lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: BABLWJLBSIZOOL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.35, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC1CCc2nc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)sc2C1
InChIKey: NYXLCSQALOVWCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.51, ALogP 3.17, HBA 5, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: NRXYFWFUAXRCAE-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.76, ALogP 2.95, HBA 6, HBD 0, PSA 82.96, QED 0.54
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)Nc1ccc2c(c1)OCCO2
InChIKey: JLDYPXRHEKYRKF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.47, ALogP 1.65, HBA 6, HBD 3, PSA 122.83, QED 0.64
Compound (SMILES): S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCC1
InChIKey: ULKYDTRSNLUUPP-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 326.25, ALogP 5.02, HBA 2, HBD 0, PSA 16.38, QED 0.72
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(=O)ccc2c1
InChIKey: CGRPPOKPXJMDMS-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.35, ALogP 4.21, HBA 4, HBD 1, PSA 68.54, QED 0.56
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2)c2c1-c1ccccc1S(=O)(=O)C2
InChIKey: MVIHVGFKXCUNMF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.43, ALogP 2.3, HBA 5, HBD 1, PSA 81.06, QED 0.77
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCC1CCCO1
InChIKey: GKQABBAROSNEHU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.48, ALogP 2.18, HBA 7, HBD 2, PSA 93.21, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: BFJRAVWPJKHKKY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.53, ALogP 3.14, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): CCN=C(S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: JSCLOXRYHTYTLG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.48, ALogP 1.61, HBA 3, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)(C)CN2CCNCC2)cc1
InChIKey: FXHDZHGJOHMISQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.45, ALogP 0.96, HBA 4, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): Fc1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: USDRRALDGLJWSM-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 260.34, ALogP 3.72, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIKey: GQMSBWCCGBBRIS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.5, ALogP 2.09, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: DGTRDZMPGAVZJJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 518.9, ALogP 7.39, HBA 6, HBD 2, PSA 97.16, QED 0.2
Compound (SMILES): CN(C)CCCOc1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: AYSBJZFPLNHYFZ-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 213.71, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)c3ccccc3Br)n2)cc1
InChIKey: NAGQHWMPXDDCNA-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 390.26, ALogP 4.23, HBA 5, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): O=C(c1cccs1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1
InChIKey: LRLCNLMGCDWMIT-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 337.4, ALogP 2.84, HBA 4, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): Oc1nc(SCc2nc(O)c3cnn(-c4ccccc4)c3n2)nc2ccccc12
InChIKey: YUQDQOWKPOJZSG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.44, ALogP 3.46, HBA 9, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC1CCCCC1
InChIKey: CARNVORTQPBXKG-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 455.55, ALogP 1.56, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): O=C1O/C(=C/c2ccccc2)c2ccccc21
InChIKey: YRTPZXMEBGTPLM-GXDHUFHOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 222.24, ALogP 3.36, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)cc1Cl
InChIKey: MQMUFXCSQCGDCJ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.61, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O
InChIKey: RSHLNQWVQAWODW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.25, ALogP 0.65, HBA 5, HBD 2, PSA 83.83, QED 0.77
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)N1CCOCC1
InChIKey: SFGYIUPSHSHZBW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.28, ALogP 0.14, HBA 4, HBD 0, PSA 66.92, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1
InChIKey: PEAWKYSNFZTIOI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.31, ALogP 2.42, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2c[nH]nc2-c2ccccc2)C1
InChIKey: HUHJJCMEOJBQNR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.46, ALogP 3.9, HBA 5, HBD 1, PSA 67.45, QED 0.67
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)cc(C(=O)NCc3ccccc3F)c2c1
InChIKey: UHMFTIRGZHSZKZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.42, ALogP 4.67, HBA 3, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): O=S1(=O)c2ccccc2N=NN1Cc1ccc(Cl)cc1
InChIKey: MZMPHTYABLLWQW-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 307.76, ALogP 3.54, HBA 4, HBD 0, PSA 62.1, QED 0.85
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21
InChIKey: DWUIIADGDATBNX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.35, ALogP 1.08, HBA 7, HBD 1, PSA 75.94, QED 0.74
Compound (SMILES): O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: VWYCNOLQDWZRIW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.87, ALogP 4, HBA 8, HBD 0, PSA 86.7, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: HUQQLZHUXJNKMR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.42, ALogP 4.18, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: GZQVUYNJEMKZPH-QPJJXVBHSA-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 312.32, ALogP 3.33, HBA 5, HBD 0, PSA 53.99, QED 0.63
Compound (SMILES): COc1cc(C(=O)OC(C)C(=O)N2CCc3ccccc3C2)ccc1OCC(=O)N1CCOCC1
InChIKey: JNFAQJXHAQYBHM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.53, ALogP 2.06, HBA 7, HBD 0, PSA 94.61, QED 0.56
Compound (SMILES): N#Cc1c2c(c(NCCN3CCOCC3)n3c1nc1ccccc13)CCCC2
InChIKey: JBUXEBPUQKICEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.48, ALogP 2.98, HBA 6, HBD 1, PSA 65.59, QED 0.76
Compound (SMILES): CCOc1ccc(Nc2nc(Nc3ccc(O)cc3)nc(C)c2[N+](=O)[O-])cc1
InChIKey: JAMIREABCBRHQD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.39, ALogP 4.28, HBA 8, HBD 3, PSA 122.44, QED 0.31
Compound (SMILES): Oc1nc(SCc2ccccc2Cl)nc2c1CCCC2
InChIKey: MMGKLHLGVRBVTK-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 306.82, ALogP 4.01, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1
InChIKey: QTBYEJPEXNDUDQ-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 311.38, ALogP 3.56, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCOC(=O)CCCNC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O
InChIKey: AUXWFBPXUWLGDY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.43, ALogP 1, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): CC1(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)CC1
InChIKey: BKEZMYYAGGLSDC-TUDONDPESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 550.66, ALogP 4.6, HBA 5, HBD 2, PSA 114.09, QED 0.43
Compound (SMILES): CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1
InChIKey: YOTSGQVSOQZGGF-GTAWCEEGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.42, ALogP 4.58, HBA 2, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1-c1ccccc1
InChIKey: COMIFAFOSRUICX-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 269.37, ALogP 3.8, HBA 4, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2)cc1
InChIKey: QURWVQRVWKZKSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.51, ALogP 2.19, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCCO1
InChIKey: FTCRAAUOPMIEPT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.34, ALogP 3.61, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CCCCNC(=O)OC(C)CNC(=O)Oc1cccc(C)c1
InChIKey: DYAQPAHUGZKKKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.38, ALogP 3, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1
InChIKey: IMSWJTBGQDHRET-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.34, ALogP 2.29, HBA 7, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIKey: SQLAYJLTTBKSAO-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 358.38, ALogP 4.33, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C1CCCC1
InChIKey: SKZCBANSXSXPLM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.15, ALogP 4.12, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: CTOMPVLCUCSUJW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.32, ALogP 2.73, HBA 5, HBD 4, PSA 112.47, QED 0.41
Compound (SMILES): C=CCn1c(S)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIKey: UFHXMGXPCFKYJD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.4, ALogP 3.39, HBA 8, HBD 1, PSA 61.42, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: IAAZYFPJTHEKNS-XYOKQWHBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.54, ALogP 2.32, HBA 7, HBD 1, PSA 111.24, QED 0.42
Compound (SMILES): O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1
InChIKey: NXADPDOIJIXCOX-POTDNYQPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.96, ALogP 4.72, HBA 5, HBD 0, PSA 74.76, QED 0.37
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c(C)c1
InChIKey: MSNCWKNBOPFZOD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 437.61, ALogP 4.56, HBA 3, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: XAOMVGLTNHTXRW-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 457.98, ALogP 4.66, HBA 5, HBD 1, PSA 63.57, QED 0.52
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)N2CCOCC2)c1
InChIKey: IHIRJXDWWCHOTJ-FNORWQNLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.43, ALogP 3.48, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: FIBRBZUOWCXLHO-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 469.34, ALogP 6.08, HBA 4, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1
InChIKey: UHKZCZPGHFFRMV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.4, ALogP 2.43, HBA 9, HBD 1, PSA 104.05, QED 0.73
Compound (SMILES): O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(F)c1
InChIKey: GOPBLZBXTAQCOT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.54, ALogP 3.17, HBA 6, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): O=C(CN1CCOCC1)c1ccc2cc[nH]c2c1
InChIKey: YCZCNLMTRIXSIC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.29, ALogP 1.68, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)C1CCCCC1
InChIKey: AZTGEJBZSFKULT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 203.28, ALogP 3.21, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(C)o3)c2)cc1
InChIKey: JIGKPIKAJQLQMW-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.51, ALogP 3.69, HBA 5, HBD 0, PSA 80.06, QED 0.57
Compound (SMILES): O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cccnc1
InChIKey: RMJCLBLRRDLMDH-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 16057 nM (pChEMBL 4.789999961853027)
Descriptors: MW 362.41, ALogP 4.07, HBA 5, HBD 0, PSA 59.5, QED 0.66
Compound (SMILES): CC(C)c1ccc(-c2noc(C3CCCN(S(C)(=O)=O)C3)n2)cc1
InChIKey: SGLMSHFKTKVGKS-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 349.46, ALogP 3, HBA 5, HBD 0, PSA 76.3, QED 0.85
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccnc2)C1
InChIKey: KXKYCEFIODNHEI-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 377.44, ALogP 1.94, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)o1
InChIKey: GWQLLHKETFNQCK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.5, ALogP 2.31, HBA 7, HBD 0, PSA 96.61, QED 0.62
Compound (SMILES): c1ccc(Cc2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: NHIAAIBSMYJLEC-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 298.39, ALogP 4.68, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)o1
InChIKey: AIFVXBUWNSFCAJ-CSKARUKUSA-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 294.31, ALogP 3.54, HBA 4, HBD 1, PSA 68.26, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(F)cc4)c3C2=O)CC1
InChIKey: BDFNCENKJZSSPL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.46, ALogP 3.65, HBA 4, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)c1
InChIKey: SEKYWTZXVSCHCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.39, ALogP 2.08, HBA 6, HBD 1, PSA 89.77, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(CNC(C)=O)on2)cc1
InChIKey: JQPAKEIKNZCSHR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.27, ALogP 1.99, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CCn1c(SCCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1
InChIKey: OWCHRCMHQCCLLR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.49, ALogP 4.09, HBA 6, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ccc(Cl)cc2)o1
InChIKey: KTSCRLVWGYIJDL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.72, ALogP 3.81, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)sc1C
InChIKey: BGGHVJOXANICQO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 3.01, HBA 6, HBD 1, PSA 85.34, QED 0.87
Compound (SMILES): Cc1ccc(OP(N)(=O)Oc2ccc(C)cc2)cc1
InChIKey: GQWYTULXMQRYTO-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 277.26, ALogP 3.83, HBA 3, HBD 1, PSA 61.55, QED 0.86
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2cc3cc(OC)ccc3oc2=O)cc1
InChIKey: JSFFVMZZSPGNDI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.35, ALogP 1.89, HBA 6, HBD 2, PSA 106.87, QED 0.54
Compound (SMILES): CCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21
InChIKey: ACDXUHNGIDXQQA-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 479.53, ALogP 2.41, HBA 7, HBD 1, PSA 103.53, QED 0.61
Compound (SMILES): OCCCNCc1cc(O)nc2ccccc12
InChIKey: JTYAUFOGOOURMU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.28, ALogP 1.41, HBA 4, HBD 3, PSA 65.38, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)nc(C)n2C
InChIKey: YDZOOJXJCJIWRF-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 190.25, ALogP 2.28, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1F)c1coc(=O)c(Br)c1
InChIKey: JVUIIZYAJVJVIZ-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 312.09, ALogP 2.79, HBA 3, HBD 1, PSA 59.31, QED 0.93
Compound (SMILES): Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCc4ccc(Cl)cc4)c(=O)c32)c(C)c1
InChIKey: QBCSEZCGTOOXPG-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.01, ALogP 5.29, HBA 5, HBD 1, PSA 68.92, QED 0.35
Compound (SMILES): Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cnc4ccccc4n23)cc1
InChIKey: SZMSOMMZZAADQP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 3.01, HBA 6, HBD 0, PSA 61.3, QED 0.46
Compound (SMILES): Fc1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIKey: FCHWJXGRMDAVDS-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 298.2, ALogP 3.07, HBA 5, HBD 0, PSA 52.31, QED 0.68
Compound (SMILES): CC1(C)CC2=Nc3ccccc3NCC2=C(O)C1
InChIKey: HEGJFXWVYUUEFP-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 242.32, ALogP 3.82, HBA 3, HBD 2, PSA 44.62, QED 0.73
Compound (SMILES): c1ccc(CCCN2CCOCC2)cc1
InChIKey: LEIREMDVERZAKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.3, ALogP 1.95, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCCn2nnc3cc(S(=O)(=O)N(C)C)ccc32)c1
InChIKey: FNVOXIYKSJFVHR-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 416.51, ALogP 2.12, HBA 6, HBD 2, PSA 109.22, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1
InChIKey: DMONMWALVXNPEI-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 352.23, ALogP 3.14, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: MCVWCMAWHNPQRZ-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 360.39, ALogP 1.87, HBA 5, HBD 1, PSA 92.78, QED 0.88
Compound (SMILES): Cc1cc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)ccc1Cl
InChIKey: ANYVTLSUKFNJEO-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 421.97, ALogP 4.32, HBA 3, HBD 1, PSA 27.74, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(Br)n2)cc1
InChIKey: NSGBGNPPUUZWTE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.23, ALogP 5.36, HBA 2, HBD 0, PSA 36.68, QED 0.58
Compound (SMILES): CCc1cc2c(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)ncnc2s1
InChIKey: JWYQPKPSVBGDIL-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 413.36, ALogP 4.99, HBA 6, HBD 1, PSA 67.77, QED 0.47
Compound (SMILES): COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NC(C)C
InChIKey: BBAUGPSFIADKMT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.43, ALogP 1.57, HBA 6, HBD 1, PSA 105.67, QED 0.75
Compound (SMILES): CCC(C)(OO)OOC(C)(CC)OO
InChIKey: WFUGQJXVXHBTEM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.23, ALogP 2.17, HBA 6, HBD 2, PSA 77.38, QED 0.38