lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1cccs1
InChIKey: CTJCYAFGRUWVRJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.49, ALogP 3.2, HBA 4, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIKey: LYXODVBFMUTHMT-SNAWJCMRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.3, ALogP 0.33, HBA 7, HBD 2, PSA 97.87, QED 0.62
Compound (SMILES): COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIKey: CWBDUBBIAAMUBW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.57, ALogP 2.71, HBA 7, HBD 1, PSA 94.38, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: AATYCRRVMKWSAC-MDZDMXLPSA-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 220.27, ALogP 2.78, HBA 3, HBD 0, PSA 46.38, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YEISQUGEDDGVQW-YRNVUSSQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.45, ALogP 3.86, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1
InChIKey: ZWINCRCXWAJZDT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.02, ALogP 5.56, HBA 4, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCO)c(C(F)(F)F)c1
InChIKey: KLTFJGOLYNHARU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.2, ALogP 2.41, HBA 4, HBD 2, PSA 75.4, QED 0.49
Compound (SMILES): CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CCc1ccccc1
InChIKey: DTAHJXUCIFQZMS-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 501.68, ALogP 3.45, HBA 7, HBD 1, PSA 97.19, QED 0.38
Compound (SMILES): O=C(NN1CCCCC1)c1cccnc1
InChIKey: WYZNUPILNANKAY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 205.26, ALogP 1.21, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: QLPNSMOQPWPYDV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.97, ALogP 3.71, HBA 6, HBD 1, PSA 95.75, QED 0.61
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C1CCS(=O)(=O)C1
InChIKey: GPRMLZGLVDWPMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.49, ALogP 0.54, HBA 8, HBD 0, PSA 115.64, QED 0.63
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2F)n1-c1ccccc1O
InChIKey: PVKPHJVPBSRPKQ-BUHFOSPRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.37, ALogP 4.4, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Cc1nc2ccccc2n1C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: FKDXUAFLYZRWSB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.32, ALogP 6.01, HBA 4, HBD 0, PSA 47.78, QED 0.34
Compound (SMILES): COC(=O)c1cc(OC)nc(OC)c1
InChIKey: PNMCGZODGMPBCW-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 197.19, ALogP 0.89, HBA 5, HBD 0, PSA 57.65, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCN(C(C)=O)CC2)n3C)cc1
InChIKey: GJGWNSAXJOAWTH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 421.5, ALogP 2.5, HBA 6, HBD 1, PSA 79.7, QED 0.68
Compound (SMILES): CCCCCCn1c(=O)c(C(=O)Nc2nc(CC(=O)OCC)cs2)c(O)c2ccccc21
InChIKey: XTXNFDMHGMLQNV-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 457.55, ALogP 4.1, HBA 8, HBD 2, PSA 110.52, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccnc3Cl)no2)cc1OC
InChIKey: JHUARAHIVKZCEZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.77, ALogP 3.66, HBA 6, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: JGDPSOPIOJSLOH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.44, ALogP 3.4, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: XLSJJURYPDVBLH-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 436.44, ALogP 3.69, HBA 5, HBD 3, PSA 127.36, QED 0.35
Compound (SMILES): COc1ccccc1CNC(=O)CN(C)CC(=O)Nc1cccc(F)c1
InChIKey: DYAUUYARHJPBQV-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 359.4, ALogP 2.02, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1
InChIKey: ILUMQLYFKWBLHQ-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 454.58, ALogP 4.03, HBA 9, HBD 1, PSA 98.42, QED 0.52
Compound (SMILES): Cc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1.O=C(O)C(=O)O
InChIKey: XFRWTVYNCXXDDH-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 348.47, ALogP 2.13, HBA 7, HBD 0, PSA 52.41, QED 0.71
Compound (SMILES): CCOc1ccccc1C(=O)NC(C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)C(C)C
InChIKey: PPFNPWUFCNYZBI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.49, ALogP 3.07, HBA 8, HBD 2, PSA 132.65, QED 0.44
Compound (SMILES): Cc1cc(C)nc(Nc2ccccc2F)n1.Cl
InChIKey: RYOCWWNFVVNJLQ-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 217.25, ALogP 2.98, HBA 3, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCCN1CCCCC1
InChIKey: IYOQADZXPHKQSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 4.19, HBA 5, HBD 1, PSA 65.09, QED 0.71
Compound (SMILES): Cc1ccc(NC2=CC(=O)CC(c3ccc(Cl)cc3)C2)cc1
InChIKey: BWPXHLQDZDKORO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.81, ALogP 5.09, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccn1
InChIKey: GSDWDJIXYNZUOJ-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 433.52, ALogP 3.2, HBA 9, HBD 0, PSA 82.15, QED 0.31
Compound (SMILES): COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIKey: OYZLPDKVJTUVOZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 270.24, ALogP 3.41, HBA 5, HBD 0, PSA 78.4, QED 0.54
Compound (SMILES): CC(OC(=O)c1cccnc1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: SHULRZSSPLCSGN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.32, ALogP 1.67, HBA 6, HBD 1, PSA 86.75, QED 0.84
Compound (SMILES): COCCCNC(=O)Cn1cc2c(n1)CCC(C)C2
InChIKey: ZXFSFNKIMCEDAQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.36, ALogP 1.16, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1ccc[n+](CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1.[Cl-]
InChIKey: LSBDJSFRKSSQNA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.62, ALogP 3.88, HBA 1, HBD 1, PSA 32.98, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2cccc3ccccc23)C1
InChIKey: NUNMABSCYRGOJH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.47, ALogP 3.83, HBA 5, HBD 1, PSA 75.29, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1
InChIKey: OCCIHTAECMGNGS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 565.68, ALogP 4.23, HBA 8, HBD 2, PSA 134.49, QED 0.29
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1
InChIKey: YQJXMBLPZUBEAU-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.46, ALogP 3.42, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): O=Nc1c(O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: LCPKEDJBCQNBRG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.16, ALogP 5.1, HBA 4, HBD 1, PSA 54.59, QED 0.68
Compound (SMILES): Cc1cc(N2C(=O)CC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)no1
InChIKey: KFTVOUUHVUJJOW-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 430.51, ALogP 3.02, HBA 6, HBD 0, PSA 69.89, QED 0.58
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2oc1=O
InChIKey: CKYINRFRIDYIOV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.3, ALogP 2.45, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): CCOCCCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIKey: IPHHTLIEQRHCPQ-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 378.47, ALogP 3.07, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): C=CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JVDFMDMDVXFQIR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.4, ALogP 1.9, HBA 6, HBD 1, PSA 72.68, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2F)CC1
InChIKey: XWUSCSPSBOCUEY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 2.35, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): Br.Nc1ccc(OCC(O)C[n+]2ccc(CCS(=O)(=O)[O-])cc2)cc1
InChIKey: AKEHHKCVAFCMCJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.41, ALogP 0.08, HBA 6, HBD 2, PSA 116.56, QED 0.39
Compound (SMILES): COc1ccccc1N=C(S)N1CCCC(c2nc3cc(C)ccc3[nH]2)C1
InChIKey: DMCYWNSJWQCUFB-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 380.52, ALogP 4.68, HBA 3, HBD 2, PSA 53.51, QED 0.39
Compound (SMILES): C=CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1
InChIKey: MXMQHKDDBRPCTJ-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 295.3, ALogP 0.94, HBA 7, HBD 1, PSA 99.64, QED 0.56
Compound (SMILES): CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: LUIZBGHMMRKFLE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.57, ALogP 2.93, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CC1CC(C)CN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])C1
InChIKey: RNPPNPCBYYIBHT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.39, ALogP 2.65, HBA 8, HBD 2, PSA 123.35, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NC(S)=Nc2ccc(O)cc2)cc1
InChIKey: GHAGEDPJJVVFKL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 302.36, ALogP 3.21, HBA 4, HBD 3, PSA 70.92, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1OC
InChIKey: OYDNWIJXSOGFSN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.44, ALogP 3.23, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): Cc1cccc(NC2=NC(=O)C(Cc3ccccc3)S2)n1
InChIKey: DWNXKVBAOKIMQH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 3.04, HBA 4, HBD 1, PSA 54.35, QED 0.95
Compound (SMILES): COc1ccc2c(c1)C1NC(S)=NC(C)(O2)C1C(=O)Nc1ccccc1C
InChIKey: OMEBMIFLGJRKPD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.47, ALogP 3.3, HBA 5, HBD 3, PSA 71.95, QED 0.71
Compound (SMILES): CCCCn1nnnc1SCC(=O)NCc1ccco1
InChIKey: RODCHMIHGXMAKB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.37, ALogP 1.47, HBA 7, HBD 1, PSA 85.84, QED 0.74
Compound (SMILES): CCCOc1cccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c1
InChIKey: PFTKERJZANWJQA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.52, ALogP 3.62, HBA 6, HBD 1, PSA 79.31, QED 0.57
Compound (SMILES): O=C(c1ccccc1)N1CCN=C1c1ccccc1
InChIKey: HCXBTPLQOARCNC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.3, ALogP 2.59, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): CN(C)c1cccc(C(=O)NCc2ccc(Cl)cc2)c1
InChIKey: MDMNERGVVONEAX-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 288.78, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Nc1c(-c2ccccn2)cnn1-c1nc(-c2ccc(F)cc2)cs1
InChIKey: KVLQFTROVUUAOF-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 337.38, ALogP 3.78, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3C)n2)n1
InChIKey: JXEAUPGVDKAYKP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.34, ALogP 2.93, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): COc1cccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)c1
InChIKey: ASSYJPCLSRNQGT-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 442.97, ALogP 4.43, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): COc1ccc(C2=COc3ccccc3C(=O)N2)cc1
InChIKey: GXNXBPRXDFRGQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.28, ALogP 2.82, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(C)OCCCNC(=O)CCN1C(=O)COc2ccccc21
InChIKey: CYOFPTBBEZRXHE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 1.73, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CN(C)C(CNC(=O)c1cccc(C(F)(F)F)c1)c1ccco1
InChIKey: HQGXNVWYVJRNIR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.32, ALogP 3.33, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): COc1cccc(C2=NOC(C(=O)NC3CCCCC3)C2)c1
InChIKey: GOKNYOHQPLPAOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 34570 nM (pChEMBL 4.460000038146973)
Descriptors: MW 302.37, ALogP 2.64, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): COC(=O)c1ccc(-c2ccco2)n1Cc1cccc(C)c1
InChIKey: IZKHNPFFNFUQKH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.34, ALogP 3.89, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc(C)cc(C)c2s1.Cl
InChIKey: DGOMJXBQAVSQAX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.72, ALogP 4.69, HBA 6, HBD 0, PSA 73.82, QED 0.41
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1n[nH]c2c3cc(C)cc(C)c3nc-2n1)c1ccccc1
InChIKey: RYTCZAHYDFDMGC-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 449.54, ALogP 3.76, HBA 7, HBD 1, PSA 101.07, QED 0.34
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCOCC2)nc1
InChIKey: IDHWPIKQVQMKCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.34, ALogP 0.17, HBA 5, HBD 0, PSA 62.74, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: PPJGTZGBQQSKPF-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 383.88, ALogP 3.44, HBA 4, HBD 1, PSA 71.11, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CCc2ccccc2)CC(=O)C(C)(C)C)cc1
InChIKey: KRRAOBCOGQCLCS-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 387.55, ALogP 4.28, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(C(C)C)on1
InChIKey: PEJPYZVQSZEMNY-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 407.3, ALogP 5.22, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): Cc1cccc(OCC(=O)NCC2CCCO2)c1C
InChIKey: UPMPQBZVCYDMQF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.34, ALogP 1.98, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CNc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N
InChIKey: ZKWCKRKUUTZMLC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.34, ALogP 3.83, HBA 5, HBD 1, PSA 71.08, QED 0.78
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: GVAOJRDPUXIWHY-JTQLQIEISA-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 330.34, ALogP 0.63, HBA 5, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O
InChIKey: HECYQAMBHBDMRR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.33, ALogP 3.72, HBA 2, HBD 1, PSA 42.09, QED 0.91
Compound (SMILES): CCCC[C@@H]1CN=C(N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OJDAJFVUJSNUHG-CQSZACIVSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.36, ALogP 4.46, HBA 3, HBD 1, PSA 41.62, QED 0.74
Compound (SMILES): CC1CCCCN1C(=O)C1CC(c2ccc(F)cc2)=NO1
InChIKey: XBWJWILMSKPUBI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 290.34, ALogP 2.72, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): CC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O
InChIKey: MCGDILBNDMXNQR-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 271.28, ALogP 1.94, HBA 5, HBD 1, PSA 85.09, QED 0.9
Compound (SMILES): CC/C(NCC1CCCO1)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: XNEJJHRVMQDLBD-CCEZHUSRSA-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 377.83, ALogP 2.36, HBA 5, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: LZWIHINQWHMUFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.54, ALogP 3.27, HBA 5, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)NCCC1=CCCCC1
InChIKey: NCBSBKAQNVOFEQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.36, ALogP 2.56, HBA 4, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): COCCNC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: XTUHFAGQWDCJLS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.34, ALogP 2.13, HBA 4, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): CC1CCCC(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1C
InChIKey: JYWWOIUSLQXPAC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 377.92, ALogP 3.52, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1cc(N)n2ncc(-c3ccc(F)cc3)c2n1
InChIKey: QBSKANVWHNBSBU-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 242.26, ALogP 2.43, HBA 4, HBD 1, PSA 56.21, QED 0.71
Compound (SMILES): O=C(CCSCc1cccc(Cl)c1)NCCC1=CCCCC1
InChIKey: LGMQZBITAKAYTJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.92, ALogP 4.97, HBA 2, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1
InChIKey: ZCGBZAAFUIVOKT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.51, ALogP 4.19, HBA 7, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): CC(=O)c1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)s1
InChIKey: WMKHHXWSTGCLKZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.48, ALogP 3.83, HBA 4, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ccc2[nH]ncc2c1
InChIKey: XMELLZLNYDJDBW-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 330.19, ALogP 3.51, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CC(C)CNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: BDFATPKDJNCZEI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.32, ALogP 1.62, HBA 5, HBD 3, PSA 121.57, QED 0.5
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(Br)cc1
InChIKey: KJHGRSFROPLPID-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 307.22, ALogP 4.26, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1
InChIKey: QEGDUZZYEOGAGI-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 373.48, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCOCC3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIKey: INTUHPHZWAMJSJ-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 397.44, ALogP 0.15, HBA 9, HBD 0, PSA 91.36, QED 0.57
Compound (SMILES): CC(=O)c1ccccc1OCCn1nnc(-c2ccc(C)cc2)n1
InChIKey: QVMLCRYEZMUQAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.37, ALogP 2.93, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: WPHLHUDLYLYABE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.34, ALogP 1.96, HBA 4, HBD 3, PSA 73.47, QED 0.52
Compound (SMILES): Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CCCCS(=O)(=O)[O-]
InChIKey: OWSQBOSBRUSBEQ-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 473.49, ALogP 1.89, HBA 10, HBD 0, PSA 173.66, QED 0.12
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccco1)CCCC2
InChIKey: RJQJKCVREFCPDO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.32, ALogP 3.42, HBA 3, HBD 1, PSA 51.47, QED 0.93
Compound (SMILES): COCCn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc21
InChIKey: LNNONQLXNXOIOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.49, ALogP 2.8, HBA 6, HBD 2, PSA 85.25, QED 0.57