lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=O)c2ccsc2)cc1
InChIKey: FAESRNPQGKJMLG-GHRIWEEISA-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 269.33, ALogP 3.23, HBA 5, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: BSYMLBAUOYPUHG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.44, ALogP 3.38, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): Cc1ccc(N2CC(C(=O)N/N=C/c3sccc3C)CC2=O)cc1
InChIKey: AGHJQXVGJCDFDT-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.44, ALogP 2.87, HBA 4, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): COc1cccc(/N=C/c2c[nH]nc2O)c1
InChIKey: UCDDICLHFYMDKK-WUXMJOGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.23, ALogP 1.87, HBA 4, HBD 2, PSA 70.5, QED 0.77
Compound (SMILES): Fc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1F
InChIKey: PBNOFRNDWOUJHM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.26, ALogP 3.29, HBA 3, HBD 2, PSA 53.07, QED 0.57
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2cccs2)cc1
InChIKey: QWELGMUGFFBQHL-NTEUORMPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.39, ALogP 3.23, HBA 4, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1
InChIKey: OSKMCGGZIXNWFU-GZTJUZNOSA-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 336.42, ALogP 0.52, HBA 5, HBD 3, PSA 86.19, QED 0.4
Compound (SMILES): CC1CCN(Cc2c(C(=O)N/N=C/c3cc(Br)ccc3O)nnn2-c2nonc2N)CC1
InChIKey: HVORMKASIWAKGX-LSFURLLWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 504.35, ALogP 1.7, HBA 11, HBD 3, PSA 160.58, QED 0.34
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIKey: PESAKLYUWLBBTB-LPYMAVHISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.45, ALogP 4.75, HBA 6, HBD 2, PSA 79.51, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIKey: YOSCHXBWQNRKNN-VXLYETTFSA-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 294.31, ALogP 3.13, HBA 5, HBD 2, PSA 71.53, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIKey: UALNEMJMMJGVKT-OKCVXOCRSA-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 587.5, ALogP 5.19, HBA 8, HBD 1, PSA 94.17, QED 0.12
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1sc2ccccc2c1Cl
InChIKey: BRIUVTIZTSCDEQ-CAOOACKPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.77, ALogP 3.65, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CCC(CC)=N/N=C/c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12
InChIKey: DVJLWRRGZDRSCE-CIAFOILYSA-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 367.45, ALogP 3.58, HBA 6, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c(O)c1
InChIKey: BBDHEHVDSCDJAO-RGVLZGJSSA-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 335.36, ALogP 3.43, HBA 5, HBD 2, PSA 87.72, QED 0.56
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: XLDWYNYOMHTUPU-ZVHZXABRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.57, ALogP 5.34, HBA 8, HBD 1, PSA 60.89, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc(F)c1
InChIKey: XBTBHSBTLSZTCX-WOJGMQOQSA-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 317.32, ALogP 2.02, HBA 5, HBD 1, PSA 67.07, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(CC(=O)Nc3ccccc3)CC2)=C(O)C1
InChIKey: UREKUASGWDBKQW-LFVJCYFKSA-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 412.53, ALogP 2.51, HBA 6, HBD 2, PSA 85.24, QED 0.67
Compound (SMILES): O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: ZHXVSCBJIVQABK-UFFVCSGVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.41, ALogP 2.69, HBA 6, HBD 1, PSA 66.82, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)o1
InChIKey: GWGKWYAIDWDWPG-REZTVBANSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.28, ALogP 2.23, HBA 4, HBD 2, PSA 83.28, QED 0.56
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Cl)s1)c1cccnc1
InChIKey: NEPNLKIYIHRXKX-NVNXTCNLSA-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 279.75, ALogP 2.95, HBA 4, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)c1
InChIKey: RUKKEFAYSXWWSO-MASIZSFYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.83, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.47
Compound (SMILES): Cc1ccc(/C=N\NC(=O)c2cncc(Br)c2)o1
InChIKey: ZHOJEVOJNVGNOQ-CHHVJCJISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.13, ALogP 2.51, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(N=Nc3ccccc3)ccc2O)[nH]n1
InChIKey: MYRZXWUXBILNBB-IEDMXBAFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.37, ALogP 3.6, HBA 6, HBD 3, PSA 115.09, QED 0.37
Compound (SMILES): Cc1ccsc1/C=N/NC(=S)NCCc1ccccc1
InChIKey: FBULINZOZSYALK-GZTJUZNOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.46, ALogP 3.1, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1O
InChIKey: JVRRHYBNELEXSM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.4, ALogP 3.13, HBA 4, HBD 3, PSA 90.79, QED 0.38
Compound (SMILES): C/C(=N\Nc1nccnc1Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: DHDLQDCAFBQSMM-LZYBPNLTSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.7, ALogP 2.87, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): CC(/C=C1\NC(=S)NC1=O)=C\c1ccccc1
InChIKey: OPQKJTOYYQZONP-BGZVTZOUSA-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 244.32, ALogP 1.98, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)N/N=C/c1ccc2c(c1)OCO2
InChIKey: IXGCYANJVZKTHL-DNTJNYDQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.31, ALogP 1.43, HBA 5, HBD 2, PSA 89.02, QED 0.63
Compound (SMILES): CSc1nncc(/C(C)=N\Nc2ccccc2)n1
InChIKey: YALMAOZXWDQBIS-DHDCSXOGSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.34, ALogP 2.43, HBA 6, HBD 1, PSA 63.06, QED 0.52
Compound (SMILES): CC1C/C(=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)CC(C)(C)C1
InChIKey: UCSKEKJYZDOXDJ-DIBXZPPDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.58, ALogP 5.79, HBA 4, HBD 2, PSA 70.14, QED 0.41
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCN2CCCC2=O)cc1C
InChIKey: QOZWSCBQMMDZSI-BZZOAKBMSA-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 406.56, ALogP 4.47, HBA 5, HBD 0, PSA 50.49, QED 0.61
Compound (SMILES): Cc1c(/N=C/C=C/c2ccccc2)cnn1C
InChIKey: RZKONRBUXFZTJI-UJHPFZFGSA-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 225.29, ALogP 3.14, HBA 3, HBD 0, PSA 30.18, QED 0.74
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)c(OC)c1
InChIKey: BHIUFNZKXFDGDQ-RGVLZGJSSA-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 366.43, ALogP 3.05, HBA 8, HBD 1, PSA 86.45, QED 0.53
Compound (SMILES): C/C(CC(=O)NC1CCCCC1)=N\NC(=O)COc1ccc(C)cc1Br
InChIKey: WDYKGOOMWAPYTP-HYARGMPZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.34, ALogP 3.47, HBA 4, HBD 2, PSA 79.79, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\C(=O)c3ccco3)N1CC2
InChIKey: WGGNKLWMPCYJNG-FCDQGJHFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.4, ALogP 3.42, HBA 5, HBD 0, PSA 88.06, QED 0.81
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1Cl
InChIKey: STFJWRJQXBOAKC-NDENLUEZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.8, ALogP 3.28, HBA 7, HBD 0, PSA 94.27, QED 0.34
Compound (SMILES): O/N=C(\c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: FYOHMKXNOOSMNU-RGVLZGJSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.11, ALogP 4.63, HBA 3, HBD 1, PSA 45.48, QED 0.49
Compound (SMILES): COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccccc1F
InChIKey: SOMNFVYIJHIZQX-OGLMXYFKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.57, ALogP 4.24, HBA 9, HBD 1, PSA 88, QED 0.35
Compound (SMILES): O=C(O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccccc2)cc1
InChIKey: ISMLBMOCJICDPO-RWEWTDSWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.42, ALogP 4, HBA 5, HBD 3, PSA 112.13, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIKey: BQUUTNOUIXDXTN-NJNXFGOHSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.47, ALogP 3.77, HBA 6, HBD 2, PSA 105.06, QED 0.59
Compound (SMILES): CCOc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: OHKLZJIMESJKFG-LFIBNONCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.3, ALogP 3.44, HBA 5, HBD 1, PSA 76.76, QED 0.5
Compound (SMILES): CC1(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)CC1(Br)Br
InChIKey: OJMKDDVNHXYWDF-YIXHJXPBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.01, ALogP 2.53, HBA 5, HBD 1, PSA 97.74, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2ccccc2c1
InChIKey: UNECYWUZUSMZTQ-LFVJCYFKSA-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 449.56, ALogP 4.86, HBA 5, HBD 2, PSA 87.63, QED 0.33
Compound (SMILES): C=CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OC
InChIKey: CJMPKOBKQIVARG-CPNJWEJPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 1, PSA 63.16, QED 0.45
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=N/c2ccccc2)c1O
InChIKey: NNZAAVIYYYNWKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.3, ALogP 2.96, HBA 4, HBD 2, PSA 74.68, QED 0.66
Compound (SMILES): C/C(=N/N1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: QFCSRGFPAOMMAE-RGEXLXHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.37, ALogP 2.54, HBA 6, HBD 0, PSA 74.87, QED 0.49
Compound (SMILES): COc1cc(/C=N\Nc2cc(=O)n(C)c(=O)n2C)ccc1O
InChIKey: HGWUMYPJGYEPAV-NVNXTCNLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.31, ALogP 0.24, HBA 8, HBD 2, PSA 97.85, QED 0.62
Compound (SMILES): C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: GFUVCRKEKDTQLI-XSFVSMFZSA-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 358.83, ALogP 3.79, HBA 5, HBD 0, PSA 61.98, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccccc1Br)N/N=C/c1ccccc1O
InChIKey: AHZPXGAXUBZKJV-DJKKODMXSA-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 376.21, ALogP 2.03, HBA 4, HBD 3, PSA 90.79, QED 0.55
Compound (SMILES): CCc1nnc(N/N=C/c2cc(C)c(C)cc2C)n1N
InChIKey: NELCTAOERDCTBT-LZYBPNLTSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.36, ALogP 1.93, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCOc2ccccc2C)cc1OC
InChIKey: SFWJOSOXBFQRSM-DEDYPNTBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.4, ALogP 2.93, HBA 5, HBD 1, PSA 69.15, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccccc1/C=N\O
InChIKey: JNCUWKUUGNHOQU-UVTDQMKNSA-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 261.3, ALogP 2.33, HBA 4, HBD 1, PSA 66.73, QED 0.52
Compound (SMILES): CC1(C)CC(=O)C/C(=N/Nc2nc3ccccc3s2)C1
InChIKey: AYLWTBMUJJNAHR-YVLHZVERSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.39, ALogP 3.84, HBA 5, HBD 1, PSA 54.35, QED 0.85
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1
InChIKey: HBVFSUVRAAPAKQ-UFFVCSGVSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 375.21, ALogP 5.4, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): Clc1ccccc1-c1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)o1
InChIKey: KHTYDQYVLFLSAC-WSDLNYQXSA-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 375.82, ALogP 4.9, HBA 6, HBD 1, PSA 76.2, QED 0.4
Compound (SMILES): O=C(N/N=C/C(Br)=C\c1ccccc1)c1[nH]nc2c1CCC2
InChIKey: YOXLOCCSYKQCIW-QLEPDINUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.23, ALogP 3.05, HBA 3, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: GUYMOPXWLZRBRY-DEDYPNTBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3571 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.41, ALogP 2.02, HBA 8, HBD 1, PSA 134.22, QED 0.44
Compound (SMILES): COc1ccc(O)c(/C=N/N=C2/C(=O)Nc3ccccc32)c1
InChIKey: MPFWWEVVMHNDJX-RQZCQDPDSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 295.3, ALogP 2.18, HBA 5, HBD 2, PSA 83.28, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2cccc(F)c2)[nH]n1
InChIKey: VANUOXRZSQCHIQ-NUGSKGIGSA-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 524.14, ALogP 4.37, HBA 5, HBD 2, PSA 96.44, QED 0.22
Compound (SMILES): COC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1O
InChIKey: FMEKAFYNQPCHFL-ZSOIEALJSA-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 274.28, ALogP 1.58, HBA 6, HBD 2, PSA 88.74, QED 0.66
Compound (SMILES): N#C/C(=C(/O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1
InChIKey: UHUDATOASYMVBS-SSZFMOIBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.33, ALogP 2.65, HBA 5, HBD 2, PSA 110.08, QED 0.43
Compound (SMILES): C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccccc1O
InChIKey: SUGSFOMDCDUYPN-YDZHTSKRSA-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 422.51, ALogP 3.02, HBA 8, HBD 3, PSA 104.43, QED 0.2
Compound (SMILES): Cc1ccc(-c2ccc(/C=N\NC(=O)C3C(=O)NCC3c3ccccc3)o2)cc1Cl
InChIKey: YGJVACXHSXLFJY-ZRGSRPPYSA-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 421.88, ALogP 3.89, HBA 4, HBD 2, PSA 83.7, QED 0.37
Compound (SMILES): COc1cc(/C=N/OCC(=O)NC2CCCCC2C)ccc1OCc1ccc(Cl)cc1
InChIKey: LSDGMVNKTSYDPM-VULFUBBASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.96, ALogP 4.97, HBA 5, HBD 1, PSA 69.15, QED 0.44
Compound (SMILES): COc1ccc(/C=N\NC(=O)C2=NNC(=O)C2C)cc1
InChIKey: CTZPLJPITDBMHQ-AUWJEWJLSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP 0.27, HBA 5, HBD 2, PSA 92.15, QED 0.61
Compound (SMILES): Oc1ccc(/C=N/Nc2ncc(Br)cn2)cc1
InChIKey: JFZIDMHGGLTRKJ-PJQLUOCWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.12, ALogP 2.39, HBA 5, HBD 2, PSA 70.4, QED 0.67
Compound (SMILES): Cc1c(/C=N/Nc2ccc(C(=O)O)cc2)c2ccccc2n1C
InChIKey: OBUSGVGUBNMRSQ-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.35, ALogP 3.63, HBA 4, HBD 2, PSA 66.62, QED 0.57
Compound (SMILES): Cc1c(/N=C/C=C(/O)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: JMUWRXINSCCJJQ-BIWDTAPOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.42, ALogP 3.85, HBA 6, HBD 1, PSA 59.52, QED 0.58
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)c1cc(Cl)ccc1O
InChIKey: UILGZOPYAIEXTJ-ZUCBPKHASA-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 304.73, ALogP 3.46, HBA 4, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccccc1Br
InChIKey: UXAVEGZAUVEVFY-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.28, ALogP 4.65, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccccc1Cl
InChIKey: AZLNGQGXOPSNFW-NHDPSOOVSA-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 399.79, ALogP 4.18, HBA 6, HBD 1, PSA 106.97, QED 0.36
Compound (SMILES): Cc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)o1
InChIKey: GCAHYSLVENLHEM-PXLXIMEGSA-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 333.44, ALogP 3.89, HBA 4, HBD 0, PSA 31.98, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1cc2ccccc2o1
InChIKey: RZLAKUPDZHXCCR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.19, ALogP 3.69, HBA 5, HBD 1, PSA 73.06, QED 0.55
Compound (SMILES): C=C(C)CNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: NHGOPUUUGHBRSD-LDADJPATSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.45, ALogP 1.9, HBA 4, HBD 2, PSA 48.89, QED 0.38
Compound (SMILES): C/C(=N/NC(=O)c1ccc(C)s1)c1cccc(NC(=O)c2ccoc2C)c1
InChIKey: BHSFDRQPBZJNFT-XKZIYDEJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.46, ALogP 4.36, HBA 5, HBD 2, PSA 83.7, QED 0.51
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1ccc(O)cc1O
InChIKey: ZYQASNIFBHUEQK-KEBDBYFISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.32, ALogP 2.88, HBA 5, HBD 2, PSA 90.2, QED 0.56
Compound (SMILES): C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccc(C)cc1
InChIKey: UAINUBDTHATBDY-SDNWHVSQSA-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 344.25, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Cc1csc(N/N=C\c2cccnc2)n1
InChIKey: YPGIPIUERQQZJE-SDQBBNPISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 218.29, ALogP 2.29, HBA 5, HBD 1, PSA 50.17, QED 0.63
Compound (SMILES): COc1ccc2c(c1)/C(=N/OC(=O)c1cccs1)CCC2
InChIKey: MZHMVWMBMDXKDS-SAPNQHFASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.37, ALogP 3.65, HBA 5, HBD 0, PSA 47.89, QED 0.64
Compound (SMILES): COc1ccc(O)c(/C=N/n2c(-c3ccco3)cs/c2=N\c2cccnc2)c1
InChIKey: MWZIOKXOSPAGBC-JOVIJJHYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  49700 nM (pChEMBL 4.303999900817871)
Descriptors: MW 392.44, ALogP 4.03, HBA 8, HBD 1, PSA 85.14, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1ccccc1[N+](=O)[O-]
InChIKey: GBUMCARXCBFGJJ-VGOFMYFVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/c2ccc(C)o2)c1
InChIKey: UOINCVLWYNHVCT-CXUHLZMHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.37, ALogP 3.33, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cc1ccn(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n1
InChIKey: DEDZKERIPTWHNE-VGOFMYFVSA-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 303.28, ALogP 0.96, HBA 7, HBD 2, PSA 122.65, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2C1/C=C/c1ccccc1
InChIKey: RHJCNONRUZIWBT-WULFHVAMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.57, ALogP 3.39, HBA 8, HBD 0, PSA 86.96, QED 0.39
Compound (SMILES): C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QCUJIDNOWTUNML-SFQUDFHCSA-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 361.36, ALogP 0.39, HBA 6, HBD 1, PSA 125.22, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21
InChIKey: JWAQORJPHTYIDD-ZBJSNUHESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.5, ALogP 2.85, HBA 8, HBD 1, PSA 114.73, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1cccc(OC)c1
InChIKey: HAVMUTBUJTZUNH-SFQUDFHCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.48, ALogP 2.4, HBA 8, HBD 0, PSA 83.03, QED 0.59
Compound (SMILES): CC1CN=C(/C=C(\O)c2ccc(Br)cc2)C(=O)N1
InChIKey: NROHOUZEFIIDQP-SDQBBNPISA-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 309.16, ALogP 2.31, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): C/C(=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1)c1ccco1
InChIKey: HLNBXZMBXXJDFE-PXNMLYILSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.24, ALogP 3.65, HBA 5, HBD 2, PSA 83.28, QED 0.54
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\Cc1ccccc1
InChIKey: WBADSTOPZUIVRP-SAPNQHFASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.28, ALogP 3.15, HBA 5, HBD 1, PSA 88.87, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1OC
InChIKey: SRSYTGMZMWCIQV-LVBIJHPESA-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 357.37, ALogP 1.58, HBA 6, HBD 2, PSA 102.16, QED 0.42
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cccs3)CC2)cc1
InChIKey: KTICDNVNKNXAPN-QGOAFFKASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.44, ALogP 3.21, HBA 4, HBD 0, PSA 18.84, QED 0.81