lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNCCOCCOc1ccc(Cl)c(C)c1.O=C(O)C(=O)O
InChIKey: CEFMHHIKDGQSFV-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 287.79, ALogP 2.28, HBA 4, HBD 1, PSA 39.72, QED 0.67
Compound (SMILES): CCOc1cc(C(=O)NC(=S)Nc2cccnc2)cc(OCC)c1OCC
InChIKey: AIDBPLPYWNZHAQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.48, ALogP 3.4, HBA 6, HBD 2, PSA 81.71, QED 0.67
Compound (SMILES): O=C(Cn1ncc(N2CCCC2)c(Cl)c1=O)c1ccc(Cl)cc1
InChIKey: UBDPBJLBPJGYKZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.22, ALogP 3.03, HBA 5, HBD 0, PSA 55.2, QED 0.79
Compound (SMILES): CCc1ccc(CN(C)C(=O)CCc2nnc(-c3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: RCQSJYQKECLJGO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.52, ALogP 4.95, HBA 5, HBD 0, PSA 72.12, QED 0.4
Compound (SMILES): COc1ccc(N2C(=O)CC(Nc3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIKey: WZFGLKLBGYNHGN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.36, ALogP 2.15, HBA 6, HBD 2, PSA 105.17, QED 0.75
Compound (SMILES): CCCC(C)C(=O)Nc1ccc(Cl)cn1
InChIKey: MTIWLQRIJYZNBV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.71, ALogP 3.11, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIKey: HVLZJTHVKXQUHZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.24, ALogP 3.63, HBA 4, HBD 1, PSA 71, QED 0.86
Compound (SMILES): O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccco1
InChIKey: WAJNGSGMCOPHFS-SFQUDFHCSA-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 408.26, ALogP 4.85, HBA 3, HBD 2, PSA 70.92, QED 0.51
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: QMTGJEPACBJRHG-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 413.91, ALogP 2.19, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)CC1
InChIKey: IMQVPBIPMJQTCN-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 566.72, ALogP 3.13, HBA 6, HBD 0, PSA 90.47, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NC(C)CCC(C)C
InChIKey: XJIXBCUCRBQBJT-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 371.57, ALogP 3.77, HBA 3, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): Cc1ccn2cc(CCNC(=O)CC(C)(C)C)nc2c1
InChIKey: AVWJDJDRVXBAGO-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 273.38, ALogP 2.74, HBA 3, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): N#Cc1ccc(CNc2cnccn2)cc1
InChIKey: IIMDIEHJPLKORA-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 210.24, ALogP 1.96, HBA 4, HBD 1, PSA 61.6, QED 0.84
Compound (SMILES): Nc1nc(COc2ccc3ccccc3c2)cs1
InChIKey: RJXDEFFGHIEMFG-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 256.33, ALogP 3.46, HBA 4, HBD 1, PSA 48.14, QED 0.78
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2nnc3n2CCCCC3)s1
InChIKey: PSZXXYGMKXGLDM-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 312.44, ALogP 4.14, HBA 5, HBD 0, PSA 35.64, QED 0.71
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)C1=O
InChIKey: CBCRFDKZCLBYQX-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 425.49, ALogP 3.24, HBA 5, HBD 2, PSA 108.57, QED 0.38
Compound (SMILES): N#Cc1nc(COc2ccccc2Cl)oc1N1CCCCCC1
InChIKey: CQPFLIXTDZIYGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.8, ALogP 4.16, HBA 5, HBD 0, PSA 62.29, QED 0.84
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Sc1ccc(Cl)cc1
InChIKey: WUUWZNYCOIKROK-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. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.7, ALogP 2.53, HBA 6, HBD 0, PSA 73.85, QED 0.63
Compound (SMILES): COCc1cc(C)nc(Nc2ccc(C)cc2C)c1C#N
InChIKey: STMMOTYDISGBFG-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 281.36, ALogP 3.77, HBA 4, HBD 1, PSA 57.94, QED 0.93
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: RHIFPZKDQWGDSG-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 414.53, ALogP 2.71, HBA 5, HBD 0, PSA 74.76, QED 0.68
Compound (SMILES): CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1
InChIKey: OBWYUBJWSVJUEQ-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 317.37, ALogP 3.74, HBA 5, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: MVQBJPMUKCJWRA-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 475.35, ALogP 4.43, HBA 6, HBD 0, PSA 106.82, QED 0.32
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: CWQSIIVKNQRNQA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.41, ALogP 3.6, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COC(=O)c1c(NS(=O)(=O)c2ccc3ccccc3c2)sc2c1CCCC2
InChIKey: INIWHBZGABIAAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 401.51, ALogP 4.37, HBA 5, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Cl)nc1
InChIKey: RTGCRJSFORDNBF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.72, ALogP 2.71, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3ccc(=O)oc3c2)c([N+](=O)[O-])c1
InChIKey: LGDPQQMSPSWFCM-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 326.26, ALogP 2.59, HBA 6, HBD 1, PSA 125.67, QED 0.45
Compound (SMILES): COc1cccc(N2CC(C(=O)Oc3ccc4ccccc4c3)CC2=O)c1
InChIKey: QKCYQCBOGVTJSO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.4, ALogP 3.81, HBA 4, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): CC(C)C(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: JUKZXFVHYONECD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.51, ALogP 2.66, HBA 7, HBD 0, PSA 80.29, QED 0.6
Compound (SMILES): C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: JMBYFKBGOMJGFM-ZHACJKMWSA-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 410.5, ALogP 4.69, HBA 7, HBD 0, PSA 62.58, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)o1
InChIKey: GBADDELXCWLZAN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.93, ALogP 5.08, HBA 4, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNC1CCCCCC1
InChIKey: QXSCANMFBZEKMJ-JXAWBTAJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.43, ALogP 3.9, HBA 3, HBD 1, PSA 46.17, QED 0.52
Compound (SMILES): C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: QPZVRNOSVMFHBH-SILNSSARSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Molecular Level Experiments of Targeting LC3B : By constructing a prokaryotic expression system, the LC3B protein was expressed and purified, and a preliminary screening and verification platform was established using fluorescence polarization experiments to determine the activity of synthesized small compound libraries.The recombinant protein GST-LC3B (final concentration 180 nM, SEQ ID NO: 1) and N-terminal FITC-labeled peptide (SEQ ID NO: 2, final concentration 18 nM) were placed in the FP buffer (50 mM HEPES pH 7.5, 0.1 mg/mL BSA and 1 mM DTT), to which a compound serially diluted with the FP buffer was added. Then the resulting mixture was incubated at 25° C. in the dark. The fluorescence polarization value (PerkinElmer Envision, emission wavelength 480 nm; absorption wavelength 535 nm) was monitored, and the IC50 value was calculated using the GraphPad Prism 6.0 program.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.03, ALogP 2.51, HBA 5, HBD 2, PSA 64.68, QED 0.21
Compound (SMILES): CCn1ccnc1CN1CCN(CCC(C)C)C(CCO)C1
InChIKey: LATNIGNSCQDDOK-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 308.47, ALogP 1.82, HBA 5, HBD 1, PSA 44.53, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\SC(NCc3ccccc3)=NC2=O)cc1
InChIKey: SQIZTXJHAKRNIQ-WJDWOHSUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 beta Activity Measured in Biochemical System Using Microfluidics - 2046-10_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.41, ALogP 3.46, HBA 4, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): Clc1ccc(OCCn2c(-c3ccco3)nc3ccccc32)cc1
InChIKey: PWVZMNQKHOKJHG-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 338.79, ALogP 5.03, HBA 4, HBD 0, PSA 40.19, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C)oc3cc(O)cc(O)c3c2=O)cc1OC
InChIKey: OKMZAQXBYWZWCL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.32, ALogP 3.2, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1nc2ccc(Br)cn2c1NC(C)(C)C
InChIKey: FNJGDIFUFSECNH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.19, ALogP 3.62, HBA 3, HBD 1, PSA 29.33, QED 0.87
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cs1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: UZNOOTQQVFKTDP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.52, ALogP 3.48, HBA 6, HBD 0, PSA 66.65, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: FPOABRCKGNMWSP-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 478.53, ALogP 0.19, HBA 10, HBD 1, PSA 150.77, QED 0.46
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3CCCCC3)o2)cc1
InChIKey: QMGIRJRALLTTJE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.4, ALogP 3.88, HBA 4, HBD 0, PSA 51.91, QED 0.81
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccccc1Cl
InChIKey: BNQJKMNLYLPROI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.8, ALogP 2.02, HBA 4, HBD 1, PSA 79.62, QED 0.87
Compound (SMILES): Fc1ccc(CN2CCSCC2)cc1Br
InChIKey: HFSKLDPKSMUWAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.2, ALogP 3.14, HBA 2, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC1OC(=O)C(Oc2ccccc2)=C1Br
InChIKey: HVMOYKLTZCGUQJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.27, ALogP 2.84, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1
InChIKey: WMDLSPZOAUCNND-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.43, ALogP 2.61, HBA 5, HBD 2, PSA 93.73, QED 0.81
Compound (SMILES): O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cccc(Cl)c1
InChIKey: PNXRXQQJTHQGLU-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.81, ALogP 3.57, HBA 4, HBD 2, PSA 71.34, QED 0.54
Compound (SMILES): COc1ccc(CN2C3CCCC2CC(NC(=O)Nc2ccccc2C)C3)cc1
InChIKey: FMLBJFYOCYDRPC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 4.71, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): O=C(Sc1ccccc1)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1
InChIKey: XNYJOQUSBRBEOM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.4, ALogP 4.85, HBA 4, HBD 0, PSA 39.07, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)N(C)CCC#N)cc2c1O
InChIKey: RGVBRHAPYVLDDO-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 452.54, ALogP 3.14, HBA 6, HBD 1, PSA 114.6, QED 0.56
Compound (SMILES): O=C(O)C1CCCN1C(=O)Nc1ccc(F)cc1
InChIKey: CYVTYTNYTQOEDD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 252.25, ALogP 1.91, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(-c2cc(C)on2)c1
InChIKey: GGHWSPNMKWTGLF-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.11, ALogP 1.68, HBA 6, HBD 0, PSA 74.33, QED 0.79
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: CFWMLFFVTVMPFN-RVDMUPIBSA-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 364.36, ALogP 1.08, HBA 5, HBD 3, PSA 107.61, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2s1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: BWAZHNWZEVIGBV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.77, ALogP 4.5, HBA 5, HBD 2, PSA 97.16, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1
InChIKey: VRIOZICBQSUNJY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.51, ALogP 2.74, HBA 8, HBD 2, PSA 156.15, QED 0.32
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=N)N21
InChIKey: KVYQWKIWVRHNNI-GQECEEOXSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 490.54, ALogP 2.08, HBA 9, HBD 1, PSA 146.39, QED 0.39
Compound (SMILES): CCCn1c(SCC#N)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: KGWCUXYHMVFKSA-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 365.5, ALogP 4.3, HBA 5, HBD 0, PSA 58.68, QED 0.6
Compound (SMILES): COc1ccc(Cc2nnc(NN)nc2O)cc1OC
InChIKey: CMIUTAGQLBFYSK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.28, ALogP 0.47, HBA 8, HBD 3, PSA 115.41, QED 0.53
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(Cc3nccn3C)C(C)C)no2)cc(C)c1Cl
InChIKey: PRZMSGWVYQGRCY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.91, ALogP 4.31, HBA 6, HBD 0, PSA 73.39, QED 0.57
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3ccccc3SC)no2)c1
InChIKey: JCZCHJNFGCTGQF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.4, ALogP 4.32, HBA 5, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2cncc(Br)c2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: KLAYCDXDIOONST-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.32, ALogP 2.13, HBA 6, HBD 1, PSA 97.83, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)c3ccccc3)nc(C3CC3)nc2n(C)c1=O
InChIKey: DHEQHASXSVCXNF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.45, ALogP 1.88, HBA 8, HBD 0, PSA 86.85, QED 0.38
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: MMLKBDGKQVDEEK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.62, ALogP 4.87, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CC1CCCN(c2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])C1
InChIKey: LYGOUTWKSRSRPB-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.28, ALogP 2.44, HBA 6, HBD 1, PSA 126.82, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1nc(-c2ccccc2)cs1
InChIKey: YIIRFQMKDHEBDI-CMDGGOBGSA-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 296.35, ALogP 4.06, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1
InChIKey: YERVUXCUVBERMZ-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 407.47, ALogP 2.3, HBA 6, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C)c(C)c2)cc1C
InChIKey: DUPVEBWDOYBBAE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.55, ALogP 5.01, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2cc3ccccc3o2)n1
InChIKey: KPYBHLHUHFTBGR-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 316.34, ALogP 3.32, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCCCOc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: MTIRRHNSBFLBAM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.46, ALogP 4.46, HBA 5, HBD 1, PSA 39.94, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Br)cc1C
InChIKey: QXTBHPICDKYFON-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.19, ALogP 4.02, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: LKTVCBAYEHDGNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.98, ALogP 3.12, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): Cc1cccc2[nH]c(CN(C)Cc3nc(CC4CC4)no3)nc12
InChIKey: RQLUSTBFFSZSBD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 311.39, ALogP 2.84, HBA 5, HBD 1, PSA 70.84, QED 0.76
Compound (SMILES): Cl.O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: KDKQQEFJTXVJSV-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 431.38, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1cccs1
InChIKey: ZUPGTMJAGOHZKX-AWEZNQCLSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 290.39, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)c2cc(-c3ccccc3)[nH]n2)CC1
InChIKey: ZGICVJUUWOLJRI-PGMHBOJBSA-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 338.46, ALogP 4.4, HBA 3, HBD 2, PSA 70.14, QED 0.81
Compound (SMILES): COCCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: ZZOOBZYFZJNQAB-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.49, ALogP 1.45, HBA 6, HBD 2, PSA 96.43, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCOCC1
InChIKey: SAPNDXAWFRWBHK-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.45, ALogP 2.23, HBA 6, HBD 2, PSA 89.13, QED 0.74
Compound (SMILES): Cc1ccc2nc3sc(-c4nnc(-c5ccccc5[N+](=O)[O-])o4)c(N)c3cc2c1
InChIKey: DZRJRMPDRCCZEY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1632.36 nM (pChEMBL 5.789999961853027)
Descriptors: MW 403.42, ALogP 4.97, HBA 8, HBD 1, PSA 120.97, QED 0.33
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCC1COc2ccccc2O1
InChIKey: MFRQAIQNVXUZSW-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 364.4, ALogP 2.27, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1
InChIKey: GKKBRBPIEUBPNN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 389.84, ALogP 3.22, HBA 4, HBD 2, PSA 79.9, QED 0.82
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIKey: FZYHTWKYBHLYJD-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 472.59, ALogP 4.36, HBA 6, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: VMFABBZIIJAPEI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.32, ALogP 4.65, HBA 5, HBD 0, PSA 66.65, QED 0.55
Compound (SMILES): CCN(C(=O)c1ccco1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: RTNONUJJVRKMHI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.39, ALogP 4.08, HBA 5, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1
InChIKey: KTTXGCPAHAFTBD-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 401.89, ALogP 3.42, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Cl.Nc1nc(N2CCN(c3ccccn3)CC2)nc2ccccc12
InChIKey: JUWCJRLHVSUDDH-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 306.37, ALogP 1.93, HBA 6, HBD 1, PSA 71.17, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIKey: RKWUIXWMPSXTHS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.41, ALogP 2.6, HBA 5, HBD 0, PSA 68.09, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(NN=C3CCCC3)n2C)n(C)c1=O
InChIKey: DBJLNECVZIKZNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.33, ALogP 0.31, HBA 8, HBD 1, PSA 86.21, QED 0.81
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)N1CCCCCC1
InChIKey: VNNIRCBJKYHFEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.4, ALogP 2.77, HBA 3, HBD 1, PSA 62.3, QED 0.95
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(OC)cc2)s1
InChIKey: CBCLIHJNAKLTOA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.32, ALogP 2.78, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1)c1ccccc1
InChIKey: BLOSZOWUKOEJEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.43, ALogP 4.31, HBA 5, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1
InChIKey: AJKPQSIYEFPXAE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 493.59, ALogP 4.56, HBA 6, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccncc2)c1C
InChIKey: AXSUOJQSNACTBN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.42, ALogP 2.79, HBA 3, HBD 1, PSA 59.06, QED 0.94