lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)ccc2C)cc1
InChIKey: IJXBGDHCSIPNJY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 436.58, ALogP 4.48, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIKey: UZVMRUKQFMWJNQ-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 382.51, ALogP 2.87, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): C=CCN(CC=C)C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1
InChIKey: GRXUQCHXGJBDEF-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 407.54, ALogP 2.15, HBA 4, HBD 0, PSA 70.16, QED 0.59
Compound (SMILES): CSc1nsc(SC)c1NC(=O)OCC1CCCO1
InChIKey: SSUXGGWLCQCSGP-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 320.46, ALogP 3.31, HBA 7, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): O=c1onc(-c2cccs2)n1Cc1ccccc1
InChIKey: QXMQTYPZRYUGSJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.3, ALogP 2.61, HBA 5, HBD 0, PSA 48.03, QED 0.73
Compound (SMILES): Cn1c(SCc2ccccc2[N+](=O)[O-])nnc1-c1cccnc1
InChIKey: JTDJFMOHMNVLIY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.37, ALogP 3.08, HBA 7, HBD 0, PSA 86.74, QED 0.41
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: PPUORUOIRPNKCS-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 390.49, ALogP 3.64, HBA 5, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CCN(CC)CCCNC(=O)Cn1ncn2cccc2c1=O
InChIKey: AUABABGHDVXRNT-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 305.38, ALogP 0.34, HBA 6, HBD 1, PSA 71.64, QED 0.71
Compound (SMILES): O=C(O)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIKey: RKVIBZJINMZPEH-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 414.51, ALogP 6.19, HBA 5, HBD 1, PSA 63.08, QED 0.38
Compound (SMILES): Cc1ccccc1CSCC(=O)Nc1ccccc1F
InChIKey: FFSDJEUXFMRZPX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.38, ALogP 4.01, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)Nc1cccc2ccccc12)C(C)C.O=CO
InChIKey: SYFSDLSGMPAXCP-GQRDWQEESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 441.58, ALogP 1.75, HBA 5, HBD 5, PSA 125.35, QED 0.36
Compound (SMILES): COc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc32)cc1
InChIKey: CQVMQOXYSKNQED-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.51, ALogP 1.99, HBA 10, HBD 1, PSA 114.14, QED 0.35
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccncc1
InChIKey: VMSCOTBVJFHEJL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): Nc1nc(CC(=O)CSc2ccc(Cl)cc2)nc(Nc2ccc(F)cc2)n1
InChIKey: HTSDADPOMIGTOE-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 403.87, ALogP 3.89, HBA 7, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(OC)c1OC
InChIKey: NISRURWXXKDTGV-VQHVLOKHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.38, ALogP 4.14, HBA 5, HBD 1, PSA 60.81, QED 0.76
Compound (SMILES): Cc1ccc(C)c(CSC2=NN3CCCC(=O)N=C3S2)c1
InChIKey: RLSIWSNVQJUNKR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.46, ALogP 3.53, HBA 5, HBD 0, PSA 45.03, QED 0.84
Compound (SMILES): COc1cc(N)ccc1C(=O)O
InChIKey: OLJXRTRRJSMURJ-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 167.16, ALogP 0.98, HBA 3, HBD 2, PSA 72.55, QED 0.64
Compound (SMILES): CC[C@@H](C)C1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: YRASDMUWFUDPGT-ABFRNEGJSA-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 229.28, ALogP 0.8, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): O=C(NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1)C1CCCCC1
InChIKey: SAETXHXUEMRMKO-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.99, ALogP 5.4, HBA 4, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)c1ccco1
InChIKey: VXDKCNZIIORNFT-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 363.87, ALogP 3.52, HBA 3, HBD 2, PSA 57.51, QED 0.82
Compound (SMILES): C=CCn1c(SCCNC(C)=O)nc2cc(-c3ccccc3)sc2c1=O
InChIKey: IXDGNSCZVUORMF-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 385.51, ALogP 3.54, HBA 6, HBD 1, PSA 63.99, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)c1c(c(=O)n(-c3cccc(Cl)c3)c(=O)n1CC(=O)c1ccc(Cl)cc1)n2C
InChIKey: ZWNFQBQDEIFFNZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.36, ALogP 5.14, HBA 6, HBD 0, PSA 66, QED 0.33
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1OC
InChIKey: FIOGDNIDJZIFEW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 511.62, ALogP 2.28, HBA 7, HBD 1, PSA 122.32, QED 0.55
Compound (SMILES): C=CCN1N=C(c2ccc(NC(=O)c3ccccc3)cc2)CSC1=O
InChIKey: ICYNVKJTVHESNE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 351.43, ALogP 4, HBA 4, HBD 1, PSA 61.77, QED 0.83
Compound (SMILES): O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: AUHHYELHRWCWEZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.9, ALogP 3.61, HBA 3, HBD 0, PSA 43.37, QED 0.32
Compound (SMILES): COc1ccc2c3c(ccc2c1)N[C@H](C(=O)O)CC3
InChIKey: MSYFPUURZFGJFZ-AWEZNQCLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.29, ALogP 2.66, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1Br
InChIKey: RWJSUVJCGXKOJO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.21, ALogP 1.48, HBA 4, HBD 0, PSA 55.84, QED 0.84
Compound (SMILES): Cl.c1csc(CNCCCN2CCOCC2)c1
InChIKey: OQLHPPLMRJZEQU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.37, ALogP 1.56, HBA 4, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): COc1ccc(NCC(=O)Nc2ccc(Br)cc2F)c(OC)c1
InChIKey: QTWCCGFQGAIQCI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.22, ALogP 3.66, HBA 4, HBD 2, PSA 59.59, QED 0.8
Compound (SMILES): O=C(Nc1ccnn1C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)C1CC1
InChIKey: UYPWJIAAXPDYAC-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 406.41, ALogP 3.73, HBA 4, HBD 1, PSA 67.23, QED 0.84
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCOC(C)C)C(=O)CO3)CC1
InChIKey: WGFBMJUEQJQUQA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.59, ALogP 1.76, HBA 6, HBD 1, PSA 105.25, QED 0.56
Compound (SMILES): Cc1cccc(OCC(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1
InChIKey: KOOTUNPHICKPLX-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 385.49, ALogP 2.72, HBA 5, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): CCOC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N(C)C
InChIKey: CHAFHCJWKKGSFV-XFXZXTDPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.75, ALogP 2.48, HBA 4, HBD 0, PSA 45.14, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN3CCCCC3)cc2)cc1
InChIKey: OKESIFQEEJUYCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.51, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): CC(=O)c1ccc2cccc3c2c1NC(C)=N3
InChIKey: LBFIMGGLFHIMIU-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 224.26, ALogP 3.52, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2cccc(C)c2)cc1
InChIKey: BNKGUYOTNGUOTH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.55, ALogP 3.62, HBA 8, HBD 3, PSA 118.37, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccc(F)cc1
InChIKey: IIHQDRFLBRPQEG-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 441.53, ALogP 3.02, HBA 6, HBD 1, PSA 96.44, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: FZKQCDGSSRKWPM-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 352.44, ALogP 2.02, HBA 5, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(Cc3nnnn3C3CCCCC3)CC2)cc1
InChIKey: KIGGDAAHNWHSMB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.57, ALogP 4.09, HBA 6, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): COc1cc(C(=O)Nc2cccc(OCc3cc(=O)n4c(C)csc4n3)c2)cc(OC)c1OC
InChIKey: APAFGXRKSBVYFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.53, ALogP 3.92, HBA 9, HBD 1, PSA 100.39, QED 0.41
Compound (SMILES): CCOc1cc(CNCc2ccccc2)ccc1OCC(=O)NC1CCCCC1
InChIKey: NPTZTWRAGLAWOZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 396.53, ALogP 4.2, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)c(C)c1
InChIKey: MFEYIKAXJXWQEZ-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 463.45, ALogP 1.89, HBA 10, HBD 1, PSA 130.48, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1
InChIKey: YKQZTWYBEMHWMO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 339.35, ALogP 2.71, HBA 5, HBD 1, PSA 93.83, QED 0.67
Compound (SMILES): COCCSc1nnc(NC(=O)C(C)(C)C)s1
InChIKey: HLTXSWZXJVCKPC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.4, ALogP 2.26, HBA 6, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
InChIKey: WGGQLHWRQDNUKU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.53, ALogP 2.81, HBA 4, HBD 0, PSA 74.76, QED 0.7
Compound (SMILES): O=C(O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: KFZPWKYCTWLVSI-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 421.29, ALogP 5.02, HBA 3, HBD 1, PSA 52.9, QED 0.64
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: QZTKSKFSADQNLE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 452.51, ALogP 1.44, HBA 7, HBD 1, PSA 96.87, QED 0.58
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: XNRYKFAFLRGKCX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 345.39, ALogP 2.72, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(CN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: QLFDXJUIELKWRJ-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 280.42, ALogP 3.61, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(C(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)C2)cc1
InChIKey: LGAYVXZIGFWBDE-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 487.54, ALogP 4.3, HBA 6, HBD 1, PSA 81.39, QED 0.44
Compound (SMILES): Cc1nn(C)cc1CNC(=O)COc1ccc(Cl)cc1Cl
InChIKey: DCCUJONLPHUHQX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.2, ALogP 2.73, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): Cc1c(/C=C2\CCC/C(=C\c3cnn(C)c3C)C2=O)cnn1C
InChIKey: POYKOUXGSGTAEI-VOMDNODZSA-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 310.4, ALogP 2.99, HBA 5, HBD 0, PSA 52.71, QED 0.8
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3C2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl.O
InChIKey: LUAVTILJYYPSGE-KIYOUXAASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(OC)cc1
InChIKey: COULGBPXAKWGNW-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.46, ALogP 1.6, HBA 6, HBD 2, PSA 109.86, QED 0.54
Compound (SMILES): COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)C(C)(C)C)c2cc1OC
InChIKey: OFMWIGLPSDXWMW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.47, ALogP 2.84, HBA 7, HBD 0, PSA 79.53, QED 0.62
Compound (SMILES): CCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
InChIKey: IHRSQNKXVPNGOQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.37, ALogP 3.9, HBA 4, HBD 0, PSA 48.3, QED 0.79
Compound (SMILES): Cc1nc2ccccc2c2nc3ccccc3n12
InChIKey: NQIDXSKSTZTFTA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 233.27, ALogP 3.34, HBA 3, HBD 0, PSA 30.19, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIKey: ZBBRTLSRNUZSTP-JXMROGBWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.25, ALogP 3.63, HBA 3, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): O=c1nc(NCc2ccco2)sc2ncccc12
InChIKey: DCMDRUNBTOYUFA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.29, ALogP 2.26, HBA 6, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)cc(OC)c1OC
InChIKey: QQAJHHPRHZKVNL-HNNXBMFYSA-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 434.52, ALogP 2.83, HBA 8, HBD 2, PSA 111.67, QED 0.62
Compound (SMILES): COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1cc(C)on1
InChIKey: LENCBPUYDZMHHU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 3.23, HBA 8, HBD 1, PSA 91.41, QED 0.55
Compound (SMILES): CC1CC1C(=O)N(C)CC(=O)Nc1ccccc1Br
InChIKey: KVFKJDSHFBZOSY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.21, ALogP 2.5, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): C=C[C@@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O
InChIKey: RONWGALEIBILOG-CPCHKEEBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Cc1ccc(CSc2nnc(Nc3ccc(C)cc3)s2)cc1
InChIKey: BESSBEGHPMPQBY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.48, ALogP 5.19, HBA 5, HBD 1, PSA 37.81, QED 0.65
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)N1CCc2ccccc21
InChIKey: DZQRFXIGJQFHOP-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 301.37, ALogP 2.05, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccc(Cl)s2)cnn1C
InChIKey: ODMZSKOTYRCWSM-ONEGZZNKSA-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 266.75, ALogP 3.34, HBA 4, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): N=C1/C(=C\c2ccc(SCc3ccccc3)o2)C(=O)N=C2SC=NN12
InChIKey: AUDQXZNQLJRRGD-KQCXNUNXSA-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 368.44, ALogP 3.82, HBA 6, HBD 1, PSA 82.02, QED 0.66
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIKey: DPNLGCYWLSSFRW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.93, ALogP 3.19, HBA 7, HBD 1, PSA 110.97, QED 0.56
Compound (SMILES): CCOc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Cl)cc4)CC3)c2c1
InChIKey: KLWFZMJGBFUAOT-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.9, ALogP 3.8, HBA 5, HBD 0, PSA 62.99, QED 0.58
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)Nc3ncccc3O)c1=O)CCCC2
InChIKey: JLVQZGJKFZMJTK-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 343.38, ALogP 2.2, HBA 6, HBD 3, PSA 104.45, QED 0.79
Compound (SMILES): CCc1ccc(CNCc2c(C(=O)O)n(Cc3ccc(F)cc3Cl)c3cc(OC)ccc23)cc1
InChIKey: UNJBQXGPNKSAIA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.97, ALogP 6.04, HBA 4, HBD 2, PSA 63.49, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)NCc2ccc(OC)cc2)n1
InChIKey: AAMOBSKLPUOLJX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.83, ALogP 1.86, HBA 6, HBD 1, PSA 98.25, QED 0.78
Compound (SMILES): CC(C)CNc1cc(NC2CCCCC2)c2c3c(onc13)-c1ccccc1C2=O
InChIKey: PXONPFTZFWDGFC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.5, ALogP 5.85, HBA 5, HBD 2, PSA 67.16, QED 0.45
Compound (SMILES): N#Cc1ccsc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: ANYAIIHQTAOSDH-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 357.41, ALogP 3.25, HBA 4, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: DEGJZKQJDRMMKH-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 524.37, ALogP 3.66, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): Cn1c(/C=C/c2ccc(Cl)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIKey: MFEKLZGOECMWCA-VMPITWQZSA-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 321.72, ALogP 1.82, HBA 6, HBD 0, PSA 87.14, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1
InChIKey: GYVNXQFOPMKZKX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.41, ALogP 4.93, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCc1nc(-c2ccc(C)nc2OC)no1
InChIKey: JRBRCCYOJOUEBP-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 219.24, ALogP 2.01, HBA 5, HBD 0, PSA 61.04, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: YKEYOXJZFLZJGG-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 475.95, ALogP 4.01, HBA 6, HBD 2, PSA 110.53, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)cc1
InChIKey: QQMJSWFDDCBCCM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.47, ALogP 2.96, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): CC(O)CNc1nc2c(c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)n1C
InChIKey: DLRWPRBNAIEJDS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.83, ALogP 0.93, HBA 8, HBD 2, PSA 94.08, QED 0.69
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: HWBCIIGBEZISKX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.38, ALogP 2.98, HBA 5, HBD 1, PSA 63.47, QED 0.62
Compound (SMILES): Cc1cccc(C(CC(=O)NCCc2ccccc2)c2ccccc2)c1O
InChIKey: PMXBRDJGIRULCS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.47, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1
InChIKey: HUUMYRCBARBOCB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.55, ALogP 3.98, HBA 5, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2
InChIKey: ZRYPYYWCDVWOKD-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 514.59, ALogP 2.92, HBA 8, HBD 1, PSA 117.95, QED 0.32
Compound (SMILES): Oc1ccccc1Cn1c(-c2ccccc2O)nc2ccccc21
InChIKey: AGSGFBQWNNZFBC-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 316.36, ALogP 4.16, HBA 4, HBD 2, PSA 58.28, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2nnn(Cc3ccccc3F)n2)cc1
InChIKey: OFSQCVVIRPDWRO-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 298.28, ALogP 2.23, HBA 5, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): CCc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: VRXBDBXSBOJZNL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.21, ALogP 4.04, HBA 5, HBD 0, PSA 61.04, QED 0.69
Compound (SMILES): CC(C)NC(=O)c1ccc(OC2CSC2)cc1
InChIKey: VRNYOHBVYARQFI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.35, ALogP 2.32, HBA 3, HBD 1, PSA 38.33, QED 0.89