lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1
InChIKey: BVMKOBOMBVTUNS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.51, ALogP 4.47, HBA 4, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1C
InChIKey: KEAFFWMGIPHANE-BKUYFWCQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): CCN(CCCl)Cc1ccccc1Br
InChIKey: SDJLVPMBBFRBLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 276.61, ALogP 3.51, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C=CC=C/C1=C1\SC(=S)N(C2CCCCC2)C1=O
InChIKey: JZWDBAFLFRXWBE-OUKQBFOZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.46, ALogP 3.41, HBA 4, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): Cc1cc(-c2nnc(S)n2CC(C)C)cs1
InChIKey: QULQXWHMKKYITQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.4, ALogP 3.26, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1c(F)cccc1F
InChIKey: RFXMJZHGUDWYTG-UHFFFAOYSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 424, ALogP 2.86, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): Cc1cc(-c2cccs2)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12
InChIKey: PGRAQLFZSOLKJK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.38, ALogP 2.86, HBA 5, HBD 2, PSA 78.61, QED 0.57
Compound (SMILES): Cc1csc(NC(=O)c2cc(C)oc2C)n1
InChIKey: UKRYKVHVAPAESH-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.3, ALogP 2.91, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIKey: WKLQFYAOQZOWCJ-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.39, ALogP 2.93, HBA 8, HBD 1, PSA 149.1, QED 0.51
Compound (SMILES): CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)c1
InChIKey: QGPVBOLNRLRVIC-XTQSDGFTSA-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 413.5, ALogP 3.68, HBA 6, HBD 1, PSA 80.23, QED 0.78
Compound (SMILES): COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc21
InChIKey: QLONHPGZNDYKPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.4, ALogP 1.3, HBA 8, HBD 2, PSA 114.62, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)CC2)cc1
InChIKey: WOJRATVIFYWXPQ-UHFFFAOYSA-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 478.57, ALogP 3.57, HBA 8, HBD 0, PSA 87.92, QED 0.48
Compound (SMILES): c1ccc(CCNc2c3c(nc4ncnn24)CCC3)cc1
InChIKey: VIDCAHIAPDIEDU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.35, ALogP 2.27, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XSXJBYCQORKWND-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.46, ALogP 2.05, HBA 5, HBD 2, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1
InChIKey: SNNUXGTWKBJVKO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.37, ALogP 2.94, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): COc1ccccc1N=Nc1ccc(O)c2ncccc12
InChIKey: AUXMPHHXGBWWAS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21
InChIKey: DPUQGOUSSNHWPQ-ZVBGSRNCSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 463.52, ALogP 4.63, HBA 7, HBD 1, PSA 89.87, QED 0.56
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2c(Cl)cccc2Cl)c1=O
InChIKey: VFOSRFDVESBRRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.67, ALogP 5.4, HBA 3, HBD 0, PSA 45.79, QED 0.6
Compound (SMILES): CCC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: SIMJYJFBVOCOOU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 330.23, ALogP 3.79, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: UWHPFLBZUAKXBR-UHFFFAOYSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 318.37, ALogP 2.51, HBA 4, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2nc3ccccc3c(=O)n2O)cc1
InChIKey: PWFAHJNZVNEWQK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 263.26, ALogP 2.17, HBA 5, HBD 1, PSA 78.91, QED 0.68
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccccc2)c1
InChIKey: YJILZUDFTTVEEA-ISKFKSNPSA-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 425.49, ALogP 4.35, HBA 5, HBD 0, PSA 62.21, QED 0.62
Compound (SMILES): Cc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1
InChIKey: IBCRIDOPYUHQKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.31, ALogP 3.82, HBA 5, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCN1CCOCC1
InChIKey: UKLIYYDIMLDEAZ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.47, ALogP 3.54, HBA 7, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: XMTGLCZMWMPEAN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.37, ALogP 1.46, HBA 7, HBD 1, PSA 131.99, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccc(Br)cc13)N(C1CCCCC1)CC2.O=C(O)C(=O)O
InChIKey: MCSSUBTVJCNDPE-UHFFFAOYSA-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 346.27, ALogP 4.27, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): COc1ccc(N(CC(=O)N2c3ccccc3CC2C)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: YNISGCKGVHTZLL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.54, ALogP 3.47, HBA 6, HBD 0, PSA 92.95, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2N)cc1
InChIKey: BLZJBFVSORKWST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 1, PSA 65.46, QED 0.74
Compound (SMILES): Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(F)ccc21.[I-]
InChIKey: ODIHIORIHARCMW-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.33, ALogP 3.31, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NCc2ccco2)cc1
InChIKey: OKDYHXLNLTUQNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.35, ALogP 3.9, HBA 2, HBD 2, PSA 54.27, QED 0.89
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1
InChIKey: QEOOKQLPNSLSAJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 514.07, ALogP 5.88, HBA 5, HBD 2, PSA 60.5, QED 0.29
Compound (SMILES): Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC2CCCC(C)C2C)n1
InChIKey: MCIRLFAXLUNNCG-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.58, ALogP 4.61, HBA 8, HBD 1, PSA 111.43, QED 0.36
Compound (SMILES): O=c1c2ccccc2oc2nc(-c3ccco3)n(-c3ccccc3)c(=O)c12
InChIKey: BHWNHSFZODMJMN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.34, ALogP 3.75, HBA 6, HBD 0, PSA 78.24, QED 0.45
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2ncc(Br)cn2n1
InChIKey: QYYVRMIJQNMELK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.13, ALogP 3.02, HBA 4, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): Cc1nn(CC(=O)NCc2ccccc2Cl)c(C)c1[N+](=O)[O-]
InChIKey: VNXQAKPNTDGNJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.75, ALogP 2.38, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)o2)cc1
InChIKey: DCLZZEVHBZFHON-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 468.58, ALogP 3.84, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): CC(C)(C)c1cc2cccnc2n1Cc1cccc(Cl)c1
InChIKey: IELAQAWKOGSVIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.82, ALogP 5.04, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)OC(C)C
InChIKey: ZOWLSIPACNYHEW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.47, ALogP 4.5, HBA 5, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: QFOLMPFZCVBCTJ-HAVVHWLPSA-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 476.53, ALogP 4, HBA 6, HBD 2, PSA 117.72, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CCCN1S(=O)(=O)c1cccs1
InChIKey: KZLQEKUVPVPMNK-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.33, ALogP 3.3, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCc1cc2c(SCC(=O)N(CC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)ncnc2s1
InChIKey: IKLCUSCNODDJJL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 496.62, ALogP 2.88, HBA 9, HBD 2, PSA 126.97, QED 0.28
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(C)cc1
InChIKey: PAWMDFURAZONCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.5, ALogP 4.78, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: VHRBBHDYPCTIMR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 1.39, HBA 7, HBD 2, PSA 101.48, QED 0.37
Compound (SMILES): O=C1NC(c2ccco2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3
InChIKey: UKSLYZYXDRYUGK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.46, ALogP 3.75, HBA 5, HBD 2, PSA 57.51, QED 0.74
Compound (SMILES): Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
InChIKey: SHGFQSFSJDFZLK-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.45, ALogP 4.41, HBA 4, HBD 0, PSA 63.66, QED 0.64
Compound (SMILES): CCCCSc1nnc(-c2ccc(C)cc2)o1
InChIKey: JPAWHIGGTVOTJC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.35, ALogP 3.94, HBA 4, HBD 0, PSA 38.92, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(C)C(=O)C3[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1
InChIKey: IWLUPCVOQHTKBO-NRVWMRPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 545.55, ALogP 1.26, HBA 9, HBD 1, PSA 133.76, QED 0.33
Compound (SMILES): O=C1CC2(CCCCC2)Oc2ccc(OCC(=O)N3CCOCC3)cc21
InChIKey: GPBOKDZHLBJFAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.42, ALogP 2.59, HBA 5, HBD 0, PSA 65.07, QED 0.83
Compound (SMILES): CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1
InChIKey: GURONSBEPSPNLT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.54, ALogP 3.62, HBA 7, HBD 0, PSA 75.45, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2CCc2ccccc2)n(C)c1=O
InChIKey: JKYQSQPOROKTBD-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.42, ALogP 1.88, HBA 8, HBD 1, PSA 86.99, QED 0.55
Compound (SMILES): CCn1c(S)nnc1CSCc1c(Cl)cccc1Cl
InChIKey: MZLUKFIIDUVGRL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 334.3, ALogP 4.33, HBA 5, HBD 1, PSA 30.71, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cccn1-c1ccc(OC(F)(F)F)cc1
InChIKey: DSKGLNGWHMOQJN-SFQUDFHCSA-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 370.33, ALogP 4.87, HBA 3, HBD 1, PSA 43.26, QED 0.67
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: FEOXOAFGXVOCBM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.54, ALogP 3.01, HBA 6, HBD 2, PSA 66.41, QED 0.55
Compound (SMILES): Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c1C
InChIKey: TWCMMDYFHNLAHJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.44, ALogP 3.29, HBA 6, HBD 1, PSA 85.57, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3ccc(C)cc3)c(C)c2c1
InChIKey: IWCIOFDUBLCTDD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.53, ALogP 4.01, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): CSC(SC)=C(C#N)C(=O)c1ccccc1
InChIKey: WPJMZDZXZRCHOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.36, ALogP 3.33, HBA 4, HBD 0, PSA 40.86, QED 0.47
Compound (SMILES): CCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2nc1O
InChIKey: FKIJJURFHQMUJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.62, ALogP 5.57, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: BIWZPJKUJSDXGE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.44, ALogP 1.77, HBA 9, HBD 2, PSA 124.17, QED 0.55
Compound (SMILES): COc1ccc(CSc2nc3ccncc3n2CC(=O)Nc2ccc(C)c(F)c2)cc1
InChIKey: UKQQKJQATDJRHO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.51, ALogP 4.82, HBA 6, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): C=C(C=O)CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)CC5OC5C4OC3CC2O1
InChIKey: XXPMBLWPRXRSBN-MNLYNUCISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 911.09, ALogP 4.68, HBA 15, HBD 1, PSA 168.43, QED 0.18
Compound (SMILES): N#C/C(C(=O)NCc1ccccc1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21
InChIKey: RZEFXBGRZWOQKL-ZZEZOPTASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.47, ALogP 3.49, HBA 5, HBD 2, PSA 94.35, QED 0.51
Compound (SMILES): CC1OC(NCCc2ccccc2)C(O)C(O)C1O
InChIKey: WEASWRDFMRNHED-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 160.51 nM (pChEMBL 6.789999961853027)
Descriptors: MW 267.32, ALogP -0.35, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1
InChIKey: XSOAGLJGAHVYSG-BQYQJAHWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 231.68, ALogP 3.56, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIKey: MHJKJVIBZMTWEZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.44, ALogP 4.44, HBA 7, HBD 0, PSA 87.86, QED 0.4
Compound (SMILES): CC(C)(C)C1=CC=C(C(C)(C)C)C(=O)C1=O
InChIKey: YYBNZCMLHZKAKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): c1csc(-c2ccnc3ncnn23)c1
InChIKey: JEOSZQXJBIJVHX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 202.24, ALogP 1.85, HBA 5, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): CCOc1ccc(CCNc2cc(C)nc3ncnn23)cc1OCC
InChIKey: SOMDXQCRCRLJNX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.42, ALogP 2.88, HBA 7, HBD 1, PSA 73.57, QED 0.68
Compound (SMILES): CC1(C(=O)NCC2CC2)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIKey: QFAWJSWNBLXVGD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCOCC4)ccc3n2)CC1
InChIKey: YLMVOQOLFNECEM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.56, ALogP 2.71, HBA 5, HBD 1, PSA 43.87, QED 0.8
Compound (SMILES): Cn1ncc2c(Nc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)nc21
InChIKey: HRCYEQFRHAXCRH-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.26, ALogP 5.16, HBA 6, HBD 2, PSA 67.66, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIKey: JJTYUDUQOXRRFV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.6, ALogP 3.99, HBA 2, HBD 1, PSA 49.93, QED 0.68
Compound (SMILES): N#C/C(=C\Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)CCl
InChIKey: PIAOTOMJUFWRTC-CSKARUKUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.19, ALogP 5.17, HBA 5, HBD 1, PSA 75.01, QED 0.4
Compound (SMILES): Cl.O=S(=O)(c1cccs1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: HZQIEVCRAFDNSB-ZFXMFRGYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.49, ALogP 2.77, HBA 4, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COc1ccccc1Cn1nnc2c(O)nc(C3CCN(C(=O)c4ccc(C)cc4)CC3)nc21
InChIKey: VRTFGHPYBQPDIG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.52, ALogP 3.31, HBA 8, HBD 1, PSA 106.26, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)Nn2cnnc2)cc1
InChIKey: SXGIJRWQTBRQDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.39, ALogP 1.83, HBA 5, HBD 2, PSA 71.84, QED 0.83
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)Nc3nccs3)cc1CO2
InChIKey: LXWSVACEMGVMNE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.42, ALogP 4.32, HBA 5, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: UCTNZKRMDXDADH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.62, ALogP 5.05, HBA 4, HBD 2, PSA 53.96, QED 0.5
Compound (SMILES): CCCCCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: HJTGYRFUCSHITO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.6, ALogP 5.76, HBA 7, HBD 1, PSA 107.09, QED 0.27
Compound (SMILES): CCOc1ccccc1NC(=O)C(NCC1(N2CCCCC2)CCCCC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: NRLUFQQPCNQKEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.64, ALogP 5.54, HBA 4, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): c1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: YNKSRHHSSCCNQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.5, ALogP 4.68, HBA 5, HBD 0, PSA 32.26, QED 0.52
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3)c2n1
InChIKey: FLJGBOFFLPKDOI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.31, ALogP 2.91, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)cc1
InChIKey: TZXOIYNIEIUYLQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.58, ALogP 5.91, HBA 3, HBD 2, PSA 53.43, QED 0.34
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1
InChIKey: WGDLKKMGZLAZSL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP 3.6, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): CCOc1ccc(C(=O)CC(NCc2cccs2)C(=O)O)cc1
InChIKey: GRORFTPGAGTHHN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.41, ALogP 2.96, HBA 5, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): Cc1nn2c(O)c(C#N)c(-c3ccccc3)nc2c1-c1ccccc1
InChIKey: AYACDALNRIPSDI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.36, ALogP 3.95, HBA 5, HBD 1, PSA 74.21, QED 0.61
Compound (SMILES): OC1CCCN(Cc2c3ccccc3cc3ccccc23)C1
InChIKey: KEEPUOQJKDMRFV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.39, ALogP 3.95, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: QBNQZYSYEDBAIE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.24, ALogP 2.02, HBA 4, HBD 3, PSA 111.9, QED 0.74
Compound (SMILES): Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccco2)cc1C
InChIKey: KUNLTYIHJQLPQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.37, ALogP 4.65, HBA 4, HBD 0, PSA 76.59, QED 0.5