lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O
InChIKey: NGWAAWDMDIUZRU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 3.08, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): COc1ccc(NCC(O)COc2ccc(C(C)(C)C)cc2)cc1
InChIKey: REVOZCGJKCUAST-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.44, ALogP 3.84, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): CCCc1nnc2n1N=C(c1ccc(-c3cc(Cl)ccc3Cl)o1)CS2
InChIKey: VKEOAIOUYWQJCK-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 393.3, ALogP 5.16, HBA 6, HBD 0, PSA 56.21, QED 0.61
Compound (SMILES): CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(OC(F)F)cc3)nnc2n1
InChIKey: PIJZJELIZYMQIB-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9833 nM (pChEMBL 5.010000228881836)
Descriptors: MW 438.46, ALogP 2.72, HBA 10, HBD 3, PSA 118.36, QED 0.41
Compound (SMILES): Cc1sc2ncn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)c(=O)c2c1C
InChIKey: MKYVUVYFYJJXPX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.22, HBA 7, HBD 1, PSA 84.3, QED 0.59
Compound (SMILES): COc1cc(CNCc2c[nH]c3ccccc23)cc(OC)c1
InChIKey: IJQBHXLFMUPLIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.37, ALogP 3.47, HBA 3, HBD 2, PSA 46.28, QED 0.73
Compound (SMILES): O=S(=O)(NCc1cccc(Br)c1)c1ccc(-c2ccc(O)nn2)s1
InChIKey: GWNYFKPXWIQKJQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.32, ALogP 3.15, HBA 6, HBD 2, PSA 92.18, QED 0.65
Compound (SMILES): CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(OC)c1)C3
InChIKey: DNCVKGUDULBZBL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 385.85, ALogP 4.37, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1
InChIKey: XTPCOUNRXMKACF-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 249.28, ALogP 2.16, HBA 5, HBD 1, PSA 80, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1ccccc1
InChIKey: YBQROXDQYKERMV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.58, ALogP 5.04, HBA 8, HBD 1, PSA 122.02, QED 0.36
Compound (SMILES): O=[N+]([O-])C12CNCN(CN(Cc3ccccc3)C1)C2
InChIKey: KJRQMNUUZYLTDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.31, ALogP 0.34, HBA 5, HBD 1, PSA 61.65, QED 0.63
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc2ncsc2c1
InChIKey: OXKQHTUQCDQRBK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.42, ALogP 3.88, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCc3cnc(C)cn3)c2c1
InChIKey: QRWFSUABPUTEEE-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 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1
InChIKey: OHWUBYKGCGQDSI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.92, ALogP 3.96, HBA 8, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): Cc1ccc(CNc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1
InChIKey: OKYPBTOHTCFFSE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.38, ALogP 3.56, HBA 5, HBD 1, PSA 92.55, QED 0.5
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: ZFIDIYIMLCNQDQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.33, ALogP 3.18, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1ccccc1C(=O)O
InChIKey: MBCDSNRTILSULC-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.39, ALogP 3.05, HBA 6, HBD 3, PSA 125.02, QED 0.66
Compound (SMILES): CCN1C(=O)/C(=C/N2CCc3ccccc3C2)SC1=S
InChIKey: RACYGAXWUHRDKH-RAXLEYEMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.44, ALogP 2.77, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): COc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1
InChIKey: YCHIMGIVUFDBRN-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.52, ALogP 2.59, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): CN=c1ccccc(-c2ccc3ccccc3n2)c1O
InChIKey: CKFDOKUBGMQVJQ-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 262.31, ALogP 3.14, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)C(=NN1C(=O)c3ccccc3C1=O)C(=O)N2
InChIKey: GRELNDDQGJPOHJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 305.29, ALogP 1.95, HBA 4, HBD 1, PSA 78.84, QED 0.82
Compound (SMILES): N#Cc1cc2c(nc1SCC(N)=O)CCCCC2
InChIKey: QBOHJXLPEMNNBZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.35, ALogP 1.8, HBA 4, HBD 1, PSA 79.77, QED 0.66
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N(C)C2CCCCC2)cc1
InChIKey: XVSZMCBZMFMXMW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.53, ALogP 5.12, HBA 6, HBD 0, PSA 74.57, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccnc(-c3cccnc3)n2)cc1
InChIKey: FCFZSPVQFIPQML-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.34, ALogP 3.49, HBA 4, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)OC)nnc1-c1ccncc1
InChIKey: YBPFZJMRZBVTBK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 278.34, ALogP 1.63, HBA 7, HBD 0, PSA 69.9, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1
InChIKey: TUSZMJSICQDZJB-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 471.37, ALogP 3.75, HBA 6, HBD 1, PSA 87.91, QED 0.68
Compound (SMILES): COc1ccc2occ(C(C)=O)c2c1
InChIKey: HPOZQZRTVYGUIS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 190.2, ALogP 2.64, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): c1ccc(CNc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: XAODGRCKBVFBPM-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 301.35, ALogP 3.43, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): O=C(Nc1cccc(CNCCc2c[nH]c3ccccc23)c1)c1ccccc1Cl.O=C(O)C(=O)O
InChIKey: SZIJYYCUIZOVNZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.91, ALogP 5.41, HBA 2, HBD 3, PSA 56.92, QED 0.36
Compound (SMILES): N=C(NC(=O)c1ccccc1)Nc1nc2ccccc2o1
InChIKey: DEBXTCVVKRXVKT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.29, ALogP 2.6, HBA 4, HBD 3, PSA 91.01, QED 0.5
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1
InChIKey: FCBGHVSDXYGNQG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.43, ALogP 4.91, HBA 4, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc3c4ccccc4nc(Cc4ccccc4)n23)CC1
InChIKey: MELFODJBQOYTDF-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 524.65, ALogP 4.32, HBA 8, HBD 0, PSA 75.86, QED 0.29
Compound (SMILES): CC(=O)c1cccc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c1
InChIKey: ORDASLITCHSRQI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.56, ALogP 5.72, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): CCc1cccc2c(C#N)cn(CCOc3ccccc3OC)c12
InChIKey: ISVOUWWLEPSGGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.39, ALogP 4.16, HBA 4, HBD 0, PSA 47.18, QED 0.68
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): CCN1CCCC1CNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C
InChIKey: YCRZMPWEZMVDCE-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 419.55, ALogP 2.47, HBA 6, HBD 1, PSA 92.51, QED 0.71
Compound (SMILES): c1ccc(Nc2cc(-c3ccoc3)ncn2)cc1
InChIKey: HJMYKLIGYWAIAU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 3.48, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1)c1[nH]ncc1Br
InChIKey: AYYIECGJZJPBDH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.57, ALogP 2.51, HBA 4, HBD 3, PSA 90.86, QED 0.44
Compound (SMILES): CC(=O)c1cc(F)c(N2CCN(C(=O)Cc3ccccc3)CC2)cc1C
InChIKey: RSRAPIAZXCFRJL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.43, ALogP 3.23, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CSCC(=O)O)n1
InChIKey: XHJVBQVXHIAWRW-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 3.36, HBA 5, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): N=C1/C(=C\c2ccc(Br)o2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12
InChIKey: CDGULQBUSBRXMX-HBGXEOCBSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.29, ALogP 1.91, HBA 7, HBD 1, PSA 111.56, QED 0.7
Compound (SMILES): S=C(Nc1ccc2nccnc2c1)N1CCCC1
InChIKey: VRFGGUCITZBUFC-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.35, ALogP 2.42, HBA 3, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1
InChIKey: QPHTXNSTEOUOEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.4, ALogP 3.57, HBA 1, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): Clc1cccc(OCCN2CCNCC2)c1.O=C(O)C(=O)O
InChIKey: HJNBBHSTNLCHSF-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  841.3 nM (pChEMBL 6.074999809265137)
Descriptors: MW 240.73, ALogP 1.62, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): COc1ccc(OCCOC(=O)Nc2ccccc2)cc1
InChIKey: AYXCIXIDMGHUSL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.31, ALogP 3.32, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: HWCVSRBMTHAIJC-BDJLRTHQSA-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 312.37, ALogP 2.75, HBA 5, HBD 0, PSA 65.1, QED 0.81
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccco1
InChIKey: VRWUEPAAGNZHNJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.36, ALogP 3.05, HBA 6, HBD 0, PSA 60.92, QED 0.54
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: VUSNBQDZGKZEDL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.42, ALogP 3.01, HBA 5, HBD 0, PSA 34.17, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1
InChIKey: JDWRAZQEBBVBEV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.49, ALogP 3.83, HBA 5, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S
InChIKey: QFQDHIXYDLKLMU-GZTJUZNOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 421.5, ALogP 3.83, HBA 6, HBD 1, PSA 75.43, QED 0.5
Compound (SMILES): COc1ccccc1Nc1ncccc1C(=O)NCc1ccccc1
InChIKey: BEKWDQJRCXQUDF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.39, ALogP 3.76, HBA 4, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: FCHLRBHPHXGVJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.5, ALogP 3.08, HBA 7, HBD 3, PSA 113.31, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3C)cc2)cc1
InChIKey: NZYXUANQJISHGM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.44, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC(C)C(N)=O)n2-c1ccc(OC)cc1
InChIKey: UXBCXLRSWXQDTE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.6, ALogP 3.03, HBA 7, HBD 1, PSA 107.52, QED 0.49
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)c(C)c1
InChIKey: GSJGBAIGBYQOSO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 499.66, ALogP 4.56, HBA 6, HBD 2, PSA 108.99, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2c[n+](-c3ccccc3)c3n2CCCS3)cc1.[Br-]
InChIKey: CWKSSFWRGYWZQY-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.43, ALogP 3.8, HBA 3, HBD 0, PSA 32.6, QED 0.67
Compound (SMILES): Oc1ccc(C2C[C@H]3CC[C@@H]2C3)cc1O
InChIKey: JARXDSZNTUVDEE-VUHGHZMFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 204.27, ALogP 3, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(Cl)s2)cc1C
InChIKey: NKUIRTDHTOWFOH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.83, ALogP 4.2, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCCc1cc(C(=O)NN=C(S)Nc2cccc(C)c2)cs1
InChIKey: LAWMTNHANIOMNE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.48, ALogP 4.05, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): O=C(O)CCCN1CCCCC1
InChIKey: BGAVZPPPWLEAKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 171.24, ALogP 1.34, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): Cc1nc(C(=O)NCCC(C)C)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: BTBNUROQXWSCIO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.5, ALogP 4.18, HBA 7, HBD 1, PSA 106.72, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)N(c2cccc(C(C)=O)c2)C(=O)C1
InChIKey: MMJZKJFVZSJXPP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.29, ALogP 2.07, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): CCCCCCCc1ccc(C2NC(S)=NC3=C2C(=O)c2ccccc23)cc1
InChIKey: VSPFNBNPBIZQFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.55, ALogP 5.74, HBA 3, HBD 2, PSA 41.46, QED 0.47
Compound (SMILES): CCNc1nc(NC(C)C)nc(Nn2cnnc2)n1
InChIKey: FUZLTVDZVKIRKJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.31, ALogP 0.59, HBA 9, HBD 3, PSA 105.47, QED 0.7
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Br)s1)Nc1ccc(Cl)cc1
InChIKey: LIJASCFNOKMJJO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.74, ALogP 3.47, HBA 4, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): O=c1c2cc3c(cc2nc2sc(Nc4ccccc4)nn12)OCO3
InChIKey: DWIDQKALCJNJCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.35, ALogP 2.78, HBA 8, HBD 1, PSA 77.75, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccco1
InChIKey: BGBPEPLUYLZJJS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.87, ALogP 4.15, HBA 4, HBD 1, PSA 65.79, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(C)csc2=N)cc1
InChIKey: RVLAGHGPJIPZKL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 204.3, ALogP 2.64, HBA 3, HBD 1, PSA 28.78, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1ccco1
InChIKey: WJFRIUMNYOLBQY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.5, ALogP 3.31, HBA 7, HBD 1, PSA 108.93, QED 0.44
Compound (SMILES): COc1ccc(OC)c(C(=O)COC(=O)c2ccccc2O)c1
InChIKey: SKZRNNPSQXIGOG-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 316.31, ALogP 2.45, HBA 6, HBD 1, PSA 82.06, QED 0.65
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(O)n2)c(C)n1CCc1ccc(F)cc1
InChIKey: HDEJWCSELGLEOE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.48, ALogP 3.54, HBA 7, HBD 2, PSA 94.03, QED 0.36
Compound (SMILES): CC(C)OCCCNc1ncc2c(n1)CC(c1ccccc1)CC2=O
InChIKey: UZJUMVZEKPOVNK-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 339.44, ALogP 3.62, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CC(=O)n1nc2nc(C)cc(C)c2c1N
InChIKey: QUCBBNOPVFRPAV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50  4812.73 nM (pChEMBL 5.317999839782715)
Descriptors: MW 204.23, ALogP 1.29, HBA 5, HBD 1, PSA 73.8, QED 0.7
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: MOEVCGFVCLJWJK-XBXARRHUSA-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 412.83, ALogP 4.38, HBA 5, HBD 2, PSA 89.65, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(N2CCCCC2)c2cc3c(n2C1=O)CCCC3
InChIKey: OKDJMASCRBKVBZ-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 328.41, ALogP 2.78, HBA 5, HBD 0, PSA 51.54, QED 0.63
Compound (SMILES): C=CCOc1cccc(/C=C2\C(=O)N(Cc3ccc(C)cc3)C(C)=C2C(=O)OC)c1
InChIKey: WHHCWHZVKNMDHU-JCMHNJIXSA-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 403.48, ALogP 4.43, HBA 4, HBD 0, PSA 55.84, QED 0.39
Compound (SMILES): CCOC(=O)c1cnc2nc(NCc3ccc(OC)c(OC)c3)nn2c1O
InChIKey: FEXYGAFEJWSMCV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.37, ALogP 1.64, HBA 10, HBD 2, PSA 120.1, QED 0.6
Compound (SMILES): CCOc1ccc(C(=O)CSc2nnc3ccccn23)cc1
InChIKey: HMNRFRMHGXFXBZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 3.1, HBA 6, HBD 0, PSA 56.49, QED 0.52
Compound (SMILES): COC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: RREBSMVTYUWGKF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.36, ALogP 2.05, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): CC1(C)CN=C(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)S1
InChIKey: MNSXQGKLDTVOLP-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Fluorescence Polarization Assay: Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embodiments of the present invention. A fluorescein-labeled 12-amino acid peptide derived from MLL containing the high affinity menin binding motif was produced (Yokoyama et al., Cell., 2005. 123(2): p. 207-18., herein incorporated by reference in its entirety). Upon binding of the peptide (1.7 kDa) to the much larger menin (-67 kDa), the rotational correlation time of the fluorophore (peptide labeled with fluorescein at N-terminus) changes significantly, resulting in a substantial increase in the measured fluorescence polarization and fluorescence anisotropy (excitation at 500 nm, emission at 525 nm). The fluorescence polarization (FP) assay was utilized to determine the Kd for the binding of menin and the MLL peptide using a serial dilution of menin and 50 nM fluorescein-labeled MLL peptide.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.58, ALogP 3.57, HBA 7, HBD 0, PSA 44.62, QED 0.75
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1ccoc1C
InChIKey: XDQUTAWHIOBCFQ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.35, ALogP 3.43, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCCCc1ccccc1
InChIKey: JONRQTCTHDLSTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.63, ALogP 4.1, HBA 7, HBD 1, PSA 81.81, QED 0.23
Compound (SMILES): O=C(Oc1ccccc1N1CCOCC1)c1sccc1Br
InChIKey: AYUCPFFTXJCZNR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.25, ALogP 3.57, HBA 5, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): Cc1noc(/C=C/c2ccc(-c3ccccc3Cl)o2)c1[N+](=O)[O-]
InChIKey: YKJYDSZDWJRHHS-VQHVLOKHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.73, ALogP 4.98, HBA 5, HBD 0, PSA 82.31, QED 0.5
Compound (SMILES): CSc1ccccc1NC(=O)c1cccnc1
InChIKey: NTKGIURAKHGXKW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.32, ALogP 3.06, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): N#CNC(=N)c1ccccc1
InChIKey: JEWFJQWVHWGHOQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 145.16, ALogP 1.08, HBA 2, HBD 2, PSA 59.67, QED 0.27
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccc(Cl)cc1
InChIKey: VZZWBMBAXOFQMQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 433.94, ALogP 4.85, HBA 4, HBD 2, PSA 75.6, QED 0.47
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: LCNQPGZJMWIHME-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.34, ALogP 3.49, HBA 4, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2ncsc2c1
InChIKey: AVAVXKWYUWZUAM-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 288.76, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1OCC(=O)NC1CCCCC1
InChIKey: ODDHMKBRWVXBIU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 495, ALogP 4.05, HBA 6, HBD 2, PSA 102.96, QED 0.6