lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: FPGACESKSIPJRE-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 357.34, ALogP 3.44, HBA 5, HBD 1, PSA 63.47, QED 0.6
Compound (SMILES): O=C(NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIKey: SFYVUAOGRFINQQ-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 446.79, ALogP 3.47, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): N#Cc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1
InChIKey: XDURZTBVJYRMOV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 324.72, ALogP 4.09, HBA 5, HBD 0, PSA 76.12, QED 0.54
Compound (SMILES): CCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIKey: MFLKANXBEQNPMI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.29, ALogP 2.82, HBA 6, HBD 1, PSA 88.43, QED 0.69
Compound (SMILES): Cc1nc2ccccc2nc1OCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: AJESJCLLVMBZFW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.36, ALogP 2.36, HBA 6, HBD 1, PSA 82.57, QED 0.76
Compound (SMILES): O=C(COC(=O)c1ccccn1)NCc1ccc(Cl)cc1Cl
InChIKey: KNLQIPIKPGIGCP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.18, ALogP 2.86, HBA 4, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): O=C(CSc1nnc(-c2[nH]nc3ccccc23)n1-c1ccccc1)Nc1ccccc1Cl
InChIKey: BSRVAFITFVVGPQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.95, ALogP 5.19, HBA 6, HBD 2, PSA 88.49, QED 0.34
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)c1
InChIKey: BXJDMPZTDWMOMS-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 510.66, ALogP 2.62, HBA 5, HBD 1, PSA 90.03, QED 0.62
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12
InChIKey: YAAQOPKHWCBPND-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 389.41, ALogP 3.48, HBA 5, HBD 0, PSA 79.79, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1
InChIKey: MNHRIKCIAMIALA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.39, ALogP 3.17, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1S(N)(=O)=O
InChIKey: TVKFWOLXAZVMGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.53, ALogP 0.39, HBA 7, HBD 2, PSA 152.94, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C)cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2C)cc1
InChIKey: VUONIWZYCHRGQL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of N/C terminal 10 his tagged human HSD17B13 (2 to 300 residues) expressed in Expi293 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.55, ALogP 3.94, HBA 5, HBD 2, PSA 117.61, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CCc2nc3cccnc3n2Cc2cccs2)ccc1Br
InChIKey: MJSKDMBOFSJZPL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.38, ALogP 5.18, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): COc1ccccc1Cc1nc2ccccc2nc1SCC(=O)N1CCc2ccccc21
InChIKey: FFOJZJRYLIHCHL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.56, ALogP 4.91, HBA 5, HBD 0, PSA 55.32, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)N2CCOCC2)cc1
InChIKey: ARMMSGGCDIXCLD-QPJJXVBHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.39, ALogP 1.44, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): CCc1c(OC(C)=O)c2ccccc2n(C)c1=O
InChIKey: VYGREJIWBFAHHD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 245.28, ALogP 2.03, HBA 4, HBD 0, PSA 48.3, QED 0.76
Compound (SMILES): O=C(O)CCc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: JAGNDVZMSFLGNZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.48, ALogP 4.08, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CCc1ccc(C2N(c3ccc(OC)cc3)C(=O)C3CCCN32)cc1
InChIKey: MCKKTZFQSKELSC-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 336.44, ALogP 3.77, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(Br)c(/N=N\c2ccc(O)c3ncccc23)c(Br)c1
InChIKey: LYDXIMLSHYTFLA-MRCUWXFGSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.15, ALogP 4.53, HBA 6, HBD 2, PSA 118, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NCc1ccco1)c1ccccc1
InChIKey: WGUDEXSHEDZWMS-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 = 149.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.56, ALogP 3.51, HBA 5, HBD 2, PSA 104.54, QED 0.49
Compound (SMILES): NC(=O)c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1Br
InChIKey: SRBBCBKHZBAZNF-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 410.23, ALogP 2.85, HBA 6, HBD 2, PSA 102.38, QED 0.51
Compound (SMILES): CCC(C)N/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: VCFMGYIKKXRIGQ-XFXZXTDPSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 287.32, ALogP 1.54, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1
InChIKey: MDKZRSCICSLPLV-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 371.33, ALogP 4.36, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)n1c(=O)cc[nH]c1=S)c1ccccc1
InChIKey: FXQHZKQXHQFHHE-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 365.41, ALogP 2.72, HBA 5, HBD 2, PSA 83.96, QED 0.54
Compound (SMILES): Cc1cc(=O)n(CC(=O)NC(C)c2ccccc2)c2c1c(C)nn2-c1cccc(F)c1
InChIKey: SGHCFHHCVZLEEO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 251188.6 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 418.47, ALogP 3.82, HBA 5, HBD 1, PSA 68.92, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIKey: DUFZLDQMWSIWOF-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 400.4, ALogP 4.02, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCc1ccncc1
InChIKey: BYLIKNRZYGMQES-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 285.3, ALogP 2.19, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): CCc1ccc(NC(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1
InChIKey: BVEFVMIJEALKTA-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 437.57, ALogP 3.79, HBA 5, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): OCCN1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1
InChIKey: VACQYJGMWIXCLR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.57, ALogP 1.68, HBA 9, HBD 1, PSA 77.85, QED 0.66
Compound (SMILES): Cc1cccc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)n1
InChIKey: ZNADHEILMWHLPP-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 402.45, ALogP 1.72, HBA 4, HBD 2, PSA 74.33, QED 0.74
Compound (SMILES): Cc1ccc(CNc2ccc(CNc3nc[nH]n3)cc2)cc1
InChIKey: AIGUYFAIAIMIAI-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 293.37, ALogP 3.34, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): CC1CCc2noc(NC(=O)c3ccccc3[N+](=O)[O-])c2C1
InChIKey: CMGBDNPSMDDWDE-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 301.3, ALogP 2.96, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccc(F)cc1
InChIKey: OCHZITKAJXOHRF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 249.33, ALogP 3.67, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COC(=O)CSc1nnc(-c2ccc(OC)cc2OC)o1
InChIKey: JNDKQHHYWHYICD-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 310.33, ALogP 2.02, HBA 8, HBD 0, PSA 83.68, QED 0.59
Compound (SMILES): O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(COc2ccccc2Cl)o1
InChIKey: CUULAYGTHYULFF-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 521.2, ALogP 6.43, HBA 5, HBD 1, PSA 69.29, QED 0.3
Compound (SMILES): O=C1N(c2nncs2)CCN1[N+](=O)[O-]
InChIKey: GPSUAJQCQQKPEX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 215.19, ALogP -0.03, HBA 6, HBD 0, PSA 92.47, QED 0.51
Compound (SMILES): C=CCNc1nc(C(=O)OCC(=O)c2ccccc2)cs1
InChIKey: NASKJKLLLAQQLB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.36, ALogP 2.78, HBA 6, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2cccc(F)c2)CC1
InChIKey: IDBAMXHGGSWDOD-VMPITWQZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.86, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=O)n3CCN3CCOCC3)c(=O)n2c1
InChIKey: KHDOHSDVXGIOCI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 0.52, HBA 8, HBD 0, PSA 92.63, QED 0.63
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: VFBXUSABFIJLPZ-ZZXKWVIFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.36, ALogP 1.95, HBA 7, HBD 2, PSA 141.63, QED 0.33
Compound (SMILES): CCOc1ccccc1CNS(=O)(=O)c1ccc(-c2coc(C)n2)cc1
InChIKey: LYIYANAHVAASSB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.45, ALogP 3.53, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)Nc1ccc(F)cc1
InChIKey: BPHNDWHYOQJMSZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.48, ALogP 2.83, HBA 7, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C
InChIKey: YTSBMFUWSKEHNA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.44, ALogP 1.44, HBA 7, HBD 0, PSA 73.66, QED 0.81
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2c1c(O)n(-c2ccccc2)c(SC)nc1=O
InChIKey: VUFFMJMLNAVBOP-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 426.45, ALogP 2.94, HBA 9, HBD 1, PSA 99.88, QED 0.38
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: ZLFYXKUIZJUGSZ-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 348.42, ALogP 3.1, HBA 4, HBD 1, PSA 79.62, QED 0.92
Compound (SMILES): O=C(O)c1ccccc1C1c2ccccc2Oc2ccccc21
InChIKey: YGCDXTJHFGXNKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.33, ALogP 4.67, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Cc1nnc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1
InChIKey: XSZIZDIJWBBZSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.54, ALogP 0.13, HBA 11, HBD 1, PSA 104.94, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1cc(N2CCN(C)CC2)ncn1
InChIKey: RBUVTXBTTVMITL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.34, ALogP 1.5, HBA 6, HBD 0, PSA 58.29, QED 0.83
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1cc2sccc2n1C
InChIKey: HRIPYQZKTAYAKE-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 312.44, ALogP 3.99, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: UVPLFBNBAWNFDS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.62, ALogP 2.52, HBA 7, HBD 1, PSA 97.19, QED 0.59
Compound (SMILES): Nc1nc(N)c(S(=O)(=O)c2ccccc2)c(Nc2ccccc2)n1
InChIKey: RHLQMXIRIROYMK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.4, ALogP 2.22, HBA 7, HBD 3, PSA 123.99, QED 0.66
Compound (SMILES): Nc1nonc1-c1noc(COc2ccccc2Cl)n1
InChIKey: PSMLLPLBABOIDY-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 293.67, ALogP 1.93, HBA 8, HBD 1, PSA 113.09, QED 0.78
Compound (SMILES): Cc1cc(C)n2c(SCc3ccc(C#N)cc3)nnc2n1
InChIKey: XSNIGIXZSUOHKO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.37, ALogP 2.91, HBA 6, HBD 0, PSA 66.87, QED 0.69
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: ULFMGNPBXGQPDS-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 476.55, ALogP 3.57, HBA 5, HBD 0, PSA 83.99, QED 0.53
Compound (SMILES): Cc1ccccc1OCCOC(=O)c1c(-c2ccccc2)noc1C
InChIKey: IRBACGKLNDLBLX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.38, ALogP 4.19, HBA 5, HBD 0, PSA 61.56, QED 0.5
Compound (SMILES): CC1(C)CC(=O)c2cn3nc(C(F)(F)F)nc3nc2C1
InChIKey: PVOKVWFQWYSRPR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.24, ALogP 2.3, HBA 5, HBD 0, PSA 60.15, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: AGORLGMFVCGHOX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.45, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.89
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: JVECUJBJTBCUQI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.49, ALogP 1.38, HBA 8, HBD 2, PSA 110.71, QED 0.44
Compound (SMILES): COc1ccc(C2C(C(=O)O)CC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: XKBKJKQBOSAGPZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.36, ALogP 2.88, HBA 4, HBD 1, PSA 76.07, QED 0.9
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2CC(N)=O)n(C)c1=O
InChIKey: RNVCWFGGIKYWHC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 501.59, ALogP 0.83, HBA 9, HBD 1, PSA 111.39, QED 0.4
Compound (SMILES): O=C(CSCc1ccccc1Cl)NNC(=S)Nc1ccccc1
InChIKey: TULIQJIURJOSMC-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 365.91, ALogP 3.59, HBA 3, HBD 3, PSA 53.16, QED 0.56
Compound (SMILES): [O-][N+]1=C2CCCCC2=[N+]([O-])C12CCCC2
InChIKey: HZGRGKKZPLLOAG-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 208.26, ALogP 1.75, HBA 2, HBD 0, PSA 52.14, QED 0.45
Compound (SMILES): CCCCNCc1cc2ccccc2o1.Cl
InChIKey: BVLWSTUMKJTPFZ-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 203.28, ALogP 3.32, HBA 2, HBD 1, PSA 25.17, QED 0.75
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(=O)[nH]c2c1
InChIKey: UOALHHZGOQHHAZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 512.99, ALogP 3.04, HBA 7, HBD 1, PSA 104.71, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: HPAAHVVKFXMXSN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.46, ALogP 4.55, HBA 4, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): CCC(CC)C(=O)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIKey: NCECZKCKWPVKCN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.46, ALogP 3.94, HBA 5, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): Cc1nn(C)c(C)c1CCNC(=O)Nc1ccccc1C(F)(F)F
InChIKey: RBXCPFGPMGKZMU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.35, ALogP 3.42, HBA 3, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): C/C=C/OC(=O)NC(c1ccccc1)[C@@]1(C(=O)OC)CCCC1=O
InChIKey: AGSCGGLIDZPGJV-LHGQZUBSSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.37, ALogP 2.9, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-]
InChIKey: ODGNRIQHXMHODO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.27, ALogP 3.88, HBA 4, HBD 0, PSA 73.35, QED 0.41
Compound (SMILES): CC(=O)c1cccc(NC(S)=NCCCCc2ccccc2)c1
InChIKey: ZFLRRPBWUZPYEC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.47, ALogP 4.61, HBA 2, HBD 2, PSA 41.46, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C2CC2)c(Br)c1
InChIKey: FBTUTNLMLMBDCC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.16, ALogP 2.65, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1
InChIKey: TUUNLUNWLLCMGW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 445.52, ALogP 2.54, HBA 6, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): Cc1noc(C)c1CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1
InChIKey: QKZABXRZYLLIBU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.94, ALogP 5.97, HBA 6, HBD 1, PSA 72.53, QED 0.34
Compound (SMILES): CC(=O)/C=C\c1ccc(OC(=O)c2cccnc2)cc1
InChIKey: FEHZDCYLIHLYNG-PLNGDYQASA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 267.28, ALogP 2.9, HBA 4, HBD 0, PSA 56.26, QED 0.49
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: CVHBUYWBMFAXTB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.78, ALogP 4.58, HBA 3, HBD 2, PSA 67.16, QED 0.85
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2nc(CC(=O)OCC)cs2)c(O)c2ccccc21
InChIKey: KXASKXHCRYRFJJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.53, ALogP 3.71, HBA 8, HBD 2, PSA 110.52, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1Br
InChIKey: BGUSJLZEJZNOPF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 358.3, ALogP 3.93, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): Cc1cccc(NC(S)=NCc2ccc(F)cc2)c1
InChIKey: HEUUEILDGDMXKY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.36, ALogP 4.03, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(-c3nnco3)cc2)nc1)N1CCC(Cc2ccccc2)CC1
InChIKey: GUYWZRNRRQFMEH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.56, ALogP 4.57, HBA 7, HBD 0, PSA 98.42, QED 0.39
Compound (SMILES): CN(C)CCCN(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1.Cl
InChIKey: SOYHMFWLHITOAH-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 389.91, ALogP 4.66, HBA 5, HBD 0, PSA 49.58, QED 0.59
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: UILPSDWDTZXIMK-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.31, ALogP 0.72, HBA 3, HBD 2, PSA 78.87, QED 0.85
Compound (SMILES): CCCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIKey: NAKRXJWYHMVDMZ-UKTHLTGXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.33, ALogP 2.28, HBA 4, HBD 1, PSA 71.35, QED 0.51
Compound (SMILES): COc1ccc(OC)c(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1
InChIKey: VFXVWQQZGBJGAV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.53, ALogP 3.09, HBA 8, HBD 1, PSA 111.72, QED 0.36
Compound (SMILES): COc1cc(OC)c(OC)cc1NC(=O)CC1COc2ccccc2O1
InChIKey: PFFURZQEWHNROO-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 359.38, ALogP 2.88, HBA 6, HBD 1, PSA 75.25, QED 0.85
Compound (SMILES): COc1ccc(OC(C)C(=O)N2CCC(C)CC2)cc1
InChIKey: KJNBRWCWLGTUOI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 277.36, ALogP 2.72, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NC1CCc2ccccc2C1.O=CO
InChIKey: YFRHNGYURAWGJI-XVNIPTCGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 388.51, ALogP 0.65, HBA 4, HBD 4, PSA 113.32, QED 0.55
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1c[nH]cn1
InChIKey: CDSIYUDAPKGJHN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.32, ALogP 1.55, HBA 3, HBD 1, PSA 66.06, QED 0.89
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: VKZBJFDYYILWMK-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 399.52, ALogP 2.43, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc(N(C)C)cc4)n3)c2c1
InChIKey: PFNNBGXQHRVDSX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.49, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.49