lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)C2COc3ccccc3O2)C(C)(C)c2ccccc21
InChIKey: AEYNIXBPOYMAJR-MTJSOVHGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.25, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: XRAMELGLVGBGDK-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.49, ALogP 3.48, HBA 6, HBD 1, PSA 86.11, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1
InChIKey: OMMCLSTYKQPZHQ-NWDGAFQWSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 18490 nM (pChEMBL 4.730000019073486)
Descriptors: MW 305.33, ALogP 2.31, HBA 4, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(c2c(N3CC=C(c4ccccc4)CC3)c(=O)c2=O)CC1
InChIKey: LPBRBXJJQDZIEJ-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 395.46, ALogP 1.85, HBA 6, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): COC(CN1CCc2c(C)nc3c(C#N)cnn3c21)OC
InChIKey: ROKGRWXPJCLASC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.32, ALogP 0.89, HBA 7, HBD 0, PSA 75.68, QED 0.78
Compound (SMILES): Cl.NCCSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: DDRXLYUKYLSEKB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 319.21, ALogP 2.32, HBA 4, HBD 1, PSA 63.4, QED 0.87
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccs3)C(c3nnnn3C3CCCC3)C(C)C)c(O)nc12
InChIKey: RUSMMCWHLBQXAL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.65, ALogP 5.81, HBA 8, HBD 1, PSA 79.96, QED 0.35
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)n1
InChIKey: LYOHICMRPDFTTK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.39, ALogP 5.18, HBA 6, HBD 1, PSA 67.77, QED 0.42
Compound (SMILES): O=C(C1CCN(CCCc2ccccc2)CC1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: WZZVLZJQYDYOBT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.47, ALogP 3.34, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)Nc1cc(C)ccc1C
InChIKey: JFWDPHOIKWYTHA-LBPRGKRZSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.42, ALogP 2.72, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CCc1c(C)nc2c(-c3ccccc3)cnn2c1O
InChIKey: APKHKYXVXKVFQO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 3386 nM (pChEMBL 5.46999979019165)
Descriptors: MW 253.31, ALogP 2.97, HBA 4, HBD 1, PSA 50.42, QED 0.76
Compound (SMILES): Cc1cccc(-c2nnc(SCc3cc(=O)c4cccc(Cl)c4[nH]3)n2C)c1
InChIKey: VGQBDXLDWGJQSP-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.9, ALogP 4.58, HBA 5, HBD 1, PSA 63.57, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc1
InChIKey: APMZFSASUGOTOC-QNGOZBTKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.48, ALogP 3.12, HBA 4, HBD 1, PSA 63.57, QED 0.68
Compound (SMILES): Cc1ccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc2c1
InChIKey: CORUQBNCLZTYBO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.43, ALogP 1.94, HBA 6, HBD 1, PSA 76.36, QED 0.87
Compound (SMILES): O=c1cnc2cnc(OCc3ccccc3)nc2n1Cc1ccc(F)cc1
InChIKey: OCRFPGKQVOPKJT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.36, ALogP 2.95, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2C)cc1
InChIKey: IBSNKTURANLZTA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.41, ALogP 4.43, HBA 5, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3OC)c(=O)c3ccccc32)cc1
InChIKey: OZQUAUHSNPPUCC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 528.61, ALogP 3.47, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc12
InChIKey: AGIAQXNCZZGFLH-UHFFFAOYSA-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 404.47, ALogP 3.28, HBA 6, HBD 1, PSA 66.93, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)C(C)C)c1
InChIKey: HJZQMQLTNUZWKA-FQEVSTJZSA-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 463.56, ALogP 2.35, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): CC(C)OCC(O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: PVXQPTFLLNMCFV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.41, ALogP -0.19, HBA 8, HBD 2, PSA 105.38, QED 0.75
Compound (SMILES): O=C(C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)N1CCCC1
InChIKey: NQMHXQZBDWODOU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.52, ALogP 4.1, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2ccoc2C)CC1
InChIKey: NSAIEDKEPBONQP-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 373.42, ALogP 3.76, HBA 4, HBD 0, PSA 59.75, QED 0.75
Compound (SMILES): C=CCOc1ccc(C2CC(C)=NN2c2ccccc2)cc1
InChIKey: XTIWLIDDXUKHRL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 292.38, ALogP 4.58, HBA 3, HBD 0, PSA 24.83, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccs2)cc1
InChIKey: PEUOYPWVBJJJEW-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 414.55, ALogP 4.45, HBA 4, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): Oc1ccc(Cl)cc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: GQKWBLRKKSSCQQ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 4.1, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: FRPXMXKGXZSZHG-UHFFFAOYSA-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 318.35, ALogP 2.11, HBA 5, HBD 0, PSA 69.67, QED 0.81
Compound (SMILES): CCCn1c(NCc2ccccn2)nc2ccccc21
InChIKey: YZMJDBQANNHIPL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.35, ALogP 3.45, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): CCOC(=O)C1CCCN1C(=O)c1ccc(OC)c(Br)c1
InChIKey: CSYLDQZLTFDEBV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.22, ALogP 2.63, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CCCCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: SHKJQTZTCDTSSK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 2.72, HBA 6, HBD 3, PSA 122.6, QED 0.27
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: BXTRTBOJIIUKFA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.79, ALogP 2.6, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): CCc1nc(SCc2cccnc2)c(C#N)cc1C
InChIKey: MXITZBMKGRJDFQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.37, ALogP 3.51, HBA 4, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(C(=O)OCCC(C)C)cc2)c1
InChIKey: DEMYCDTWNMZHSN-KPKJPENVSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.47, ALogP 4.56, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): COC(=O)c1c(NC(=O)CCCOc2ccc(C)cc2)sc2c1CCCC2
InChIKey: AKMZUPUHCDSOEP-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.5, ALogP 4.52, HBA 5, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCCN2CCN(c3cc(C)ccc3C)CC2)c1C
InChIKey: QTXPEZKCJOJYAH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.64, ALogP 3.69, HBA 5, HBD 2, PSA 77.67, QED 0.41
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCN(C(=O)CN4CCCC4)CC3)C2=O)cc1
InChIKey: HHJXGTNKRRSRPS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.51, ALogP 0.96, HBA 6, HBD 0, PSA 73.4, QED 0.65
Compound (SMILES): Nc1[nH]cnc2nc(Sc3ccc(Cl)cc3)nc1-2
InChIKey: YHRBNTRFUBHISO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.74, ALogP 2.69, HBA 5, HBD 2, PSA 80.48, QED 0.75
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1
InChIKey: CTRJVXZRIXPYQY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.5, ALogP 3.79, HBA 4, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: JNBIKHWDUCEOQN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.46, ALogP 2.28, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): COc1cc(OC)cc(C(=O)n2cnnc2N)c1
InChIKey: ITJOJULATKBZRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.24, ALogP 0.57, HBA 7, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2c(O)[nH]c3ccc(F)cc23)cc1
InChIKey: RXBGCWCZHOBZHB-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.25, ALogP 4.34, HBA 5, HBD 2, PSA 103.88, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccco2)cc1
InChIKey: INBLMVUFOAYFJN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.5, ALogP 4.34, HBA 8, HBD 1, PSA 91.41, QED 0.44
Compound (SMILES): Cc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: RBMZNGCBFOXSBC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.38, ALogP 4.66, HBA 3, HBD 3, PSA 72.77, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(CC)cc3)cc12
InChIKey: QOIMKXPWZSXXDE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 492.55, ALogP 4.91, HBA 7, HBD 0, PSA 106.78, QED 0.34
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: HSLMINAHZCIXNG-OOWCEAAGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 556.57, ALogP 1.21, HBA 11, HBD 3, PSA 160.49, QED 0.3
Compound (SMILES): CCC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: LVELBPNWOUGWAI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.53, ALogP 4.31, HBA 6, HBD 2, PSA 110.53, QED 0.51
Compound (SMILES): CSc1cccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)c1
InChIKey: BHMMALHULVLRFI-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 372.51, ALogP 4.19, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(CCc1nc2ccccc2nc1O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: NWFJVISUPHSVPX-UHFFFAOYSA-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 457.51, ALogP 2.03, HBA 8, HBD 1, PSA 118.92, QED 0.54
Compound (SMILES): COc1ccc(Nc2ccccc2C(=O)O)cc1
InChIKey: AOTGWRVCPVLSPA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): CCCCCc1ccc(-c2ccc(/C=C/C(N)=O)cc2)nc1
InChIKey: YALIPMYQZOWTDL-UKTHLTGXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.4, ALogP 3.98, HBA 2, HBD 1, PSA 55.98, QED 0.62
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2
InChIKey: GPPPTUIUUOLGBN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.26, ALogP 3.4, HBA 5, HBD 2, PSA 87.72, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)/C=C\C(=O)N(c2ccc(C(C)C)cc2)C(C(=O)NCc2ccco2)c2ccc(C)cc2)cc1
InChIKey: YTZSFBRRCQWCTD-VXPUYCOJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 565.67, ALogP 6.31, HBA 5, HBD 2, PSA 100.88, QED 0.21
Compound (SMILES): S=C(NCCOCCOCCNC(=S)Nc1ccccc1)Nc1ccccc1
InChIKey: SVXPAZOKRGVMTN-UHFFFAOYSA-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 418.59, ALogP 2.99, HBA 4, HBD 4, PSA 66.58, QED 0.33
Compound (SMILES): COCCNC(=O)CCc1c(C)n(C)c2cc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O
InChIKey: XDSLSHGZOHQXIN-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.52, ALogP 1.73, HBA 9, HBD 1, PSA 105.32, QED 0.46
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1OC
InChIKey: OOPNXARCZVRRHV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.51, ALogP 4.26, HBA 7, HBD 1, PSA 73.34, QED 0.6
Compound (SMILES): CCCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N
InChIKey: FOJDRRAFZBQKCO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.45, ALogP 2.36, HBA 8, HBD 1, PSA 96.49, QED 0.81
Compound (SMILES): COc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccccc1.Cl
InChIKey: IQZOHFYROIXDNX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.35, ALogP 5.89, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)n(C)n1
InChIKey: WQSSHCPFWIRTEE-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.24, ALogP 1.15, HBA 5, HBD 1, PSA 70.72, QED 0.85
Compound (SMILES): NC(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: JMBRLEOGEFVKBB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.34, ALogP 0.48, HBA 5, HBD 1, PSA 123.61, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: BGCNZNXNQURJDY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.4, ALogP 1.14, HBA 5, HBD 2, PSA 132.4, QED 0.56
Compound (SMILES): CCCCCOc1ccc(C2NC(=O)NC2=O)cc1
InChIKey: FPVPUCWUYCPBFX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.31, ALogP 2.14, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CCOc1ccccc1NC(=O)c1c(Br)cnn1C
InChIKey: GSQSVLMVXISTGV-UHFFFAOYSA-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 324.18, ALogP 2.83, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): CCOC(=O)c1sc2nc(CSc3nc4ccccc4n3CC)nc(O)c2c1C
InChIKey: KULSEJLQFGPWIP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.54, ALogP 4.54, HBA 9, HBD 1, PSA 90.13, QED 0.36
Compound (SMILES): COc1ccc(NC(C)=C2C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1
InChIKey: HMUTYMQIMBWZRC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.34, ALogP 1.44, HBA 6, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): COC(=O)COc1cccc(NC(=O)c2ccc(C)cc2)c1
InChIKey: YHSYUDGWFLBHTQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.33, ALogP 2.8, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1ccccc1NS(=O)(=O)N(C)C
InChIKey: KTDYCLCZSWMULR-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 230.29, ALogP 0.91, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C1N/C(=C\c2ccccc2)c2ccccc21
InChIKey: ICCBGFWJTALFFU-UVTDQMKNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 221.26, ALogP 2.93, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: VNGAJCJTZNURTN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 0.45, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCOC(C)C)ccc3c2=O)cc1
InChIKey: IZDWYPVPCRAGCE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.49, ALogP 2.29, HBA 6, HBD 2, PSA 102.42, QED 0.51
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)N2CCCC2)c1C
InChIKey: SGSAPUIGUOGWLQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.43, ALogP 3.31, HBA 6, HBD 1, PSA 88.85, QED 0.81
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: GTHYZOCCHZCESV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.59, ALogP 6.15, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIKey: GOKAQAZTWIZJLG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.44, ALogP 2.89, HBA 6, HBD 1, PSA 102.01, QED 0.57
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2cccc(C(C)=O)c2)CC1
InChIKey: VYNKOSANCRRZTM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.49, ALogP 3.05, HBA 7, HBD 1, PSA 92.49, QED 0.65
Compound (SMILES): Cc1ccc(-c2nc(-c3cc4cccc(OCc5cccc(C)c5)c4oc3=O)no2)cc1
InChIKey: NNGMCEICZYAYLX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.46, ALogP 5.71, HBA 6, HBD 0, PSA 78.36, QED 0.34
Compound (SMILES): CCO/C(O)=C1/C(C)=Nc2ccccc2N=C1NS(=O)(=O)c1ccccc1
InChIKey: DEKGPCHQZCLMQC-ZPHPHTNESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.45, ALogP 3.61, HBA 6, HBD 2, PSA 100.35, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: NSTWEYFATCCURH-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 472.61, ALogP 3.05, HBA 5, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1
InChIKey: NQKNMUYLBYNXPM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.39, ALogP 1.47, HBA 4, HBD 2, PSA 72.88, QED 0.88
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)Cn2cncn2)C1
InChIKey: CSHSNUPIDIUETJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.34, ALogP 2.42, HBA 5, HBD 0, PSA 68.09, QED 0.78
Compound (SMILES): CNc1nc(Sc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1
InChIKey: PVMNERIGXCUSEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.29, ALogP 4.71, HBA 4, HBD 1, PSA 37.81, QED 0.64
Compound (SMILES): Cc1ccc2nc(N3CCOCC3)c3nncn3c2c1
InChIKey: KIPWIWVVAZWVKU-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 269.31, ALogP 1.42, HBA 6, HBD 0, PSA 55.55, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(S)=NCCc2ccccc2)CC1
InChIKey: LFZJAFUFAOBXKQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.42, ALogP 1.68, HBA 2, HBD 1, PSA 35.91, QED 0.52
Compound (SMILES): O=C(O)CC(NCc1ccco1)C(=O)Nc1cccc(O)c1
InChIKey: FLUJXBBGAJBRLX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 304.3, ALogP 1.56, HBA 5, HBD 4, PSA 111.8, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIKey: YKLUPRIGJNZJII-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.35, ALogP 2.23, HBA 6, HBD 1, PSA 83.09, QED 0.9
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: CXLBXWWEDULTDH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 275.36, ALogP 4.18, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccc(Cl)cc1)c1cnccn1
InChIKey: FSGYWLQOZFSAAQ-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 303.79, ALogP 3.71, HBA 3, HBD 0, PSA 46.09, QED 0.87
Compound (SMILES): Cc1ccc(C)c(Sc2ccc(NC(=O)CCl)cc2)c1
InChIKey: KACFZWRSHRBOAC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.83, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1
InChIKey: GOCAPSRBFPHRLB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.43, ALogP 3.27, HBA 4, HBD 1, PSA 56.03, QED 0.61
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/C=C/c1ccco1
InChIKey: RNVCZUVVNHJQAA-NYNQDTEKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.28, ALogP 2.09, HBA 5, HBD 1, PSA 92.76, QED 0.69
Compound (SMILES): OCc1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: XDHFBKUYZJPSFQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 244.08, ALogP 3.14, HBA 3, HBD 1, PSA 46.26, QED 0.88
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nnc(-c2ccccc2)s1
InChIKey: PKOLGVAIEUHHCH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.48, ALogP 3.1, HBA 6, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)C(C)SC2=NCCS2)s1
InChIKey: MYSOQQMXWROXAN-UHFFFAOYSA-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 380.52, ALogP 3.38, HBA 8, HBD 1, PSA 76.47, QED 0.86
Compound (SMILES): CC1(C)NC(=O)N(CC(O)COc2ccccc2C(=O)N2CCCCC2)C1=O
InChIKey: YODASICRZKRULF-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. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.45, ALogP 1.38, HBA 5, HBD 2, PSA 99.18, QED 0.72
Compound (SMILES): CN1CCC(N(C)C(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIKey: QUUCGDRLXJATEM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.35, ALogP 1.69, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccc(Br)cc1
InChIKey: VZMKXUDJSFDQNF-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 324.61, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.9