lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIKey: RZALPUUXZXOVSF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.21, ALogP 2.13, HBA 5, HBD 1, PSA 85.38, QED 0.5
Compound (SMILES): O=C(CCn1cnc2ccccc21)N/N=C/C=C/c1ccccc1
InChIKey: ZIUGHJHEALPELP-YTJXIWKKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 3.24, HBA 4, HBD 1, PSA 59.28, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C(=O)Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2OC)c1
InChIKey: YPVDATJEPPDQEI-AFUMVMLFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.52, ALogP 4.99, HBA 9, HBD 1, PSA 91.27, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)cc1C
InChIKey: GFYCEPSQIJWBML-VULFUBBASA-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 411.51, ALogP 4.63, HBA 5, HBD 1, PSA 72.17, QED 0.39
Compound (SMILES): CCOc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)cc1OC
InChIKey: ZCVMMPCGJARADN-UDWIEESQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.39, ALogP 3.39, HBA 7, HBD 1, PSA 81.52, QED 0.52
Compound (SMILES): Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccccc1O
InChIKey: SUOFHOQQORUHNG-GIDUJCDVSA-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.29, ALogP 0.01, HBA 10, HBD 3, PSA 157.34, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc2ccccc2o1
InChIKey: IQJKGOIRIGLTIV-GIJQJNRQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.29, ALogP 2.93, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccs1
InChIKey: AIVSXWDDGKNAEA-CAOOACKPSA-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 305.33, ALogP 1.77, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(OS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: NASDTVQNDYNDGU-HZHRSRAPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.48, ALogP 3.24, HBA 7, HBD 1, PSA 103.29, QED 0.33
Compound (SMILES): CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: KYKROXBDGHNGPR-AFUMVMLFSA-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 414.89, ALogP 3.04, HBA 4, HBD 3, PSA 99.66, QED 0.37
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/NC(=S)Nc1ccc(F)cc1)CCC2
InChIKey: GDBNSLWPOCNRLO-RELWKKBWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.46, ALogP 4.47, HBA 2, HBD 2, PSA 36.42, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: JXLOCLPCKCBDBS-UZWMFBFFSA-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 501.59, ALogP 5.16, HBA 7, HBD 1, PSA 88.3, QED 0.26
Compound (SMILES): COC(=O)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: AHMXJQJRAOUDND-MHWRWJLKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.47, ALogP 3.55, HBA 7, HBD 1, PSA 66.82, QED 0.68
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1C(=O)O
InChIKey: JHJSSQFJTFBLCX-GIJQJNRQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.44, ALogP 3.24, HBA 6, HBD 2, PSA 91.65, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QPANAFUOHONDFB-OQLLNIDSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): CN(C)CCCNCCCNC(=O)/C(=N\O)c1ccccn1
InChIKey: FYIZVHHLHNVTLQ-RGEXLXHISA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.4, ALogP 0.31, HBA 6, HBD 3, PSA 89.85, QED 0.25
Compound (SMILES): CC1(C)SC(=S)N(/N=C/c2cccnc2)C1N(O)C(=O)NC1CCCCC1
InChIKey: SHYDPHWMDYNOHF-UDWIEESQSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.57, ALogP 3.59, HBA 6, HBD 2, PSA 81.06, QED 0.34
Compound (SMILES): CCCCNc1c(-c2ccc(-c3ccc(C(C)=O)cc3)c(OC)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F
InChIKey: CMAIGDCWBPPJBV-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 427.55, ALogP 6.4, HBA 5, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): Cc1cc(C)n(C(=O)/C(C#N)=N\Nc2ccccc2[N+](=O)[O-])n1
InChIKey: BKMRBYHXWXDJNA-ATVHPVEESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.29, ALogP 2.04, HBA 8, HBD 1, PSA 126.21, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4)n(Cc4ccco4)c3nc12
InChIKey: YXHKFUOUWIEEHN-XAYXJRQQSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.44, ALogP 3.21, HBA 7, HBD 0, PSA 105.66, QED 0.4
Compound (SMILES): COc1ccc2occ(/C=N/c3nc[nH]n3)c(=O)c2c1
InChIKey: NMNSXKFAOKYIND-LHHJGKSTSA-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 270.25, ALogP 1.67, HBA 6, HBD 1, PSA 93.37, QED 0.73
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1O
InChIKey: MBVOWKPTYXIWFT-RIYZIHGNSA-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 304.27, ALogP 0.7, HBA 8, HBD 2, PSA 135.54, QED 0.47
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1cccs1
InChIKey: CTPIXHQGQQOTHF-LVVPDBGKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.36, ALogP 3.19, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): Fc1ccccc1COc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: AUGZUHDWHQVHGW-MFKUBSTISA-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 393.49, ALogP 4.4, HBA 3, HBD 2, PSA 45.65, QED 0.35
Compound (SMILES): COC(=O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OC)c1
InChIKey: JQJSVZFSXUOQJU-AWQFTUOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.78, ALogP 3.76, HBA 5, HBD 1, PSA 69.15, QED 0.62
Compound (SMILES): CCOc1nn(-c2ccccc2)c(O)c1/C=N/CC(=O)OC
InChIKey: XYTHGPIEUBKNKR-CXUHLZMHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.32, ALogP 1.57, HBA 7, HBD 1, PSA 85.94, QED 0.65
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO
InChIKey: NCAQDGYDADRSGW-UJJPUTLFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.4, ALogP 0.92, HBA 8, HBD 3, PSA 117.3, QED 0.44
Compound (SMILES): O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3)sc2=O)c1
InChIKey: AOFOECMGXMCBNK-UFFVCSGVSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 415.86, ALogP 3.07, HBA 6, HBD 2, PSA 100.76, QED 0.48
Compound (SMILES): COCc1cc(C)nc(N/N=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1C#N
InChIKey: VAENRGVUISGSIU-YSURURNPSA-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 424.84, ALogP 4.47, HBA 7, HBD 2, PSA 120.74, QED 0.42
Compound (SMILES): Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21
InChIKey: AMLVKYONAMEFQP-UFFVCSGVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.33, ALogP 2.95, HBA 4, HBD 1, PSA 70.18, QED 0.6
Compound (SMILES): O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(F)cc1)C1CCCO1
InChIKey: FTNAXIHYLYFPCU-ZPHPHTNESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.48, ALogP 1.6, HBA 5, HBD 0, PSA 76.04, QED 0.77
Compound (SMILES): COC(=O)N/N=C/c1cn(Cc2ccccc2F)c2ccccc12
InChIKey: DHLQWQFHIANLKN-KEBDBYFISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.34, ALogP 3.52, HBA 4, HBD 1, PSA 55.62, QED 0.59
Compound (SMILES): [O-][S+]1CC/C(=N\O)c2ccccc21
InChIKey: AJBLNDZWBXQAKI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 195.24, ALogP 1.38, HBA 3, HBD 1, PSA 55.65, QED 0.39
Compound (SMILES): O=C(O)CC/C(=N/NC(=O)CNC(=O)Cc1ccccc1)c1ccccc1
InChIKey: YMCSBEUNRFJUEA-XLNRJJMWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.41, ALogP 1.73, HBA 4, HBD 3, PSA 107.86, QED 0.46
Compound (SMILES): O=C1N=C(N/N=C/c2cccs2)SC1Cc1ccc(Cl)cc1
InChIKey: GHTDLZBRFWMOMW-RQZCQDPDSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.87, ALogP 3.57, HBA 5, HBD 1, PSA 53.82, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)o1
InChIKey: LUJMFLBYDPDPPQ-CAOOACKPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.29, ALogP 2.83, HBA 3, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): O=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3
InChIKey: OUGIOMVGUGKYHZ-DJKKODMXSA-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 310.38, ALogP 2.61, HBA 6, HBD 0, PSA 60.14, QED 0.68
Compound (SMILES): COc1cc(Br)cc(/C=N/c2nc[nH]n2)c1O
InChIKey: IBMAUEQRPGRLIX-UUILKARUSA-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 297.11, ALogP 2.03, HBA 5, HBD 2, PSA 83.39, QED 0.85
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: VXMQWBRDIZCABQ-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.29, ALogP 2.83, HBA 3, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): Cn1nccc1/C=N/NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1
InChIKey: QPJCZQGNFYVGMW-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.34, ALogP 1.34, HBA 8, HBD 1, PSA 120.24, QED 0.41
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: TWRNJZSYIBSWDW-AWQFTUOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.3, ALogP 4.64, HBA 6, HBD 1, PSA 52.3, QED 0.51
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: FEXGDGJDKCAICW-UFFVCSGVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): CC1(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)OCCCO1
InChIKey: GRGQGEXXFPYFLE-ZMOGYAJESA-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 437.32, ALogP 4.57, HBA 5, HBD 1, PSA 69.15, QED 0.51
Compound (SMILES): COc1ccc(/C=N/N=C2/C(=O)Nc3ccccc32)cc1O
InChIKey: BAPNSMDNAUAHSZ-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 2.18, HBA 5, HBD 2, PSA 83.28, QED 0.67
Compound (SMILES): C/C(=N\OCC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1
InChIKey: JASSGMDNSVCUCB-ZVHZXABRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.46, ALogP 4.26, HBA 4, HBD 1, PSA 63.83, QED 0.64
Compound (SMILES): COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCC1CCCO1
InChIKey: ZUQOTSUCEFVBFP-GYHWCHFESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.43, ALogP 3.29, HBA 6, HBD 2, PSA 93.29, QED 0.69
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccccc2F)C1=O
InChIKey: ZANJFXCNXVPZKX-DHRITJCHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.5, ALogP 3.24, HBA 7, HBD 1, PSA 106.58, QED 0.31
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)=C(O)C1
InChIKey: QPUPGTHBRRVVKK-JVWAILMASA-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 531.45, ALogP 2.97, HBA 7, HBD 1, PSA 93.52, QED 0.45
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1
InChIKey: KOSIKBMKZMCOFW-AWQFTUOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.36, ALogP 2.35, HBA 7, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): CCNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: ANCNMIYALYWRQU-SSDVNMTOSA-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 354.45, ALogP 3.65, HBA 3, HBD 2, PSA 41.35, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccncc1
InChIKey: MWRQHPQDTWMPLQ-ZVHZXABRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 3.85, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C1\CCCc2ccccc21
InChIKey: AXXLGSNCGWNDEH-LTGZKZEYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.24, ALogP 4.23, HBA 3, HBD 1, PSA 50.69, QED 0.83
Compound (SMILES): C/C(=N\NC(=O)c1cccnc1)c1c(O)cc(C)oc1=O
InChIKey: CGMWAMNVLRVZPX-CXUHLZMHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.27, ALogP 1.2, HBA 6, HBD 2, PSA 104.79, QED 0.65
Compound (SMILES): COC(=O)c1cc(=O)n(C2CC2)/c(=N/C2CC2)s1
InChIKey: ONQAQPNKXGSGHJ-SEYXRHQNSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.32, ALogP 1.09, HBA 6, HBD 0, PSA 60.66, QED 0.77
Compound (SMILES): COc1ccccc1/C(C)=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C
InChIKey: QRIIRVDZIUDRLO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.4, ALogP 1.52, HBA 10, HBD 2, PSA 146.34, QED 0.48
Compound (SMILES): O=C(N/N=C\c1cccc(F)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIKey: DKNJCCDHMMSAMY-GXHLCREISA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.2, ALogP 3.1, HBA 7, HBD 1, PSA 115.56, QED 0.36
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccccc2OC)c(=O)n1CC(=O)N1CCOCC1
InChIKey: PQNJBECFPBDTKM-JOSACAGISA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.5, ALogP -0.05, HBA 8, HBD 0, PSA 87.07, QED 0.6
Compound (SMILES): Br.CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])c1csc(N)n1
InChIKey: GXTJRVSSXTUCOY-CULRIWENSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.35, ALogP 2.01, HBA 9, HBD 2, PSA 132.74, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: BJFQFDWCPHZXRO-SRZZPIQSSA-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 404.81, ALogP 3.39, HBA 6, HBD 2, PSA 122.93, QED 0.42
Compound (SMILES): CC1CCCC(=C\c2ccccc2)/C1=N/O
InChIKey: SCVPFVRZISYFAS-HFEXRDJISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.3, ALogP 3.72, HBA 2, HBD 1, PSA 32.59, QED 0.56
Compound (SMILES): CCCCCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cccs1
InChIKey: KGISTPCBSYXKIQ-FYWRMAATSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.43, ALogP 4.01, HBA 7, HBD 1, PSA 72.53, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1)c1ccc(Br)cc1
InChIKey: ABILJWYPPYLYFZ-YDZHTSKRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 502.38, ALogP 2.53, HBA 10, HBD 2, PSA 140.35, QED 0.39
Compound (SMILES): COc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1OC
InChIKey: TZOPPNXKOOXDIO-RQZCQDPDSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.32, ALogP 2.29, HBA 7, HBD 1, PSA 92.66, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(F)cc2)s1
InChIKey: SVQURDLVBKBSCP-MXOVAJDFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.37, ALogP 1.8, HBA 3, HBD 1, PSA 49.93, QED 0.92
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)c1ccc(O)cc1
InChIKey: DHWOIIOUSMBGRI-SRZZPIQSSA-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 375.81, ALogP 3.19, HBA 5, HBD 3, PSA 100.02, QED 0.53
Compound (SMILES): COc1ccc(-c2c/c(=N\CCC(=O)O)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: MVDDYVSBIOFKES-DIRYEVLESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.38, ALogP 3.79, HBA 4, HBD 1, PSA 72.03, QED 0.77
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1
InChIKey: MDYIIEVMKVCVON-LDADJPATSA-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 350.44, ALogP 0.6, HBA 6, HBD 2, PSA 75.19, QED 0.34
Compound (SMILES): Sc1nncn1/N=C/c1ccc(Br)cc1
InChIKey: BPJDVCYIMVDSFB-LFYBBSHMSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.15, ALogP 2.21, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): CNC(=S)N/N=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIKey: NPGFNUAMXHYAGM-REZTVBANSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.8, ALogP 2.4, HBA 4, HBD 2, PSA 54.24, QED 0.52
Compound (SMILES): Sc1nnc(-c2cccs2)n1/N=C/c1cccs1
InChIKey: BBSKPRBMKRPTOV-KPKJPENVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.41, ALogP 3.24, HBA 7, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)c(O)c1
InChIKey: KRVYCPBUBLKFCU-QGMBQPNBSA-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 360.83, ALogP 3.41, HBA 7, HBD 2, PSA 75.57, QED 0.55
Compound (SMILES): O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: MDXHYSURFRNFHX-LCUBDLGASA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 312.3, ALogP 2.98, HBA 4, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccccc2)cc1
InChIKey: MFFDJRYGVWMCQY-FOWTUZBSSA-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 224.31, ALogP 3.5, HBA 2, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCCn1ccnc1
InChIKey: QQNOTTBCPMKFHD-DEDYPNTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.42, ALogP 3.14, HBA 8, HBD 1, PSA 111.37, QED 0.26
Compound (SMILES): COC(=O)Oc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1OC
InChIKey: IOKZXRKRJUQFOB-UFFVCSGVSA-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 422.89, ALogP 3.88, HBA 7, HBD 1, PSA 86.22, QED 0.3
Compound (SMILES): N#CCCn1cc(/C=N/O)c(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: CFDUAHOCHWNHJY-FYJGNVAPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.36, ALogP 3.94, HBA 5, HBD 1, PSA 74.2, QED 0.44
Compound (SMILES): Cn1/c(=N\C(=O)c2ccco2)sc2cccc(F)c21
InChIKey: RNZFZOUCXJGUTK-FYWRMAATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.29, ALogP 2.71, HBA 4, HBD 0, PSA 47.5, QED 0.69
Compound (SMILES): COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/O[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JGCNXCRPAZGLSA-NDRLXPTFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 535.62, ALogP 1.68, HBA 11, HBD 2, PSA 154.23, QED 0.18
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccccn1
InChIKey: FTZLTODDAJZVQA-OQLLNIDSSA-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 226.24, ALogP 1.24, HBA 4, HBD 1, PSA 67.24, QED 0.63
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIKey: NEQLEJMXGSDOED-ZBJSNUHESA-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 429.56, ALogP 5.2, HBA 7, HBD 1, PSA 68.12, QED 0.51
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: CHWGXLXOPNVABR-VXLYETTFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.34, ALogP 2.26, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccco2)cc1COc1ccc(F)cc1
InChIKey: DJUNVVHSZCPLCC-WSDLNYQXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.36, ALogP 3.77, HBA 5, HBD 1, PSA 73.06, QED 0.51
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccc(OC)c1
InChIKey: GKLJMKIUYMHWSW-RMLRFSFXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): COc1cc(OC)c(/C=N/NC(N)=S)cc1Br
InChIKey: JSMDSUAJJNISAI-WLRTZDKTSA-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 318.2, ALogP 1.63, HBA 4, HBD 2, PSA 68.87, QED 0.5
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: MHKYAIWHNDLPMK-CXUHLZMHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.74, ALogP 2.28, HBA 5, HBD 1, PSA 89.53, QED 0.52
Compound (SMILES): Oc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1
InChIKey: RRAVVVWWUCHATP-CXUHLZMHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.4, ALogP 2.38, HBA 3, HBD 3, PSA 56.65, QED 0.45
Compound (SMILES): CCOP(=O)(OCC)/C(=N/OC(=O)c1ccccc1C)C(N)=O
InChIKey: FWEGUULLWJWDEZ-DTQAZKPQSA-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 342.29, ALogP 2.22, HBA 7, HBD 1, PSA 117.28, QED 0.33
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)N2CCCCCC2)c1O
InChIKey: JMQMWJSDBBENKB-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 1.25, HBA 5, HBD 2, PSA 91.23, QED 0.5
Compound (SMILES): Oc1c(Br)cccc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: ATALUDPSYPCALV-LRNAUUFOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.1, ALogP 4.3, HBA 3, HBD 2, PSA 44.62, QED 0.27
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Br)s1)c1cccnc1
InChIKey: IUDUWXNWWRJYQM-NVNXTCNLSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.2, ALogP 3.06, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1C
InChIKey: WDPNNNLUNAJNKQ-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.35, ALogP 2.17, HBA 4, HBD 1, PSA 55.62, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2nnc(O)nc2O)cc(OC)c1O
InChIKey: TZRIWAQPVMSAHH-PJQLUOCWSA-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 381.37, ALogP 0.25, HBA 11, HBD 4, PSA 159.28, QED 0.3
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)cc1OC
InChIKey: ZWAOMUGIVYCJTE-ZHACJKMWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.38, ALogP 3.47, HBA 5, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): Oc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1
InChIKey: WUVOBSZNHZDHIR-RQZCQDPDSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.31, ALogP 2.43, HBA 7, HBD 2, PSA 87.7, QED 0.45
Compound (SMILES): CC(C)Cn1c(-c2ccco2)cs/c1=N\c1cccnc1
InChIKey: NPLFLHAQLAAXAS-VLGSPTGOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.4, ALogP 4.09, HBA 5, HBD 0, PSA 43.32, QED 0.73
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc(O)cc2O)n1
InChIKey: MQOAVYBHCVMRBC-YBFXNURJSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 54025 nM (pChEMBL 4.269999980926514)
Descriptors: MW 320.35, ALogP 3.31, HBA 6, HBD 3, PSA 90.63, QED 0.51