lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2cccc3nsnc23)cc(OC)c1OC
InChIKey: QKDUTIJNYHZOPW-GIJQJNRQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.42, ALogP 2.87, HBA 8, HBD 2, PSA 106.96, QED 0.5
Compound (SMILES): C(=N/Nc1ccccn1)\c1ccc2c(c1)OCCO2
InChIKey: MTOAUEAVMNQCJU-MHWRWJLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.28, ALogP 2.3, HBA 5, HBD 1, PSA 55.74, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1nc(O)c2ccccc2n1
InChIKey: MDZQPXZRPVVIJO-RQZCQDPDSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.29, ALogP 1.49, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccccc2)cc1COc1ccccc1
InChIKey: FPIOSIVWBQBWTE-HAHDFKILSA-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 360.41, ALogP 4.04, HBA 4, HBD 1, PSA 59.92, QED 0.51
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3O)nc2O)cc1OC
InChIKey: CMPAUHRNQHFETD-KEBDBYFISA-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 397.39, ALogP 2.04, HBA 10, HBD 4, PSA 142.21, QED 0.35
Compound (SMILES): CCOCCO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: VWGXEKBLZBTYKZ-CCEZHUSRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.39, ALogP 3.97, HBA 5, HBD 1, PSA 51.05, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1
InChIKey: CKLNWOMKWVWFPZ-LGJNPRDNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 474.35, ALogP 4.21, HBA 6, HBD 2, PSA 97.61, QED 0.4
Compound (SMILES): CCOC(=O)C/C(C)=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1
InChIKey: XJYJXAKCVGMKAK-XQNSMLJCSA-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 364.45, ALogP 3.44, HBA 4, HBD 1, PSA 67.76, QED 0.46
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)c1
InChIKey: HHPHIXZDSKXPNI-CVKSISIWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.52, ALogP 4.19, HBA 7, HBD 1, PSA 103.23, QED 0.42
Compound (SMILES): Oc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1
InChIKey: CEZSIEYRNYQISC-KOEQRZSOSA-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 369.47, ALogP 4.11, HBA 4, HBD 1, PSA 39.07, QED 0.71
Compound (SMILES): N#C/C(=C/Nc1cccnc1Cl)C(N)=S
InChIKey: IPXLDEFVSJSNJQ-WAYWQWQTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.7, ALogP 1.84, HBA 4, HBD 2, PSA 74.73, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1C
InChIKey: RDYDBCPYYQVGCV-ACCUITESSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.32, ALogP 2.74, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(C2CCCC/C2=N/OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: YVLYOZLSBBAAJJ-UZYVYHOESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.37, ALogP 4.87, HBA 6, HBD 0, PSA 107.87, QED 0.52
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3cccnc3)n2)c(Cl)c1
InChIKey: STHOOYABVADJOH-UFWORHAWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.25, ALogP 4.96, HBA 5, HBD 1, PSA 50.17, QED 0.54
Compound (SMILES): NC(=O)c1c(/N=C/c2cccnc2)sc2c1CCCC2
InChIKey: QLSCVJZEOPPDSB-GIJQJNRQSA-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 285.37, ALogP 2.87, HBA 4, HBD 1, PSA 68.34, QED 0.88
Compound (SMILES): CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: IKBJYYBSPLRFQA-OEAKJJBVSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.98, ALogP 3.33, HBA 5, HBD 1, PSA 47.94, QED 0.43
Compound (SMILES): COc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1
InChIKey: CNRZNTIEGRHJGU-PLZCPHGYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 466.59, ALogP 1.25, HBA 8, HBD 0, PSA 78.57, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(/N=C/c2nc(-c3ccc(C)cc3)oc2O)cc1
InChIKey: FYOFTVHQQBLAOR-RGVLZGJSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.36, ALogP 4.06, HBA 5, HBD 2, PSA 87.72, QED 0.7
Compound (SMILES): Cc1nc(O)nc(O)c1/C=N/NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIKey: BAZCSPSZFGMVHW-VLYAYIKJSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.35, ALogP 0.56, HBA 8, HBD 4, PSA 146.03, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)O/N=C2\CCCc3ccccc32)cc1
InChIKey: RYVQMPQKETVJOU-HTXNQAPBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.34, ALogP 3.89, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): C=CCc1cccc(/C=N/c2ncccc2O)c1O
InChIKey: LCTAMCLZYLAASE-LICLKQGHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.29, ALogP 2.97, HBA 4, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccs2)s1
InChIKey: XRQHVHXIZQRRNU-KPKJPENVSA-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 250.35, ALogP 2.88, HBA 4, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COc1cc(/C=N/O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: UNVDOFRLFOJNHX-CXUHLZMHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.29, ALogP 2.99, HBA 6, HBD 1, PSA 94.19, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2cnc(/N=C/N(C)C)s2)cc1
InChIKey: ISAPSSRLTVHWFS-CXUHLZMHSA-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 289.36, ALogP 2.6, HBA 5, HBD 0, PSA 54.79, QED 0.48
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C\C=C/c1ccco1
InChIKey: GJORQZSZENSKHG-WKRSCZHDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.44, ALogP 2.21, HBA 5, HBD 1, PSA 61.08, QED 0.61
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(Br)ccc1O
InChIKey: VZMJMBVAVADAHD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.2, ALogP 3.4, HBA 3, HBD 3, PSA 77.48, QED 0.5
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: MJPGAEDPSGLLSL-CIAFOILYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.36, ALogP 3.11, HBA 4, HBD 3, PSA 73.72, QED 0.5
Compound (SMILES): O=C(O)CC1SC(N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)=NC1=O
InChIKey: FMMVOQOHIRLJRS-CNHKJKLMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.81, ALogP 2.9, HBA 8, HBD 2, PSA 147.4, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/NC(=O)c3c(C)nc4ccccn34)o2)cc1
InChIKey: MMOHUPAMXARXGL-VULFUBBASA-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 458.48, ALogP 2.56, HBA 7, HBD 3, PSA 130.1, QED 0.23
Compound (SMILES): COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OCC(C)C)cc2)S(C)(=O)=O)cc1
InChIKey: PMBKIAZOSXRPHN-OEAKJJBVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.56, ALogP 3.03, HBA 6, HBD 1, PSA 97.3, QED 0.45
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccccc1O
InChIKey: YYJWFIDZCNSTJL-WLRTZDKTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.24, ALogP 0.04, HBA 8, HBD 2, PSA 135.54, QED 0.45
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: DPENFQFKWBCPJX-CAOOACKPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.31, ALogP 2.69, HBA 2, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: CRTZYGFKZXHLNS-FYJGNVAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 3.81, HBA 5, HBD 1, PSA 76.72, QED 0.54
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(C#N)cc1
InChIKey: NKGBYJPYLDRNDF-SFQUDFHCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.35, ALogP 2.02, HBA 6, HBD 1, PSA 106.11, QED 0.51
Compound (SMILES): CC(C)(C)NC(=S)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIKey: KTCZPVMDPQRDKL-GIDUJCDVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.15, ALogP 3.51, HBA 3, HBD 3, PSA 56.65, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(-n2ccnc2)cc1
InChIKey: LPJPUSLJGXUAPS-KOEQRZSOSA-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 390.49, ALogP 4.09, HBA 5, HBD 1, PSA 68.51, QED 0.51
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(C)o1
InChIKey: PBKFDTYALCIIGT-WNAAXNPUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.52, ALogP 5.37, HBA 7, HBD 1, PSA 90.49, QED 0.59
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)cc1
InChIKey: XKVSUNXDCJCNHY-UFWORHAWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.42, ALogP 2.03, HBA 10, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: YQCFAEMVNOIYGG-RRIZBAIASA-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 396.95, ALogP 4.95, HBA 8, HBD 2, PSA 93.65, QED 0.3
Compound (SMILES): O=C1CCC/C(=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)C1
InChIKey: ISDNZHWIUCSBKJ-PLRJNAJWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.52, ALogP 3.78, HBA 5, HBD 1, PSA 95.91, QED 0.62
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccc(OC)cc3O)ccc21
InChIKey: CZAWCWQSNHGUEK-WSDLNYQXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.42, ALogP 3.23, HBA 6, HBD 2, PSA 88.74, QED 0.54
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1
InChIKey: DGJCVAOXDRYQBB-XDHOZWIPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.35, ALogP 2.94, HBA 5, HBD 1, PSA 67.48, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\CCCN2CCN(c3ccc(OC)cc3)CC2)CC1
InChIKey: KKVKJNBXNJPFLR-YJZCZVOBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.61, ALogP 1.62, HBA 9, HBD 2, PSA 110.43, QED 0.53
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3sc(C)c(C)c23)cc1
InChIKey: RKWJWMLHMVKYGK-UFWORHAWSA-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 312.4, ALogP 3.76, HBA 6, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1ccco1)N/N=C/c1cc(Br)ccc1O
InChIKey: PLOJNYJHXKMEOC-REZTVBANSA-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 366.17, ALogP 1.63, HBA 5, HBD 3, PSA 103.93, QED 0.55
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: QWTHCJLEDVZWJN-AFUMVMLFSA-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 488.95, ALogP 3.95, HBA 7, HBD 1, PSA 103.29, QED 0.28
Compound (SMILES): N#Cc1c(Cl)nc(N/N=C/c2ccccc2)c(Cl)c1Cl
InChIKey: KYQWHMPSDLOJMD-CNHKJKLMSA-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 325.59, ALogP 4.36, HBA 4, HBD 1, PSA 61.07, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccoc2C)s1
InChIKey: XVROMXHMMIUPRJ-NTUHNPAUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.31, ALogP 2.72, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): CC(/C=N/N1CCN(Cc2ccccc2)CC1)=C\c1ccccc1
InChIKey: HBIXGQWYCSADMV-PNLNHYMSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.45, ALogP 3.89, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: WNCHYIAZCYPXBU-LZYBPNLTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.34, ALogP 2.07, HBA 4, HBD 3, PSA 86.86, QED 0.46
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)s1
InChIKey: QGEBLSCAZLNXPZ-CIAFOILYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.46, ALogP 4.5, HBA 4, HBD 1, PSA 54.35, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3cccc(O)c3)n2)c1
InChIKey: CVGPNVWUBSDWKD-RQZCQDPDSA-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 340.36, ALogP 3.87, HBA 7, HBD 2, PSA 100.65, QED 0.42
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2ccco2)cc1
InChIKey: FSCMJDCYOMRZON-OQLLNIDSSA-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 258.28, ALogP 2.12, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2ccccc2Cl)s1
InChIKey: KWDCEXLAZZIETB-BRJLIKDPSA-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 529.12, ALogP 5.53, HBA 9, HBD 1, PSA 85.06, QED 0.17
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2ccccn2)c1
InChIKey: ANYNTLXKWHUHFL-NTEUORMPSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.24, ALogP 2.44, HBA 5, HBD 1, PSA 80.42, QED 0.51
Compound (SMILES): N#Cc1c(/N=C/c2ccco2)sc2c1CCC2
InChIKey: RNNWAKHOFWQFNG-OVCLIPMQSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 242.3, ALogP 3.45, HBA 4, HBD 0, PSA 49.29, QED 0.76
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: ZBRGIXYLMKBBCL-DHRITJCHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.95, ALogP 3.76, HBA 7, HBD 1, PSA 106.58, QED 0.3
Compound (SMILES): CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc([N+](=O)[O-])cc2)C1
InChIKey: JVGNLFBBEICTMO-CIAFOILYSA-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 413.46, ALogP 3.7, HBA 6, HBD 2, PSA 121.9, QED 0.25
Compound (SMILES): CC/C(C)=N\Nc1nnc(Cl)c2ccccc12
InChIKey: PMXBAFJUCVAIOS-ZSOIEALJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.72, ALogP 3.48, HBA 4, HBD 1, PSA 50.17, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1ccccc1
InChIKey: LTDDDBKOTWZJAO-FYJGNVAPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1-n1cccc1
InChIKey: ZFABSKIWHBYPGJ-GZTJUZNOSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 17096 nM (pChEMBL 4.769999980926514)
Descriptors: MW 324.3, ALogP 2.74, HBA 6, HBD 1, PSA 102.67, QED 0.44
Compound (SMILES): Oc1oc(-c2ccccc2Br)nc1/C=N/c1ccccn1
InChIKey: OLDXKSBNFBZVJW-GIJQJNRQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.17, ALogP 3.96, HBA 5, HBD 1, PSA 71.51, QED 0.73
Compound (SMILES): c1ccc(N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc1
InChIKey: HFVSKXYROMFJSV-LTGZKZEYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.34, ALogP 3.47, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): COc1cc(/C=N\Nc2nc3ccccc3o2)cc(OC)c1OC
InChIKey: FKVNRRVOINSYRD-ZDLGFXPLSA-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 327.34, ALogP 3.3, HBA 7, HBD 1, PSA 78.11, QED 0.55
Compound (SMILES): C/C(CC(=O)Nc1ccccc1F)=N\NC(=O)Cc1ccc(Cl)cc1
InChIKey: GEQDJJCLFAMFCA-WSDLNYQXSA-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 361.8, ALogP 3.54, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: BFHAEMAYRHSVBH-LZMXEPDESA-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 311.35, ALogP 3.18, HBA 6, HBD 1, PSA 93.31, QED 0.38
Compound (SMILES): CC(C)(C)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.Cl
InChIKey: ZCYVOJHUYUEUEW-AWFSDRIXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.7, ALogP 2.68, HBA 5, HBD 2, PSA 87.76, QED 0.5
Compound (SMILES): FC(F)(F)c1ccccc1/C=N/Nc1ccccn1
InChIKey: QWTCSBKBJCYERN-GIJQJNRQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.24, ALogP 3.55, HBA 3, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)cc1OC
InChIKey: VOADUCNXWYAILJ-ZMOGYAJESA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 2744.35 nM (pChEMBL 5.559999942779541)
Descriptors: MW 408.5, ALogP 3.66, HBA 5, HBD 2, PSA 88.6, QED 0.56
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CCCNc2ccc(C)cc2)c1O
InChIKey: MOUFTZXKPJIVSJ-HZHRSRAPSA-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 351.45, ALogP 3.77, HBA 4, HBD 3, PSA 73.72, QED 0.28
Compound (SMILES): CC(C)/C=N/Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: GKILDZIQWMKYIG-VIZOYTHASA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.25, ALogP 4.63, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): COc1cccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)c1
InChIKey: UIDWEEDDPWUJMC-SFQUDFHCSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 299.29, ALogP 0.46, HBA 7, HBD 2, PSA 97.61, QED 0.8
Compound (SMILES): COc1ccc(-c2c/c(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3o2)cc1
InChIKey: DDEYQXWHUSNBFG-NFFVHWSESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.5, ALogP 5.14, HBA 6, HBD 0, PSA 61.66, QED 0.39
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccsc2)c1C
InChIKey: SEFLPDGXFQMXCS-WLRTZDKTSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 264.38, ALogP 3.19, HBA 4, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(OC)c1OC
InChIKey: UJLHGUOSFNLMBK-VCHYOVAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.36, ALogP 3.03, HBA 6, HBD 2, PSA 80.76, QED 0.54
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)C1c1ccc(O)cc1
InChIKey: NMSFRKGEMRYGAN-OQKWZONESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.4, ALogP 4.36, HBA 5, HBD 2, PSA 79.12, QED 0.8
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N/N=C/c3ccccc3F)CC2)cc1
InChIKey: MSFGVUALBGAALG-OEAKJJBVSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 368.46, ALogP 2.4, HBA 4, HBD 1, PSA 47.94, QED 0.63
Compound (SMILES): Cc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)o1
InChIKey: CCFNMCDSUFVNST-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.3, ALogP 2.89, HBA 6, HBD 1, PSA 76.2, QED 0.59
Compound (SMILES): COC(=O)N/N=C1/C/C(=N\NC(=O)OC)c2ccccc21
InChIKey: QHCFRXZWHKEGQW-YCRUPXPOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.28, ALogP 1.21, HBA 6, HBD 2, PSA 101.38, QED 0.8
Compound (SMILES): C/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc(O)cc1
InChIKey: WUYPIYDVOGKXQL-VXLYETTFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.28, ALogP 4.25, HBA 3, HBD 2, PSA 44.62, QED 0.66
Compound (SMILES): O=C(CCc1ccccc1)NCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: DZHQBJYWFJKPNM-RGVLZGJSSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 341.37, ALogP 1.3, HBA 5, HBD 4, PSA 111.02, QED 0.45
Compound (SMILES): CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2c(C)ccc(OC)c21
InChIKey: SVMANXRCEQIMLV-MRCUWXFGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.46, ALogP 3.31, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(N2CCOCC2)cc1
InChIKey: OJOIAEQPKPGQIW-YZSQISJMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 538.1, ALogP 2.91, HBA 7, HBD 2, PSA 95.5, QED 0.33
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: AUSHKZQFDAGORY-WGOQTCKBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.56, ALogP 4.75, HBA 7, HBD 2, PSA 105.81, QED 0.37
Compound (SMILES): Clc1ccccc1CN1CCN(/N=C/C=C\c2ccco2)CC1
InChIKey: KVKNNWCEKLSEQH-QZMFMALVSA-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 329.83, ALogP 3.75, HBA 4, HBD 0, PSA 31.98, QED 0.78
Compound (SMILES): CNC(=O)/C(C#N)=c1\s/c(=C/C(=O)OC)c(=O)n1-c1ccccc1
InChIKey: DWOXOLJEIWWYBF-VRDXCEGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.36, ALogP -0.73, HBA 7, HBD 1, PSA 101.19, QED 0.74
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/n1cnnc1
InChIKey: ZXCWSHQQPVKZDQ-UGXGCEEVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.13, ALogP 2.55, HBA 4, HBD 0, PSA 43.07, QED 0.81
Compound (SMILES): O=C(O)c1cc(N/N=C/c2c[nH]c3ccccc23)ccc1Cl
InChIKey: PAJNKOSCHOIXQH-DJKKODMXSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.74, ALogP 3.97, HBA 3, HBD 3, PSA 77.48, QED 0.5
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(NCCO)nc12
InChIKey: TXFWUHPJUNROKH-UDWIEESQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.37, ALogP 2.16, HBA 6, HBD 2, PSA 78.99, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N/N=C/c3cccc(O)c3)c([N+](=O)[O-])c2)cc1
InChIKey: TZWNJNJPPPAUGQ-LPYMAVHISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.4, ALogP 4.31, HBA 6, HBD 3, PSA 116.86, QED 0.33
Compound (SMILES): O=C1CC2c3ccccc3CCN2C(=O)C1/C=N/OCc1ccc(C(F)(F)F)cc1
InChIKey: ZCXFSGQWTAFNFC-RPPGKUMJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.4, ALogP 3.92, HBA 4, HBD 0, PSA 58.97, QED 0.43