lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)COC(c2cccn2Cc2ccc(F)cc2Cl)=N1
InChIKey: WMMAVQUZAXXMJJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.77, ALogP 3.88, HBA 3, HBD 0, PSA 26.52, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(NNC(C)=O)c([N+](=O)[O-])c1
InChIKey: SGPJORXZSYJPDS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.24, ALogP 1.23, HBA 6, HBD 2, PSA 110.57, QED 0.47
Compound (SMILES): Cc1ccc(C)c(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)c1
InChIKey: PZIDDFJWPWQCMT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.48, ALogP 6.16, HBA 2, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC1CCCC1
InChIKey: OSCFKQNKZJSGKK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.37, ALogP 2.45, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1cc(NCc2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIKey: IMBYBEIFZUYXOL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.39, ALogP 4.32, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): CC(C)c1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1
InChIKey: PHQHLMATISFLFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.57, ALogP 5.09, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1C
InChIKey: OBAIJYPSOFGHNK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.45, ALogP 4.08, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: YRZMMNGSWNUIPH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.41, ALogP 2.64, HBA 6, HBD 1, PSA 102.16, QED 0.75
Compound (SMILES): Cc1cccc(-c2nnc(SCc3ccccc3)o2)c1
InChIKey: WOBDITFXXDFSMS-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 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1C
InChIKey: DIZPSQDTBTVPMP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.35, ALogP 3.65, HBA 5, HBD 1, PSA 90.06, QED 0.58
Compound (SMILES): Cc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C
InChIKey: IVLCROJSRREFRN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.34, ALogP 2.8, HBA 3, HBD 2, PSA 58.95, QED 0.83
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1
InChIKey: MBARLIANCJKEAH-CJLVFECKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.49, ALogP 5.46, HBA 4, HBD 1, PSA 70.71, QED 0.32
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)c(OC)c2)c1
InChIKey: KYPSKTLCRCBHDD-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 = 6677 nM (pChEMBL 5.170000076293945)
Descriptors: MW 382.21, ALogP 2.46, HBA 6, HBD 0, PSA 66.76, QED 0.74
Compound (SMILES): COc1ccccc1C(c1nnnn1CC1CCCO1)N1CCC(C(N)=O)CC1.Cl
InChIKey: QZEABRSLROOOCK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.48, ALogP 1.15, HBA 8, HBD 1, PSA 108.39, QED 0.74
Compound (SMILES): O=C(NCC1CCCCC1)C1CCCN(C(=O)NC2CCCCC2)C1
InChIKey: DFMBEFSWAYJZMQ-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 349.52, ALogP 3.44, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(O)c1nccnc1C(=O)Nc1ccccc1N1CCOCC1
InChIKey: WTVSRSFNSNCZMP-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 328.33, ALogP 1.26, HBA 6, HBD 2, PSA 104.65, QED 0.87
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O
InChIKey: KXSZSABXZNPBQV-IZZDOVSWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.36, ALogP 3.98, HBA 7, HBD 1, PSA 109.28, QED 0.43
Compound (SMILES): COC(=O)c1cc(CSc2nc3ccccc3[nH]2)oc1C
InChIKey: SCILOYVDEOLWKS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.36, ALogP 3.54, HBA 5, HBD 1, PSA 68.12, QED 0.59
Compound (SMILES): CCOC(=O)C1CCCN(c2c(NCCN3CCCCC3CC)c(=O)c2=O)C1
InChIKey: UWAZHCGEUPWAMV-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 391.51, ALogP 1.74, HBA 7, HBD 1, PSA 78.95, QED 0.53
Compound (SMILES): CCn1nnnc1SCC(=O)NC1CCCC1
InChIKey: FYTIGBUIMRVESQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.35, ALogP 0.84, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): CC1(C)CC2(CCCN(C(S)=Nc3ccccc3)C2)CCO1
InChIKey: NRMFQEXWQDJACQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.49, ALogP 4.28, HBA 2, HBD 1, PSA 24.83, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)CC2C(=O)NCCN2C(S)=Nc2ccccc2)c1
InChIKey: GMDZMIXGHXJMPN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.49, ALogP 2.74, HBA 3, HBD 3, PSA 73.8, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NCCN1CCNC1=O
InChIKey: PBFNWSZRVYRLTO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.76, ALogP 1.5, HBA 3, HBD 3, PSA 82.7, QED 0.77
Compound (SMILES): O=C(/C=C/NCc1ccc(F)cc1)c1ccccc1
InChIKey: OOAURUOEDHPQSS-ZHACJKMWSA-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 255.29, ALogP 3.31, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCN(C(=O)CSc1ncccn1)C1CCS(=O)(=O)C1
InChIKey: GKUBKSIJLOPINP-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 315.42, ALogP 0.6, HBA 6, HBD 0, PSA 80.23, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1Cl)NC1(C(=O)N2CCOCC2)CCCCC1
InChIKey: CSJLCIQIOHGNHX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.86, ALogP 3.02, HBA 3, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: MQNUUTHVADAYJF-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 461.91, ALogP 2.59, HBA 7, HBD 2, PSA 117.05, QED 0.46
Compound (SMILES): Cc1cccc(Oc2c(C=O)c3ccccc3n2C)c1
InChIKey: QHXHYVGYLMKQRI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 265.31, ALogP 4.09, HBA 3, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): COc1cccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: MXPXKKHLAVVUIX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.46, ALogP 3.47, HBA 4, HBD 1, PSA 42.96, QED 0.84
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1c([N+](=O)[O-])cnn1C
InChIKey: NMXQQJQVLBSPHU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.28, ALogP 1.9, HBA 6, HBD 1, PSA 99.29, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(CSCCOc3ccc(Cl)cc3)s2)cc1
InChIKey: AYDOQZYUYIMJKI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.97, ALogP 5.46, HBA 6, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCN(C)CC4)sc3c2c1
InChIKey: GBUJEANGANYXDW-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  34010 nM (pChEMBL 4.4679999351501465)
Descriptors: MW 399.52, ALogP 2.68, HBA 6, HBD 1, PSA 65.79, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nnc(S)n1-c1ccc(Cl)cc1
InChIKey: OHUIDCWVRWANQZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.79, ALogP 2.92, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): Oc1ccc(C[C@H]2CN=C(S)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: GSRPFJHNIQAGEB-INIZCTEOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.43, ALogP 5.19, HBA 3, HBD 2, PSA 35.83, QED 0.49
Compound (SMILES): CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccco1
InChIKey: KXOCFNLXACBBKO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.81, ALogP 4.64, HBA 5, HBD 0, PSA 43.85, QED 0.64
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)C1c1ccccc1
InChIKey: AVUMYLIDAJXAKA-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 365.43, ALogP 2.61, HBA 5, HBD 1, PSA 73.74, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)s1
InChIKey: OLFHWIKZBYFSJF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.88, ALogP 4.19, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): CN1/C(=C\C=C2/SC(=S)N(CC(=O)O)C2=O)C(C)(C)c2ccccc21
InChIKey: WOANOBPXYMWGAU-QKPPEBSVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.13, HBA 5, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)CNC(=O)Cn1cnc2sc(C)c(C)c2c1=O
InChIKey: FZUPESFCRZZEFE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.46, ALogP 1.84, HBA 7, HBD 2, PSA 102.32, QED 0.66
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])coc2c1
InChIKey: OESHORBLLAYHSH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 412.4, ALogP 3.69, HBA 7, HBD 1, PSA 120.91, QED 0.36
Compound (SMILES): O=C(c1ccc(O)nn1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZCVKLCLDOGOZLV-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.44, ALogP 1.48, HBA 6, HBD 1, PSA 103.7, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCn2c(nc3ccccc32)C1
InChIKey: CGWRFXPAJVKACH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 1.59, HBA 4, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)C(S)=Nc3ccc(C)cc3)cc2c1
InChIKey: LDWVXFUFWGWDGO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 437.57, ALogP 4.86, HBA 5, HBD 2, PSA 67.18, QED 0.33
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: OINYTDZVYACDRP-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 369.48, ALogP 4.53, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(OC)c(NC(=O)c2sc3ncn(CC(=O)N4CCOCC4)c(=O)c3c2C)cc1Cl
InChIKey: SETFLKYGDHDFDJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.97, ALogP 2.55, HBA 9, HBD 1, PSA 111.99, QED 0.55
Compound (SMILES): COc1ccccc1OCCn1cc(/C=C(\C#N)C(=O)NCc2ccco2)c2ccccc21
InChIKey: PXMVHXMJVWCZIQ-XDJHFCHBSA-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 441.49, ALogP 4.55, HBA 6, HBD 1, PSA 89.42, QED 0.3
Compound (SMILES): Cn1cnnc1SCC(=O)N1CCc2ccccc21
InChIKey: QNIXRLGNXDWEPP-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 274.35, ALogP 1.5, HBA 5, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CC(=O)NC4CCCCC4)nc(C)c3c2C)cc1
InChIKey: HCTCETBGDYMIIY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 2.96, HBA 6, HBD 1, PSA 81.81, QED 0.74
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: DAOPEHMXPXDRRF-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 482.91, ALogP 4.96, HBA 8, HBD 1, PSA 116.36, QED 0.23
Compound (SMILES): O=C(O)CCCCCNCc1ccncc1
InChIKey: HQPVIBCHRVXIKX-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 222.29, ALogP 1.82, HBA 3, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(NC(=O)/C=C/c3ccco3)c2)cc1C
InChIKey: QNTRCCZGGDFCKC-ZHACJKMWSA-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 360.41, ALogP 4.8, HBA 3, HBD 2, PSA 71.34, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c(OC)c1
InChIKey: VHGRKJFEYYBBLR-FNORWQNLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.31, ALogP 2.57, HBA 6, HBD 1, PSA 85.97, QED 0.67
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(C)C2)o1
InChIKey: KVUFYRDYZXBVAH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.58, ALogP 3.92, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): O=C(COC(=O)c1cccnc1O)NC1CCCCCC1
InChIKey: UBSGLVOYDIZWJW-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 292.34, ALogP 1.78, HBA 5, HBD 2, PSA 88.52, QED 0.65
Compound (SMILES): CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1.Cl
InChIKey: USWOJBAOURVKJW-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 475.01, ALogP 4.3, HBA 5, HBD 2, PSA 90.65, QED 0.4
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(C(=O)Cc3nonc3C)C2)cc1
InChIKey: YXPPVBQJKFNGDK-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 359.45, ALogP 2.76, HBA 6, HBD 0, PSA 76.3, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1OCc1cc(F)cc(F)c1
InChIKey: OVHKSUOTLBQGSO-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 357.36, ALogP 4.58, HBA 4, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): CCOc1ccccc1CN1CCN(C2CCC2)CC1CCO
InChIKey: RHDKGOWYJBZCNX-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 318.46, ALogP 2.51, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): Sc1nnc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1
InChIKey: NZNVJIVQSTURJS-LSDHHAIUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.4, ALogP 3.83, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(N)=O
InChIKey: VUUPUWOSZDHQIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.33, ALogP 0.88, HBA 8, HBD 1, PSA 126.17, QED 0.45
Compound (SMILES): C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O
InChIKey: ZQVRGFAEBMCBEJ-ZETCQYMHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.25, ALogP 1.05, HBA 4, HBD 3, PSA 96.89, QED 0.76
Compound (SMILES): NC(=O)NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIKey: PEIZYRRPTBHWDJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.29, ALogP -1.1, HBA 6, HBD 2, PSA 135.87, QED 0.5
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2
InChIKey: ZXNHTFNNGBCORI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.42, ALogP 2.74, HBA 6, HBD 0, PSA 63.22, QED 0.76
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: WRUFFKUWLVOTDP-RDJZCZTQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.57, ALogP 2.55, HBA 7, HBD 3, PSA 139.48, QED 0.49
Compound (SMILES): N#Cc1ccccc1NC(=O)C1SC(Nc2ccccc2)=C(C(=O)Nc2ccc(Cl)cc2)C1=N
InChIKey: QKSRFKFARBTTIZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.97, ALogP 5.25, HBA 6, HBD 4, PSA 117.87, QED 0.38
Compound (SMILES): Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: XPZDEGLEXUALLX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.4, ALogP 3.96, HBA 6, HBD 0, PSA 73.48, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2ccco2)on1
InChIKey: RFHYWSDQPDPXIQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.29, ALogP 3, HBA 4, HBD 1, PSA 68.27, QED 0.92
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)C1c1cccnc1
InChIKey: AOHIHRIWDXIRCH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.44, ALogP 3.01, HBA 6, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccco1)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: VOIUZKSUEDVEPT-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 415.52, ALogP 3.29, HBA 5, HBD 1, PSA 84.55, QED 0.67
Compound (SMILES): Fc1ccccc1CN(CCN1CCOCC1)C(S)=Nc1ccccc1Cl
InChIKey: ZAJGWAKEMUYWQI-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 407.94, ALogP 4.23, HBA 3, HBD 1, PSA 28.07, QED 0.44
Compound (SMILES): Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1
InChIKey: LLVXJBRRIOUMEN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 2.45, HBA 7, HBD 1, PSA 90.02, QED 0.5
Compound (SMILES): CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C
InChIKey: AXOYUZKHFGVBJR-QFIPXVFZSA-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 528.63, ALogP 2.24, HBA 9, HBD 1, PSA 148.39, QED 0.26
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: MHGCZFJPLAZOGN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.51, ALogP 1.38, HBA 6, HBD 2, PSA 96.43, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)c(N(C)C)c(N)n(C)c1=O
InChIKey: GCLKMEJMNXMZKY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.38, ALogP -0.16, HBA 8, HBD 2, PSA 111.59, QED 0.78
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C2=NCCS2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIKey: QIRIZPLVHHYTFI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.65, ALogP 4.02, HBA 6, HBD 0, PSA 83.88, QED 0.68
Compound (SMILES): CC(C)CNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: XUFHPVOYIZCZRZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.37, ALogP 2.43, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1cccc(OC)c1
InChIKey: MNULQEHRPTZRPB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 449.54, ALogP 3.72, HBA 9, HBD 0, PSA 84.06, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc(OC)c1OC
InChIKey: ITOSKLTULUAWTA-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 369.38, ALogP 2.13, HBA 8, HBD 2, PSA 113.52, QED 0.68
Compound (SMILES): CC(C)(C#N)Nc1ccccc1
InChIKey: NCTOGJVAFQWQOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.22, ALogP 2.4, HBA 2, HBD 1, PSA 35.82, QED 0.72
Compound (SMILES): Cc1cc(SCC(=O)NC(=O)NCc2ccco2)nc2c(C)cccc12
InChIKey: RPDBDTFVNNJRRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.45, ALogP 3.56, HBA 5, HBD 2, PSA 84.23, QED 0.67
Compound (SMILES): CC(=O)N1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIKey: JRJSKKFUHRTLSD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.47, ALogP 1.03, HBA 8, HBD 1, PSA 134.45, QED 0.55
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: YBDJXIBCMORRIJ-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 385.9, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1ccc(C(C)n2cc(C(=O)NCc3ccncc3)nn2)cc1
InChIKey: QJEDXSCCONJFDR-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 321.38, ALogP 2.52, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): O=C(/C=C/Nc1ccccc1)C(F)(F)F
InChIKey: PTCXQMALTDIQMW-VOTSOKGWSA-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 215.17, ALogP 2.74, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(=O)c1ccc(N=C(S)N2CCN(C(S)=Nc3ccc(C(C)=O)cc3)C(C)C2)cc1
InChIKey: ZKYXVFYXPUCHBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.62, ALogP 4.63, HBA 4, HBD 2, PSA 65.34, QED 0.31
Compound (SMILES): COc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: CJFZFJAKMPPPFA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.28, ALogP 0.94, HBA 9, HBD 3, PSA 135.33, QED 0.5
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(O)cc2)no1
InChIKey: XFLFRKMCFBVGSA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.33, ALogP 3.06, HBA 7, HBD 2, PSA 117.01, QED 0.68
Compound (SMILES): Cc1cccc(-n2cc(-c3ccccc3)nc2S)c1
InChIKey: UUHLWJROIFBMHE-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 266.37, ALogP 4.14, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): COc1cccc(-c2nc(=S)c3c(n2CCCO)CCCC3)c1
InChIKey: ATKNXCHQVTYOQC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.45, ALogP 3.55, HBA 5, HBD 1, PSA 47.28, QED 0.85
Compound (SMILES): C=CCN1C(=O)/C(=C/Nc2c(OC)cccc2[N+](=O)[O-])C(=O)N(CCCC)C1=O
InChIKey: NFDRUDSGXYHULL-SEYXRHQNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.41, ALogP 2.68, HBA 7, HBD 1, PSA 122.09, QED 0.22