HBA 4, HBD 1, PSA 58.62, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccccn2)cc1OC
InChIKey: MYLOBKXARXXTLZ-LICLKQGHSA-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 285.3, ALogP 1.86, HBA 5, HBD 1, PSA 72.81, QED 0.67
Compound (SMILES): O=C(CNC(=O)c1ccccc1O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIKey: WEXVUGIGQBDHQT-QQCFEHSUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 512.32, ALogP 3.25, HBA 7, HBD 3, PSA 130.23, QED 0.14
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: MSDMSQHOLOYMKR-RWMGWMAGSA-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 600.77, ALogP 6.69, HBA 8, HBD 1, PSA 88.66, QED 0.13