lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1ccc(F)cc1
InChIKey: VYZRKIMURQCSOO-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 267.37, ALogP 2.77, HBA 2, HBD 1, PSA 27.63, QED 0.38
Compound (SMILES): O/N=C\c1cccn1-c1ccc(Br)cc1
InChIKey: JPXZGYVDOGUZBO-JYRVWZFOSA-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 265.11, ALogP 3.05, HBA 3, HBD 1, PSA 37.52, QED 0.51
Compound (SMILES): Sc1oc(-c2ccccc2)cc1/C=N/c1ccccc1
InChIKey: MWTLPTNECYVWSO-LDADJPATSA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.36, ALogP 4.99, HBA 3, HBD 1, PSA 25.5, QED 0.53
Compound (SMILES): CC/C(=N\NC(=S)Nc1ccc(OC)cc1)c1ccc(OC(F)F)cc1
InChIKey: LGCUUPGVHRSMCC-CJLVFECKSA-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 379.43, ALogP 4.4, HBA 4, HBD 2, PSA 54.88, QED 0.42
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(=O)N/N=C/c2ccc(O)c(OCC)c2)ccc1O
InChIKey: YIDDZQVBSDBDFM-XHQRYOPUSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 414.42, ALogP 1.5, HBA 8, HBD 4, PSA 141.84, QED 0.29
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OCCSc1ccc(C)cc1
InChIKey: ZPSIMGSVYNSHTD-WSDLNYQXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.46, ALogP 3.65, HBA 7, HBD 0, PSA 61.53, QED 0.35
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccco1
InChIKey: OKSFNEJDMIOHFG-FYJGNVAPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10800 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 417.87, ALogP 3.28, HBA 5, HBD 1, PSA 91.98, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: FVDYLAUVYKMISU-LCHFAGMQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.53, ALogP 2.57, HBA 9, HBD 2, PSA 104.16, QED 0.31
Compound (SMILES): O=C1/C(=C/c2cccnc2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1
InChIKey: VMDYTJZMWKJKAS-SXZIKPQKSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 14658 nM (pChEMBL 4.829999923706055)
Descriptors: MW 385.49, ALogP 4.75, HBA 4, HBD 0, PSA 45.56, QED 0.6
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc(F)cc2)n1C
InChIKey: ULUURUUCUDPYGK-CXUHLZMHSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.36, ALogP 3.12, HBA 5, HBD 1, PSA 42.21, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccccc1Br)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: FTSFQEOVKVEPMA-JFLMPSFJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.4, ALogP 6.05, HBA 4, HBD 1, PSA 54.35, QED 0.21
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccccc1Br
InChIKey: CKHNDFCNJXRMIJ-JFLMPSFJSA-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 485.34, ALogP 5.81, HBA 5, HBD 1, PSA 72.42, QED 0.25
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: IXUOKBOLUSFYPW-FYJGNVAPSA-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 366.44, ALogP 4.1, HBA 5, HBD 1, PSA 59.92, QED 0.51
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIKey: VUKXBMBHHHCPNV-YDZHTSKRSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 377.4, ALogP 3.37, HBA 6, HBD 2, PSA 92.93, QED 0.28
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIKey: ZOCNZYYEEUHHLV-ZMOGYAJESA-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 405.89, ALogP 4.47, HBA 5, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1Cn1cc(Cl)cn1
InChIKey: GYEYBHGQQWQMEU-LSFURLLWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.27, ALogP 4.01, HBA 5, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): CCN1C(=O)/C(=C\c2ccncc2)S/C1=N\c1ccc(C)c(C)c1
InChIKey: YIWVFBQFESZRHO-CUNGHOPLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.45, ALogP 4.32, HBA 4, HBD 0, PSA 45.56, QED 0.78
Compound (SMILES): C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1cccs1
InChIKey: ZWXWUKSQZWXXFY-REZTVBANSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.41, ALogP 3.69, HBA 6, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1
InChIKey: HFFDIBUCHNLZJM-LQGKIZFRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.49, ALogP 3.55, HBA 7, HBD 2, PSA 96.06, QED 0.49
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: LVIFLDFEQGMDBS-SZXQPVLSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.45, ALogP 1.95, HBA 9, HBD 0, PSA 120.21, QED 0.43
Compound (SMILES): COc1cc(/C=N/NC(=O)CNc2nnc(O)nc2O)ccc1O
InChIKey: AVLKQJXYLBZMPQ-PJQLUOCWSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  35850 nM (pChEMBL 4.446000099182129)
Descriptors: MW 334.29, ALogP -0.44, HBA 10, HBD 5, PSA 162.08, QED 0.35
Compound (SMILES): COc1ccccc1-c1nc2s/c(=C\c3cccs3)c(=O)n2n1
InChIKey: PAIVVHXBTVZLGE-LCYFTJDESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.42, ALogP 2.44, HBA 7, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Oc1oc(-c2ccccc2Br)nc1/C=N/c1ccc(Br)cn1
InChIKey: DTCCRRVBBAWKOF-UFWORHAWSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.06, ALogP 4.72, HBA 5, HBD 1, PSA 71.51, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]c(C)c(C(=O)N/N=C/c3cccc(OC)c3O)c2C)c1O
InChIKey: VOEWPZDGLNIHGI-KOZSXFMUSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 479.49, ALogP 2.59, HBA 8, HBD 5, PSA 157.63, QED 0.25
Compound (SMILES): COc1cc(OC)cc(C(=O)/N=c2\sc3ccccc3n2C)c1
InChIKey: MEJLBUBBHNGMJK-ZCXUNETKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.39, ALogP 3, HBA 5, HBD 0, PSA 52.82, QED 0.74
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C\c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c1C#N
InChIKey: UROSPMYGEWNTDM-FTCYSYDXSA-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 499.49, ALogP 4.36, HBA 7, HBD 1, PSA 101.53, QED 0.37
Compound (SMILES): C(=N/n1cnnc1SCc1ccccc1)\c1ccco1
InChIKey: TUBZLUFJAHTAGC-CXUHLZMHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.34, ALogP 3.05, HBA 6, HBD 0, PSA 56.21, QED 0.53
Compound (SMILES): CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)S/C1=N/c1ccc(OC)cc1
InChIKey: VJPWEKULSIRIJI-UMWYYCSLSA-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 369.49, ALogP 4.27, HBA 5, HBD 0, PSA 46.83, QED 0.76
Compound (SMILES): Cc1cc2ncn(/N=C/c3ccc4c(c3)OCO4)c2cc1C
InChIKey: FNZIIEWEQMRYPZ-UFWORHAWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.33, ALogP 3.26, HBA 5, HBD 0, PSA 48.64, QED 0.68
Compound (SMILES): COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)c(OC)c1
InChIKey: WHJMAVKRZMGXCB-PCLIKHOPSA-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 404.47, ALogP 3.96, HBA 5, HBD 1, PSA 69.15, QED 0.43
Compound (SMILES): CC(Oc1ccc(C(C)(C)C)cc1)c1ccnc2nc(/N=C/N(C)C)nn12
InChIKey: XXJZXWHJOWHGRD-LPYMAVHISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.47, ALogP 3.78, HBA 6, HBD 0, PSA 67.91, QED 0.51
Compound (SMILES): CC(C)(C)c1cnnn1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JZOSAQCTCBKVGN-UDWIEESQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.41, ALogP 3.92, HBA 7, HBD 1, PSA 98.24, QED 0.42
Compound (SMILES): Cc1cc(C)nc(N/N=C/C2=C(O)CC(c3ccccc3)CC2=O)n1
InChIKey: FQQPRJXWIHJAJR-RGVLZGJSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.4, ALogP 3.45, HBA 6, HBD 2, PSA 87.47, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccncc2)cc1OC
InChIKey: OPWINDRODWVOLA-ZVHZXABRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.43, ALogP 3.12, HBA 6, HBD 2, PSA 101.91, QED 0.47
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/CCN2CCNCC2)cc1
InChIKey: MRMJWYNIJMJKBG-PCLIKHOPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.5, ALogP 2.49, HBA 9, HBD 2, PSA 118.05, QED 0.31
Compound (SMILES): COc1ccc(/C=N/Nc2nc(O)c3ccccc3n2)cc1
InChIKey: OGMOYJLLORHQOP-LICLKQGHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 2.79, HBA 6, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)c1c(/N=C/c2ccccc2O)cnn1C
InChIKey: VZCZPDQJDSDGQM-RGVLZGJSSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 10351 nM (pChEMBL 4.989999771118164)
Descriptors: MW 350.38, ALogP 3.14, HBA 6, HBD 2, PSA 88.74, QED 0.69
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UPZYMVLOSCMILW-BGABXYSRSA-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 501.54, ALogP 3.01, HBA 9, HBD 0, PSA 120.21, QED 0.27
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2
InChIKey: IHSBQUNDZINXHS-GIJQJNRQSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 332.74, ALogP 3.6, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): Fc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)c(F)c1
InChIKey: WUNJROQRQGUTAD-UDWIEESQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.34, ALogP 3.25, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): Cc1ccc(Sc2oc(/C=N/n3cnnc3)cc2Br)cc1
InChIKey: KYIFWUUWPAIDTB-CNHKJKLMSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.24, ALogP 3.98, HBA 6, HBD 0, PSA 56.21, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIKey: USKKYSQAEHTQLC-CPNJWEJPSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.4, ALogP 3.86, HBA 4, HBD 2, PSA 56.31, QED 0.54
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)cc1
InChIKey: UHDOSOWVAOKUIS-CAOOACKPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.78, ALogP 2.96, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Cl)s1)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: NPHNUYYZULBYOO-MXAYSNPKSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 462.36, ALogP 5.23, HBA 5, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): COC(=O)c1c(/N=C/N(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIKey: LIPWCRFXAHYZJZ-PGGKNCGUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.88, ALogP 4.39, HBA 6, HBD 0, PSA 58.03, QED 0.4
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(C)c1)C(=S)Nc1ccccc1
InChIKey: DLNVOOZGDOEQHZ-CAPFRKAQSA-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 311.41, ALogP 3.79, HBA 4, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccccc3C)ccc21
InChIKey: YYUIDFBYOZEEOO-UDWIEESQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.4, ALogP 3.44, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Fc1ccccc1/C=N/Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: ZZVCWFVEEJCMAK-YDZHTSKRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 343.37, ALogP 4.28, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): Cc1cccc(OCC(=O)NC(C)C(=O)N/N=C/c2c(OCc3ccccc3)ccc3ccccc23)c1
InChIKey: NSBANKOWHBCXIJ-FDAWAROLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.58, ALogP 4.76, HBA 5, HBD 2, PSA 89.02, QED 0.25
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(Nc2cccc(C)c2C)s1
InChIKey: KCTQJNVXQHSSCM-XKPIDOGLSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 359.48, ALogP 4.37, HBA 8, HBD 3, PSA 105.68, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cccs1
InChIKey: BWUDWSULOHFXOD-DEDYPNTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.42, ALogP 4.09, HBA 4, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CNc2ccc(C)cc2)ccc1OC(=O)c1ccccc1
InChIKey: ORYFEWKXGZHWTQ-JVWAILMASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.02, QED 0.23
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1O
InChIKey: CXUQOYKAJBBLPQ-UUILKARUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.22, ALogP 2.35, HBA 5, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc2c(c1)OCO2
InChIKey: SBUMWQVBXLOBSJ-ZRGSRPPYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 520.39, ALogP 4.06, HBA 6, HBD 1, PSA 97.3, QED 0.36
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(C)c(C)c2)cc1
InChIKey: VPTOOOICYVDCKK-WOJGMQOQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.41, ALogP 3.79, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): Cc1ccccc1N(CC(=O)N/N=C/c1cc(C)n(-c2ccccc2C)c1C)S(C)(=O)=O
InChIKey: NHPWGXJJKNBOMM-MFKUBSTISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.58, ALogP 3.63, HBA 5, HBD 1, PSA 83.77, QED 0.44
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)c1
InChIKey: BPWPAZAGAWGBJA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.47, ALogP 4.3, HBA 3, HBD 2, PSA 41.35, QED 0.4
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1cccn1CCOc1ccccc1
InChIKey: FOVGWFNVVHGIEI-RCCKNPSSSA-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 362.46, ALogP 4.62, HBA 6, HBD 1, PSA 51.44, QED 0.39
Compound (SMILES): Cn1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21
InChIKey: JDAHHJSINQSHNT-LSHDLFTRSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.46, ALogP 3.71, HBA 6, HBD 0, PSA 52.18, QED 0.51
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1ccc(OC)c(OC)c1OC
InChIKey: HLZCVWKSAAAGTN-RQZCQDPDSA-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 350.4, ALogP 3.01, HBA 8, HBD 1, PSA 78.38, QED 0.47
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: PGQMQDSZESCWBO-PCLIKHOPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.47, ALogP 4.11, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): C/C(=N\Nc1cccc(Cl)c1)c1ccncc1
InChIKey: ULAZSTNKHZVAKT-MHWRWJLKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.71, ALogP 3.57, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): O=C(O/N=C1\CCCc2ccccc21)c1cccs1
InChIKey: OZJFSGBZCSPKRN-DTQAZKPQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.34, ALogP 3.65, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: KAPNTNCOCCNYHW-XDHOZWIPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.85, ALogP 3.73, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIKey: RRCFHXOMCZSCAQ-KBKYJPHKSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  4095 nM (pChEMBL 5.388000011444092)
Descriptors: MW 450.8, ALogP 5.01, HBA 4, HBD 2, PSA 91.9, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OCCN1CCCCC1
InChIKey: NPYRKPWGQDDCRN-OVVQPSECSA-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 447.54, ALogP 4.18, HBA 6, HBD 2, PSA 83.39, QED 0.4
Compound (SMILES): CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: HIAKOZJWUIGOAF-DQRAZIAOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.6, ALogP 3.89, HBA 6, HBD 0, PSA 79.7, QED 0.58
Compound (SMILES): COc1ccc(/N=c2/sc3ccccc3n2C)cc1
InChIKey: QXANLIAKHBUKKI-FOCLMDBBSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.36, ALogP 3.48, HBA 4, HBD 0, PSA 26.52, QED 0.7
Compound (SMILES): CCOc1ccc(-c2nnc(-c3snc(-c4ccc(F)cc4)c3/N=C/N(C)C)o2)cc1
InChIKey: NPXOZHHKGNGJQB-ZMOGYAJESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.5, ALogP 5.29, HBA 7, HBD 0, PSA 76.64, QED 0.29
Compound (SMILES): O=C(N/N=C/C1C(c2ccccc2)C1(Cl)Cl)c1cccc(Cl)c1
InChIKey: IQRUVJSXEYRMEC-UFFVCSGVSA-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 367.66, ALogP 4.64, HBA 2, HBD 1, PSA 41.46, QED 0.48
Compound (SMILES): Cc1ccccc1N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: YSYHNGIAXDUQGZ-XMHGGMMESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.39, ALogP 3.28, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): O=C1C=C(Nc2ccc(O)cc2)CC(c2ccco2)C1
InChIKey: DYAOQMALCPPKAG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.3, ALogP 3.43, HBA 4, HBD 2, PSA 62.47, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)o2)cc1
InChIKey: PVWWZPFUWTYRBC-AFUMVMLFSA-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 548.42, ALogP 3.8, HBA 7, HBD 1, PSA 118.28, QED 0.25
Compound (SMILES): CN1CCc2c(sc(/N=C/c3cc(Cl)ccc3O)c2C#N)C1
InChIKey: ZERULFNGSDSXQC-UFWORHAWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92441 nM (pChEMBL 4.033999919891357)
Descriptors: MW 331.83, ALogP 3.72, HBA 5, HBD 1, PSA 59.62, QED 0.85
Compound (SMILES): COc1ccccc1/C=C\C=N\n1c(S)nnc1-c1ccc(Cl)cc1Cl
InChIKey: AGLSTAVNMVELAE-LERQAXIQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.31, ALogP 5.1, HBA 6, HBD 1, PSA 52.3, QED 0.47
Compound (SMILES): COc1cccc(/C(C)=N/NC(=O)c2ccc(N(C)C)cc2)c1
InChIKey: IXUKFOUQLSPSBE-CPNJWEJPSA-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 311.39, ALogP 2.92, HBA 4, HBD 1, PSA 53.93, QED 0.68
Compound (SMILES): Cc1cc(O)ccc1N/C=C1\CCCC1=O
InChIKey: QXIVNFQRTMMDGH-CSKARUKUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 217.27, ALogP 2.75, HBA 3, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1F
InChIKey: UURIJICHJNUPGA-YDZHTSKRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.37, ALogP 4.41, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O
InChIKey: OXPFORPTVXTJSC-WPWMEQJKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.52, ALogP 4.13, HBA 6, HBD 1, PSA 57.53, QED 0.62
Compound (SMILES): Oc1ccc(/N=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2s1
InChIKey: PVZCVHBQXAGIBJ-CGIFWJFOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 435.35, ALogP 6.85, HBA 4, HBD 1, PSA 45.48, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccc(F)cc1F
InChIKey: DLGDBRNRJKRPIO-DJKKODMXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.3, ALogP 4.2, HBA 2, HBD 2, PSA 40.18, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2C1c1ccc(OC)cc1
InChIKey: RQIAIJPJAMXWNM-UVTDQMKNSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 10070 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 0.93, HBA 9, HBD 0, PSA 96.19, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)[nH]n1
InChIKey: SVKUNVZAXRPXJN-LSHDLFTRSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 506.15, ALogP 4.23, HBA 5, HBD 2, PSA 96.44, QED 0.23
Compound (SMILES): CC(/C=C/c1ccc(O)cc1)=N/O
InChIKey: AOIRAUWUJSIHDZ-HKBOBWAKSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 177.2, ALogP 2.26, HBA 3, HBD 2, PSA 52.82, QED 0.41
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/C=C/c1ccco1
InChIKey: UIJKQFNYUUOXOV-FBOXBXQOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.36, ALogP 3.66, HBA 4, HBD 2, PSA 66.63, QED 0.54
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: FRJRBJBDBBYDHS-RGVLZGJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.46, ALogP 2.42, HBA 8, HBD 3, PSA 126.72, QED 0.25
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccc(F)cc1F
InChIKey: LHJJKHZYZRLOBV-YLKCYHHESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 515.73, ALogP 5.25, HBA 6, HBD 2, PSA 98.83, QED 0.25
Compound (SMILES): Cc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1
InChIKey: GUXRQFHISNGRJE-JXMROGBWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.31, ALogP 0.66, HBA 5, HBD 0, PSA 47.5, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1C(=O)N/N=C/c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: WZNPQWADGQZJOU-KEBDBYFISA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.26, ALogP 2.41, HBA 6, HBD 1, PSA 77.62, QED 0.52
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2(O)c3ccccc3C(=O)C12O
InChIKey: NOWNOJHZFOZYLG-WYMLVPIESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.31, ALogP 0.67, HBA 7, HBD 3, PSA 108.58, QED 0.56
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)CSCc1ccc(Cl)cc1
InChIKey: CVVZBMSDTLBBMR-CAOOACKPSA-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 338.89, ALogP 4.09, HBA 4, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccc(OC)cc1
InChIKey: RYJXPKMNUKSJHU-KNTRCKAVSA-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.42, ALogP 3.9, HBA 6, HBD 1, PSA 77.35, QED 0.62
Compound (SMILES): COc1ccc(/C=N/N2CCN(C)CC2)cc1O
InChIKey: ZAKVRUKCNLANEM-GXDHUFHOSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  39170 nM (pChEMBL 4.4070000648498535)
Descriptors: MW 249.31, ALogP 0.98, HBA 5, HBD 1, PSA 48.3, QED 0.81
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1
InChIKey: DFRVNZJVUMPULM-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.44, ALogP 1.63, HBA 6, HBD 2, PSA 103.01, QED 0.35