lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)COC(=O)/C=C/c1cnc2ccccc2n1
InChIKey: LNFRHKPJZHCZOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.33, ALogP 0.95, HBA 6, HBD 1, PSA 90.41, QED 0.46
Compound (SMILES): CC(c1ccccc1)C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: NOCKQMOIGSIBGQ-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 282.37, ALogP 2.54, HBA 5, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): CCCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21
InChIKey: FFNDQAITXYXHQB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.38, ALogP 4.07, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): Cc1cc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIKey: ZOZCXFUMHHBNRH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 220.27, ALogP 2.89, HBA 3, HBD 0, PSA 46.38, QED 0.57
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)coc23)CC1
InChIKey: HNJGSVLTNYDANM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.47, ALogP 3.31, HBA 6, HBD 1, PSA 66.15, QED 0.72
Compound (SMILES): O=C(c1cc(C(=O)NCc2ccccc2)c(=O)n(Cc2ccccc2)c1)c1cc(Cl)ccc1O
InChIKey: BLNVTRUCCCLLNE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 472.93, ALogP 4.42, HBA 5, HBD 2, PSA 88.4, QED 0.39
Compound (SMILES): Sc1nnc(NCCCN2CCOCC2)s1
InChIKey: MYSLHXSJJRCBGO-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 260.39, ALogP 0.96, HBA 7, HBD 2, PSA 50.28, QED 0.61
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc(-n2cnnn2)c(C)c1
InChIKey: ODFXKEAJBVIDFX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 359.41, ALogP 1.46, HBA 7, HBD 1, PSA 99, QED 0.72
Compound (SMILES): O=C(c1cccs1)N(Cc1ccco1)Cc1cc2ccccc2nc1O
InChIKey: YZDSQJCYHZGLBR-UHFFFAOYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 364.43, ALogP 4.44, HBA 5, HBD 1, PSA 66.57, QED 0.57
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccccn2)cc1)S(=O)(=O)c1ccccc1
InChIKey: RHOMYXZJIRJIPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.43, ALogP 3.16, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)no1
InChIKey: STAKNTBCLFFFTI-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 324.76, ALogP 3.55, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): CC(O)C(=O)O.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IIZVTUWSIKTFKO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(-c2ccc(F)cc2)o1
InChIKey: SSRAGOVWFBNZDO-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 309.34, ALogP 4.06, HBA 2, HBD 1, PSA 42.24, QED 0.77
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: NRHGSUHXTHJPKT-LFYBBSHMSA-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 352.43, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2
InChIKey: OVTRWWAFZIYZGF-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 469.54, ALogP 3.35, HBA 9, HBD 1, PSA 91.68, QED 0.43
Compound (SMILES): O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: OWXPVOOCDZDFSN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.86, ALogP 3.41, HBA 3, HBD 2, PSA 76.64, QED 0.71
Compound (SMILES): COc1ccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC
InChIKey: CFHOSOJNGDZDIW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.46, ALogP 2.9, HBA 7, HBD 2, PSA 90.3, QED 0.66
Compound (SMILES): O=C(O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: IZEIESVXVPLADJ-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 366.34, ALogP 2.47, HBA 6, HBD 1, PSA 97.22, QED 0.82
Compound (SMILES): CSc1nc(NCc2ccccc2)c2c3c(sc2n1)CN(C)CC3
InChIKey: HVPTYPCHZLMTBD-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 356.52, ALogP 4.01, HBA 6, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)CC2C(=O)NCCN2CC(C)(C)C)cc1
InChIKey: FNDVYTUCJRTZDD-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 361.49, ALogP 1.59, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccccc1
InChIKey: QSMANPQWMAPYKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.36, ALogP 3.04, HBA 5, HBD 1, PSA 67.64, QED 0.68
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=O)c2C)c1
InChIKey: VXWAFFKYYPGUPG-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 78692 nM (pChEMBL 4.099999904632568)
Descriptors: MW 315.33, ALogP 2.48, HBA 6, HBD 0, PSA 74.6, QED 0.64
Compound (SMILES): CCc1n[nH]c(SCC(=O)Nc2ccccc2Cl)n1
InChIKey: PJOLSPZWZBGZTB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.78, ALogP 2.75, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: JHOKDKRJLBZKMI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.49, ALogP 2.97, HBA 6, HBD 0, PSA 66.65, QED 0.64
Compound (SMILES): Nc1ccccc1Oc1c(F)c(F)c(Oc2ccccc2N)c(F)c1F
InChIKey: CTYJQBYSUKSJHE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.3, ALogP 4.99, HBA 4, HBD 2, PSA 70.5, QED 0.39
Compound (SMILES): Cc1cc(C)nc(Nc2ccc(Br)cc2C(=O)O)n1.Cl
InChIKey: REBDQQRARHPUJB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.16, ALogP 3.3, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: CRPJJPYSSBAAHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.36, ALogP 3.85, HBA 6, HBD 3, PSA 104.67, QED 0.58
Compound (SMILES): CCn1cc(C(=O)Nc2nncs2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: BYWZJBFPWYSTGX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.52, ALogP 2.82, HBA 9, HBD 1, PSA 113.57, QED 0.45
Compound (SMILES): O=C(Nc1scc(-c2ccc(F)cc2)c1C(=O)O)c1ccco1
InChIKey: YBUUIBNBZXTVJK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.32, ALogP 4.1, HBA 4, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CCSNJERMAQFWPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.44, ALogP 3.28, HBA 5, HBD 2, PSA 106.27, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CN(C)Cc2nc(O)c3cc(Br)cc(Br)c3n2)cc1
InChIKey: RMMFYKANSQEURB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3788 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494.19, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1F
InChIKey: KNGLOTHZCAGGLE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.4, ALogP 2.23, HBA 7, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIKey: QMRQTGHCJRDBGC-MDWZMJQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 579.63, ALogP 3.61, HBA 8, HBD 2, PSA 140.34, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)c1cnc(Nc2ccccc2)s1
InChIKey: MMWLSLOVMJAJPD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.36, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn(C3CCCCC3)c(=O)c21
InChIKey: VMNVIXIYVIMKFR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.57, ALogP 4.19, HBA 6, HBD 0, PSA 80.69, QED 0.43
Compound (SMILES): Cn1c(C(=O)NCCCN2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: RVKMBOMZBXZPDJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.52, ALogP 3.03, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): OC(C#CCN1CCCC1)(c1ccccc1)c1cccc(F)c1
InChIKey: DQFQFRBUYJPXKR-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 309.38, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(CC3CCCO3)C(=S)N2C)c(OC)c1
InChIKey: KDKDUATVJYPCIV-DHDCSXOGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.45, ALogP 2.28, HBA 5, HBD 0, PSA 51.24, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)CCCN2N=O
InChIKey: QMYWMBKZLHGACT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 176.22, ALogP 2.43, HBA 2, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIKey: JBFGNJPQRHYAFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.91, ALogP 2.53, HBA 6, HBD 1, PSA 113.61, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1
InChIKey: HINKLXOWUYQCAJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 500.71, ALogP 2.61, HBA 7, HBD 1, PSA 82.19, QED 0.55
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nc[nH]n2)c1
InChIKey: WZONGYYMJJLQNM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.49, ALogP 2.36, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): CCN1C(=O)c2ccc(C(=O)NNC(=O)c3cccnc3)cc2C1=O
InChIKey: LCRQSLMFMKXKON-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.32, ALogP 0.77, HBA 5, HBD 2, PSA 108.47, QED 0.63
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(-n2cnnc2)c1
InChIKey: DWHXTEMEZSRFIP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 349.39, ALogP 2.36, HBA 6, HBD 1, PSA 72.28, QED 0.78
Compound (SMILES): CN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: FRQMCEQCCXIZFU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 515.53, ALogP 1.26, HBA 8, HBD 3, PSA 156.59, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(N)=O)n2CCc2ccccc2)c1
InChIKey: OYBNBCRYWDRTSI-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 487.65, ALogP 3.18, HBA 7, HBD 1, PSA 111.18, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2c3ccccc3CC2C)CC1
InChIKey: WTHIMPRNVATMHO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.5, ALogP 3.35, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: AOWWPPRQDWLDJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.91, ALogP 3.38, HBA 5, HBD 2, PSA 112.65, QED 0.54
Compound (SMILES): CN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIKey: AYSCDUFCEXUMGS-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.35, ALogP 2.2, HBA 2, HBD 0, PSA 40.39, QED 0.41
Compound (SMILES): Clc1ccc(-c2cc3ccccc3nc2N2CCOCC2)cc1
InChIKey: MOJDOVILLUVRPK-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 324.81, ALogP 4.39, HBA 3, HBD 0, PSA 25.36, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccccc1
InChIKey: YXRZPWSCYIXPDK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.35, ALogP 4.11, HBA 5, HBD 0, PSA 61.31, QED 0.66
Compound (SMILES): CN(C)C(=O)CSCc1c(Cl)cccc1Cl
InChIKey: XDXRTCWAJFAFQS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.2, ALogP 3.31, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCCCCC2)c1
InChIKey: GWQDHUFCLJATGB-XDJHFCHBSA-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 352.43, ALogP 3.76, HBA 3, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: YOKQKZGQJXQEEX-VQHVLOKHSA-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 345.4, ALogP 2.67, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1
InChIKey: MHQIQHITMOMKKW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.53, ALogP 5.6, HBA 8, HBD 1, PSA 63.84, QED 0.44
Compound (SMILES): CCC(NC(C)c1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: VGVRPXDWSAJPOU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.37, ALogP 2.05, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): COc1cccc(CNCc2cccc(Br)c2)c1OC.O=C(O)C(=O)O
InChIKey: DQNGPXYPKSIQMR-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 336.23, ALogP 3.76, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1
InChIKey: DQSDWZSAOXTZJJ-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.42, ALogP 1.17, HBA 9, HBD 3, PSA 142.62, QED 0.51
Compound (SMILES): COc1ccc2c(C(=O)CCl)c[nH]c2c1
InChIKey: KCKIWBIWXRTIEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.66, ALogP 2.6, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): CCC1CCCCN1c1nc2c(C=O)c(C)nn2c2ccccc12
InChIKey: OTGZSSWDGWKZSQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.41, ALogP 3.77, HBA 5, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): COc1ccc(N2CCCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
InChIKey: ZTNIYCDRVPTXFP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.37, ALogP 1.36, HBA 7, HBD 1, PSA 85.15, QED 0.76
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: XKYBPHWVOXMRHI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 23619 nM (pChEMBL 4.630000114440918)
Descriptors: MW 446.87, ALogP 4.22, HBA 7, HBD 2, PSA 122.64, QED 0.45
Compound (SMILES): CCn1nnc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: SCHXFDFTQJLIAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.83, ALogP 2.73, HBA 7, HBD 2, PSA 97.87, QED 0.68
Compound (SMILES): CNc1nc(NN)nc(Nc2ccccc2)n1
InChIKey: MSZFYWINVAAFKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.26, ALogP 0.94, HBA 7, HBD 4, PSA 100.78, QED 0.46
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC=C(n2c(O)nc3ccccc32)CC1
InChIKey: YJAVNEAVYLFONN-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 352.37, ALogP 3.66, HBA 4, HBD 2, PSA 70.39, QED 0.74
Compound (SMILES): NC1=NC(=O)S/C1=C\c1ccc(O)cc1
InChIKey: KZTAWJUZFLOYKH-YVMONPNESA-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 220.25, ALogP 1.96, HBA 4, HBD 2, PSA 75.68, QED 0.76
Compound (SMILES): Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3F)c2cc1Cl
InChIKey: VKSUKTXYJYINFQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.8, ALogP 4.53, HBA 3, HBD 0, PSA 33.45, QED 0.65
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1
InChIKey: QEDGILHXYBACHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.64, ALogP 5.6, HBA 8, HBD 1, PSA 72.7, QED 0.31
Compound (SMILES): Clc1ccc(OCCOCCOc2cccc3cccnc23)c(Br)c1
InChIKey: PKEWSUMWMHHKLB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69493 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 422.71, ALogP 5.13, HBA 4, HBD 0, PSA 40.58, QED 0.47
Compound (SMILES): O=C(c1cccs1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: MIWXWTMHANIIFK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.41, ALogP 3.96, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCCO3)o1
InChIKey: DDLJZFAOSJTJLL-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 441.51, ALogP 3.82, HBA 6, HBD 1, PSA 94.84, QED 0.62
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Br)C1
InChIKey: GBGGHUKDOVTPEX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 510.45, ALogP 3.56, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN3C(=O)C4C5C=CC(C5)C4C3=O)c2c1
InChIKey: KBVZYVDFFQIVIW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.42, ALogP 2.83, HBA 3, HBD 1, PSA 62.4, QED 0.68
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: LSESDHYDBANFLI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.55, ALogP 3.71, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): CCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(Cl)cc2)s1
InChIKey: HIRWZATXABXDJG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 374.88, ALogP 2.76, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)NNC(=S)NC(=O)c2cccnc2)cc1
InChIKey: HRSBUDQDZCRYCG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 344.4, ALogP 0.97, HBA 5, HBD 3, PSA 92.35, QED 0.57
Compound (SMILES): Nc1c(Br)cc2oc(-c3ccccc3)nc2c1Br
InChIKey: YXHPZBKRNNWMLV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.03, ALogP 4.6, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2
InChIKey: CJTDJZMSVHRDDF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.56, ALogP 3.39, HBA 5, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): Cc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2cc3occc3n12
InChIKey: ZSMYGMGZXWMROB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.41, ALogP 2.3, HBA 6, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2cc3ccccc3cc2O)CC1
InChIKey: FNJJBUJUTCSQHD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.38, ALogP 2.96, HBA 4, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2
InChIKey: GFQAJAJPYCKMRE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.41, ALogP 4.05, HBA 7, HBD 2, PSA 98.78, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N=Nc3ccc(O)cc3)cc2)cc1
InChIKey: HYRBPEPJMDRFKR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.43, ALogP 4.92, HBA 5, HBD 2, PSA 91.12, QED 0.63
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccsc1)n2Cc1ccccc1
InChIKey: LSYAGGOKGPTWSP-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 380.47, ALogP 3.46, HBA 6, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): FC(F)(F)C1=NC(C(F)(F)F)=NP(N2CCOCC2)(N2CCOCC2)=N1
InChIKey: LQFCDVIWFLDPRP-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 407.26, ALogP 2.53, HBA 7, HBD 0, PSA 62.02, QED 0.52
Compound (SMILES): CC(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIKey: MMGBYFXEDFDPDN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.68, ALogP 2.3, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2c(F)cc(F)cc2s1
InChIKey: KUUPFDHYVLXLMU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.35, ALogP 4.15, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCC(C(=O)NCCCN(CC)Cc1ccccc1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: RLDIEDXPMOXHJI-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 476.65, ALogP 4.9, HBA 6, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): COc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: VRPOPGBAVTWUJS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.35, ALogP 3.48, HBA 4, HBD 0, PSA 55.14, QED 0.85