lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2ccccc2nc(SCc2cc(F)ccc2F)n1C1CCCC1
InChIKey: GIYHKPRTUPRRHY-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 372.44, ALogP 5.08, HBA 4, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)c1
InChIKey: MNOJOVPPOLSAMC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.45, ALogP 0.9, HBA 9, HBD 1, PSA 107.99, QED 0.5
Compound (SMILES): Clc1ccc(CSc2snnc2-c2ccccc2)c(Cl)c1
InChIKey: WMWBOZBFUCUNBG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.3, ALogP 5.8, HBA 4, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)Nc1nnc(C(F)(F)F)s1
InChIKey: YBGRSPGPRSVGFH-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 389.38, ALogP 2.46, HBA 6, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): CCN=C(S)Nc1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: HRGDKPJSKKORCR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.48, ALogP 4.59, HBA 4, HBD 2, PSA 46.51, QED 0.4
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: BRGIAWZCHYDCLV-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 392.94, ALogP 5.71, HBA 6, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])nc1
InChIKey: DYLDZFGJFCNZLD-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 257.25, ALogP 2.55, HBA 4, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1
InChIKey: ARFCZYBMMZZYSG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.54, ALogP 3.81, HBA 7, HBD 1, PSA 114.63, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)c2n[nH]c(S)n2)cc1
InChIKey: FQHKOFCTJHKJLZ-GDNBJRDFSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.32, ALogP 4.09, HBA 4, HBD 3, PSA 70.67, QED 0.56
Compound (SMILES): COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc(OC)c1
InChIKey: KJDCLAFAPNXASK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.52, ALogP 2.8, HBA 6, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): CCn1cc(S(=O)(=O)N2CCc3ccccc3C2)cn1
InChIKey: JHQJPPFGUUVHIQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 1.65, HBA 4, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): CC12CCC(=O)N1C(C(=O)Nc1ccc(SC(F)F)cc1)CS2
InChIKey: NLUWPCXJGKNHBO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.44, ALogP 3.39, HBA 4, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2COC(C)=O)ccc1O
InChIKey: LVYMIYJFCKIBMR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.44, ALogP 3.22, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1
InChIKey: UXKOKFCWXKARIP-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 346.39, ALogP 3.49, HBA 5, HBD 1, PSA 74.44, QED 0.73
Compound (SMILES): CCC(C)NC(=O)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1
InChIKey: YXDNLXWKFXGSOL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.56, ALogP 4.46, HBA 4, HBD 1, PSA 54.34, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1cccs1
InChIKey: JBKIJOSLCXGIMQ-UKTHLTGXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.37, ALogP 3.91, HBA 3, HBD 1, PSA 52.89, QED 0.69
Compound (SMILES): CCOC(=O)c1oc2cc(C)cc(C)c2c1C
InChIKey: UTGGECNBOIGXDA-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 232.28, ALogP 3.53, HBA 3, HBD 0, PSA 39.44, QED 0.74
Compound (SMILES): Fc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: NHAMBKFTZPQBLY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.48, ALogP 4.73, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): NC(=O)c1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1.[Br-]
InChIKey: SPKLLKOGYLLNND-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.27, ALogP 0.86, HBA 4, HBD 1, PSA 107.18, QED 0.38
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)c2c1
InChIKey: HSOOGIZKFVJGJQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.46, ALogP 6.29, HBA 4, HBD 1, PSA 72.45, QED 0.31
Compound (SMILES): Nc1nc(CSc2nc3ccccc3s2)nc(N2CCOCC2)n1
InChIKey: YHDSVRLKGAMOPM-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 360.47, ALogP 2.19, HBA 9, HBD 1, PSA 90.05, QED 0.71
Compound (SMILES): CCN1CCN(c2ncc(C(=O)Nc3ccc(F)cc3F)c3ccccc23)CC1
InChIKey: NICRJNKAIJDPQA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.44, ALogP 3.91, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)c(OC)c1
InChIKey: CQLOKDOELMJIBO-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 373.41, ALogP 0.99, HBA 8, HBD 3, PSA 124.52, QED 0.66
Compound (SMILES): CSc1ccccc1C(=O)Nc1nccs1
InChIKey: TWDQHPOYPHGISY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.35, ALogP 3.12, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)c1
InChIKey: GERZIBJSNHFDPD-ZZAQZTKVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 611.19, ALogP 8.88, HBA 4, HBD 0, PSA 42.43, QED 0.14
Compound (SMILES): NC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIKey: GLVKZSDQOYHCRS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.34, ALogP 2.99, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3nn(C)c(C)c3Cl)C2SC1
InChIKey: JPYGNUTTXKHNGF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.82, ALogP 0.75, HBA 6, HBD 2, PSA 104.53, QED 0.76
Compound (SMILES): C=CCn1c(S)nnc1-c1sccc1C
InChIKey: XSVDDETUZRLVNZ-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 237.35, ALogP 2.79, HBA 5, HBD 1, PSA 30.71, QED 0.66
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2cc(NC(=O)COc3cc(C)ccc3C)cc(C(=O)O)c2)c1
InChIKey: BXDKVYDOMKLGTB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a 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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.53, ALogP 4.65, HBA 5, HBD 3, PSA 113.96, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C4=NN(c5ccccc5)C(=O)C4)c3)cc2C(F)(F)F)CC1
InChIKey: MBLVNAVFZKEUDV-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 606.65, ALogP 5.14, HBA 6, HBD 2, PSA 97.35, QED 0.37
Compound (SMILES): Cc1nnc(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)s1
InChIKey: QENDYRNRETXJGJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.87, ALogP 3.97, HBA 7, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): CCOc1ccc(CC(=O)NN=C(S)NCCc2ccccc2)cc1
InChIKey: RWKMBYURICOFQS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.48, ALogP 2.78, HBA 3, HBD 3, PSA 62.72, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3ccc(C)cc3Cl)C2=O)cc1
InChIKey: CIIKRGRNZARRHF-ZDLGFXPLSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.99, ALogP 4.04, HBA 7, HBD 1, PSA 84.94, QED 0.36
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccnc1
InChIKey: JRXCUUSMADTAEP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.35, ALogP 3.91, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccco2)cc1
InChIKey: XQLWRIXBAIAANL-LDADJPATSA-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 366.44, ALogP 3.74, HBA 4, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)cc1
InChIKey: KKWMKNOWBWQMAL-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 486.55, ALogP 2.61, HBA 6, HBD 3, PSA 133.91, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(C)cc2)cc1
InChIKey: PCAMDPIZYVLVEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.46, ALogP 2.53, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CCCCNc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1
InChIKey: GUXJLLXOUFKPIB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.37, ALogP 1.04, HBA 9, HBD 1, PSA 98.06, QED 0.76
Compound (SMILES): CCCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)COc1ccccc1
InChIKey: JFONFEMWFNVEQL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.47, ALogP 4.16, HBA 5, HBD 1, PSA 71.89, QED 0.59
Compound (SMILES): O=C(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccco1
InChIKey: ZGJOEMVNEMLRGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.3, ALogP 2.64, HBA 6, HBD 1, PSA 85.32, QED 0.63
Compound (SMILES): O=C(c1ccc(F)cc1)n1cc(C(=S)N2CCOCC2)c2ccccc21
InChIKey: MUYAMBYYVJRWNJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.43, ALogP 3.48, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)o1
InChIKey: AHXPDTWKSROQHD-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 442.27, ALogP 4.72, HBA 5, HBD 1, PSA 83.89, QED 0.58
Compound (SMILES): Nc1nc(N)nc(-c2cc([N+](=O)[O-])ccc2O)n1
InChIKey: YWBPKAMDFDVQKV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.2, ALogP 0.32, HBA 8, HBD 3, PSA 154.08, QED 0.51
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)c2cc3c(s2)CCCC3)CC1
InChIKey: JJGFHYMXZNKGSU-HKWRFOASSA-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 332.51, ALogP 4.95, HBA 3, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NDQPAUFIBZDXJJ-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 454.93, ALogP 4.09, HBA 6, HBD 0, PSA 106.82, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cnn2-c2ccccc2)CC1
InChIKey: KKVPGYMQWFCBSN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 533.63, ALogP 4.18, HBA 7, HBD 0, PSA 101.12, QED 0.5
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1ccccc1OCc1ccc(F)cc1
InChIKey: OTMCOHJDHIHTCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.4, ALogP 1.89, HBA 7, HBD 3, PSA 115.3, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: JKOILEIYPNJUGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.32, ALogP 3.02, HBA 4, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): Cc1nc(Oc2ccccc2)c2ccccc2n1
InChIKey: NKSMDQPFZWWSRT-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 236.27, ALogP 3.73, HBA 3, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): Cc1cccc(OCCNC(=O)c2cncc(Br)c2)c1
InChIKey: BKKRVITVWBFKFM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 335.2, ALogP 2.96, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIKey: MMCGAFGYHPNKGG-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 421.5, ALogP 2.16, HBA 6, HBD 2, PSA 121.77, QED 0.69
Compound (SMILES): CCC(C(=O)NCCc1ccc(OC)c(OC)c1OC)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: LARILJBTLHJVOW-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 495.6, ALogP 4.26, HBA 8, HBD 1, PSA 91.68, QED 0.37
Compound (SMILES): N#C/C(=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1nc2ccccc2s1
InChIKey: FIFSWXQWAAINEY-KAMYIIQDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.48, ALogP 4.27, HBA 6, HBD 1, PSA 109.98, QED 0.51
Compound (SMILES): Cc1nc(NC(=O)c2ccc(OCC(C)C)cc2)sc1Cc1ccc2c(c1)OCO2
InChIKey: UBVUSOOQHOCYMA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.52, ALogP 5.06, HBA 6, HBD 1, PSA 69.68, QED 0.57
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(N)=O)=C(C#N)C1c1cccs1
InChIKey: KFVMCJDMAAMQOS-SAPNQHFASA-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 375.48, ALogP 3.23, HBA 7, HBD 2, PSA 108.7, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3ccccc3c2c1
InChIKey: NLLKBEGFXZYBFX-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 239.27, ALogP 3.5, HBA 2, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1
InChIKey: BKBIFNJLMCCFLF-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 448.51, ALogP 5.82, HBA 5, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): O=Cc1ccc(OC2C=CC(C#Cc3ccccc3)OC2CO)cc1
InChIKey: RMLHCUVOXOMOIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.37, ALogP 2.61, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): Clc1ccccc1CNc1ncnc2c1nc1n2CCCC1
InChIKey: YJABWWLXZLYLHV-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 313.79, ALogP 3.43, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCOc2ccccc2OC)cc1
InChIKey: LAKMFTJKVYGEBL-FMIVXFBMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.38, ALogP 2.91, HBA 4, HBD 1, PSA 56.79, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCC1
InChIKey: JGXRIRPMSWHGKN-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 247.29, ALogP 2.6, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C(=O)NC3CCCCC3)c3ccccc3n2)c1
InChIKey: QLAISQDDAOJLDJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 5.66, HBA 3, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): Cc1oc(CC(C)C)cc1C(=O)NCCCC(=O)O
InChIKey: KHYNXPBEBPZZQP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.32, ALogP 2.38, HBA 3, HBD 2, PSA 79.54, QED 0.74
Compound (SMILES): N#Cc1cc(N)ccc1Sc1ccccc1
InChIKey: BIGAQSPPHVBONE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.3, ALogP 3.29, HBA 3, HBD 1, PSA 49.81, QED 0.8
Compound (SMILES): O=C(c1[nH]nc2c1CCCC2)n1ccnc1
InChIKey: BKHZUOMEQZZTOJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 216.24, ALogP 1.17, HBA 4, HBD 1, PSA 63.57, QED 0.78
Compound (SMILES): CCN(C(=O)CSc1nc2cccnc2[nH]1)c1ccc(C(C)C)cc1
InChIKey: UDSYHGJQVMJBQQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.48, ALogP 4.23, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N2CCc3n[nH]c(-c4ccccc4)c3C2)cc1
InChIKey: RXROFUNEXQWJOP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.39, ALogP 3.28, HBA 3, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cccnc2N2CCCC2)cc1OCC
InChIKey: NPCQWDKOPOATRD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.49, ALogP 3.45, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]2)cc(OC)c1O
InChIKey: ISRGEWIJLLSRJY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.32, ALogP 5.9, HBA 4, HBD 2, PSA 67.37, QED 0.4
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: NVXJZNVCLABHOV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.37, ALogP 2.45, HBA 6, HBD 2, PSA 92.94, QED 0.7
Compound (SMILES): C/C=C/c1ccc(OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIKey: POGICSXTRHLAGR-VOTSOKGWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.43, ALogP 3.77, HBA 6, HBD 1, PSA 75.25, QED 0.71
Compound (SMILES): Cc1nnc(C)n1-c1ccc(C(=O)Nc2cccc(Br)c2)cc1
InChIKey: AIYCOHSBHGHJFP-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 371.24, ALogP 3.9, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)c1
InChIKey: GCPGEAOGGHSXTE-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 398.53, ALogP 3.68, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): COc1cc2cc(CN(Cc3cccs3)C(S)=Nc3ccccc3)c(O)nc2cc1OC
InChIKey: WVOHQVDYFOZYTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.6, ALogP 5.64, HBA 6, HBD 2, PSA 67.18, QED 0.21
Compound (SMILES): CCOc1ccc(OCC)c(Nc2nc3ccc(Cl)cc3n3cnnc23)c1
InChIKey: YHNQCDYAFADAGZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.84, ALogP 4.47, HBA 7, HBD 1, PSA 73.57, QED 0.53
Compound (SMILES): Cn1nc(C(=O)Nc2sccc2C(N)=O)ccc1=O
InChIKey: PLHQPRRXRZUFFG-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 278.29, ALogP 0.19, HBA 6, HBD 2, PSA 107.08, QED 0.84
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1
InChIKey: HCAIWMMROPIBGM-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 389.41, ALogP 3.32, HBA 5, HBD 3, PSA 110.52, QED 0.54
Compound (SMILES): Cn1cc(SCC(=O)Nc2nccs2)c2ccccc21
InChIKey: VPRQXDRHRDWCGT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.41, ALogP 3.37, HBA 5, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1
InChIKey: OZGDLFHVPZNTQU-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 345.42, ALogP 3.36, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CCOC(=O)N1CCC(N(C(=O)Nc2ccc(CC)cc2)C(C)CC)CC1
InChIKey: QTKAIBIRYJFPFC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 375.51, ALogP 4.5, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CC(C)c1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O
InChIKey: BDORZEWXTRIZQK-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 338.36, ALogP 2.52, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GFLQGDFQSKXCKU-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 340.39, ALogP 0.25, HBA 7, HBD 2, PSA 143.57, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2F)CC1
InChIKey: MEEIXHGJCQHCSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.6, ALogP 2.93, HBA 5, HBD 1, PSA 72.96, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(=O)O
InChIKey: VURCMJHLSYRSHJ-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 280.39, ALogP 0.73, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: WWPBGEJSWDKKKU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.44, ALogP 2.47, HBA 6, HBD 1, PSA 79.08, QED 0.59
Compound (SMILES): COc1ccc(CCN(C)C(=S)NC(=O)c2ccc(F)cc2Cl)cc1OC
InChIKey: TVOYAGOKBJWRNP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.9, ALogP 3.69, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): O=S(=O)(N=C(Nc1ccccn1)c1ccccc1)c1ccccc1
InChIKey: ZNYUPEQXQIKTKE-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 337.4, ALogP 3.33, HBA 3, HBD 1, PSA 71.42, QED 0.59
Compound (SMILES): Cc1ccccc1CN1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: HOKVZPPAQGFJTJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.52, ALogP 2.46, HBA 7, HBD 0, PSA 61.28, QED 0.67