lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1C
InChIKey: PYCPCFCXBYTRBO-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 407.51, ALogP 3.07, HBA 6, HBD 1, PSA 50.1, QED 0.7
Compound (SMILES): O=C(OCCN1CCOCC1)c1cccnc1
InChIKey: GPZUANYFYCFVQS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.27, ALogP 0.57, HBA 5, HBD 0, PSA 51.66, QED 0.72
Compound (SMILES): COc1ccccc1-n1nnnc1SCc1ccccc1
InChIKey: MGKRAGDGBHTCTC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.37, ALogP 2.96, HBA 6, HBD 0, PSA 52.83, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)cc1
InChIKey: GFEAGVLWWJFQAH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.52, ALogP 4.76, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Fc1cccc(CSc2ncnc3c2ncn3[C@H]2CCCS2)c1
InChIKey: CVZOCYIRMVPLHT-CYBMUJFWSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.46, ALogP 4.28, HBA 6, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: UHKGDMSGACBLBS-SOACZBFESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 542.73, ALogP 8.91, HBA 2, HBD 0, PSA 27.03, QED 0.21
Compound (SMILES): CCOCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O
InChIKey: PNQBGWCSFZZUGX-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 427.53, ALogP 3.56, HBA 7, HBD 1, PSA 82.45, QED 0.3
Compound (SMILES): Cc1cccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1
InChIKey: GROOKPHVLDTGFU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.47, ALogP 5.32, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): COc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VIPUANDTXVAADT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.59, ALogP 5.04, HBA 3, HBD 2, PSA 44.73, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C
InChIKey: IBFVTRQNLIVELK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.37, ALogP 3.89, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cccc(N2C(=O)CN(Cc3sccc3C)C2=S)c1
InChIKey: OFETYQDOGRGXDW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.45, ALogP 3.5, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCNC(=O)Cn1sc2nc(C)cc(C)c2c1=O
InChIKey: ZLWJTNSVKPAZBC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.37, ALogP 1.6, HBA 5, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): Cl.Cn1c(CN2CCCC2)nc2cc(NC(=O)c3cccs3)ccc21
InChIKey: DACNIXHCWNHNMY-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 340.45, ALogP 3.48, HBA 5, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(c2ncccn2)C1
InChIKey: XBJRXNJEGXBTCT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.38, ALogP 2.1, HBA 6, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): c1ccc2c(CSCc3cccc4ccccc34)cccc2c1
InChIKey: DAQRZDDIMCDMPZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.45, ALogP 6.43, HBA 1, HBD 0, PSA 0, QED 0.42
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1ccc(O)nn1
InChIKey: PVZLLBHIXDSOIG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.33, ALogP 2.03, HBA 7, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1
InChIKey: NMUSMJWYKZMMGG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 478.06, ALogP 5.72, HBA 4, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: SMOKNCKDEYHACD-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 481.98, ALogP 2.43, HBA 8, HBD 0, PSA 102.48, QED 0.39
Compound (SMILES): O=C(c1ccncc1)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: HKERHMKZTCTRQB-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 345.4, ALogP 2.83, HBA 3, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): CC(C)CN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O
InChIKey: KFDDRSLVUIWTHM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.39, ALogP 3.25, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(=O)Nc1ccccc1OCC(=O)NC(C)c1ccccc1
InChIKey: FQBPVPDVQDBRCO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 2.9, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC(=O)c1nsc2ccccc12
InChIKey: DNZOMEQJGOLYNL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.48, ALogP 4.93, HBA 4, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1
InChIKey: KDWBMZLQPODRSV-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 249.67, ALogP 3.73, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1
InChIKey: KQFKEOCJBKQYTR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.55, ALogP 3.53, HBA 8, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CCOC(=O)C1Cn2c(nc3c(c2=O)C(C)(C)Cc2ccccc2-3)S1
InChIKey: IGSSVRJHGXDYBF-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 356.45, ALogP 2.78, HBA 6, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): O=S1(=O)C=C(Oc2ccc(F)cc2)c2ccccc21
InChIKey: XDGKAGGFQSNNKC-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 276.29, ALogP 2.99, HBA 3, HBD 0, PSA 43.37, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)cc1
InChIKey: WXSMAVWJFXOANU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.52, ALogP 4.26, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1
InChIKey: OGGXHGKNYGOZQJ-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 374.51, ALogP 5.41, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1S
InChIKey: NPRRJFACKVHMDG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.36, ALogP 3.52, HBA 4, HBD 1, PSA 41.09, QED 0.69
Compound (SMILES): CCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: RVUSLGVGYUHCTQ-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 439.61, ALogP 4.06, HBA 9, HBD 0, PSA 62.97, QED 0.43
Compound (SMILES): CCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21
InChIKey: QPAVXPDKKIXVHX-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 288.33, ALogP 1.81, HBA 5, HBD 0, PSA 58.17, QED 0.55
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2CCN1CCOCC1
InChIKey: MSPBRFASPODJCD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.59, ALogP 1.96, HBA 8, HBD 1, PSA 88.39, QED 0.39
Compound (SMILES): CCOc1cc(CNCCc2ccccc2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIKey: NQEMOLIKLIKLEY-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 384.52, ALogP 3.71, HBA 4, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2(O)N1CCOCC1
InChIKey: LLQANBYCBIAPTJ-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 293.28, ALogP 0.33, HBA 6, HBD 2, PSA 104.94, QED 0.6
Compound (SMILES): COc1ccc(Nc2nc(N)nc(COc3ccc(OC)cc3)n2)cc1
InChIKey: DZMFSGYUHUKHHO-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 353.38, ALogP 2.79, HBA 8, HBD 2, PSA 104.41, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIKey: CWRXKPFTYUVBRM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(N)(=O)=O)ccc12
InChIKey: OLVHZDHRZMECBV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.37, ALogP 0.24, HBA 6, HBD 2, PSA 150.53, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)NC1CCCCC1
InChIKey: ALDBZDLDKUKLOD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.47, ALogP 4.83, HBA 2, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC1CCN(C(=O)CCCOc2ccc(Cl)cc2)CC1
InChIKey: DCFWAEJJCGQMCQ-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 295.81, ALogP 3.76, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1
InChIKey: ORKDEZMAVOKLOJ-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 246.22, ALogP 1.55, HBA 4, HBD 2, PSA 84.44, QED 0.84
Compound (SMILES): Cc1ccc(CSc2ccc(-c3cccs3)nn2)cc1
InChIKey: HHSZWXGVZBGPRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.44, ALogP 4.81, HBA 4, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(CSC2=NCCS2)cc1
InChIKey: AFDNHPDPJGKQBF-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5315 nM (pChEMBL 5.269999980926514)
Descriptors: MW 254.34, ALogP 2.93, HBA 5, HBD 0, PSA 55.5, QED 0.61
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIKey: WQEJWVAHJNEUHH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.42, ALogP 3.5, HBA 4, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): CCOc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCCN4CCOCC4)cc32)cc1
InChIKey: YGEBRIQWQRFVLB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 531.68, ALogP 4.85, HBA 6, HBD 1, PSA 71.11, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Nc3cccc(F)c3)c2c1
InChIKey: HCQHTVWSZUYAAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.36, ALogP 3.68, HBA 2, HBD 3, PSA 66.15, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)c1c(F)cccc1F
InChIKey: VLBULEGEZPKUMX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.21, ALogP 2.61, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1ccc(Br)cc1
InChIKey: IWHGKNJWFVEYMB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.37, ALogP 2.02, HBA 5, HBD 2, PSA 81.75, QED 0.66
Compound (SMILES): CCCCC(=O)NC(c1ccccc1Cl)c1ccc2cccnc2c1O
InChIKey: YJVWZPHTRDHQJX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.86, ALogP 4.99, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NC1CCCCC1
InChIKey: WZTFOWGWZGQLEM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.77, ALogP 3.8, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): C=C[C@](C)(O)CCC1C(=C)CC(O)C2C(C)(C)CCCC12C
InChIKey: CLGDBTZPPRVUII-DRZUXFPHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.49, ALogP 4.47, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(OCCNC(=S)NC(=O)c2cccnc2)cc1
InChIKey: XPVDFJVCPMNOMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.48, ALogP 3.06, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): CN1CCc2c(sc3nc(SCC(N)=O)n(-c4ccccc4)c(=O)c23)C1
InChIKey: RCPKHEQPNNYQLA-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 386.5, ALogP 2.01, HBA 7, HBD 1, PSA 81.22, QED 0.55
Compound (SMILES): COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)cc(OC)c32)cc1
InChIKey: JBJMFUTWUSFFQF-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.45, ALogP 4.47, HBA 5, HBD 1, PSA 57.15, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1F
InChIKey: WSAJNHFKUMHRGK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.34, ALogP 3.82, HBA 4, HBD 0, PSA 48.3, QED 0.53
Compound (SMILES): CC(C)c1nc2oc3c(O)ncnc3c2c2c1CCC2
InChIKey: RRBPIZQKPJTROO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.3, ALogP 3.09, HBA 5, HBD 1, PSA 72.04, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIKey: MSIHBCSZLYZUMT-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 377.26, ALogP 3.78, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: FDEWLYYIZFPGCV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.26, ALogP 2.33, HBA 3, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccccc1OCCOc1ccccc1[N+](=O)[O-]
InChIKey: DEHTVRKGDUCXRF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.26, ALogP 2.96, HBA 6, HBD 0, PSA 104.74, QED 0.44
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: DBTWZLIQIQEKBB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1)c1ccccc1
InChIKey: RTAXEXXBBZKGRH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.47, ALogP 3.76, HBA 6, HBD 1, PSA 81.06, QED 0.29
Compound (SMILES): CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCN(c2cc(C)ccc2C)CC1
InChIKey: RJONPKXGHRAABQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.97, ALogP 4.25, HBA 4, HBD 0, PSA 52.98, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)c1
InChIKey: NYVAEVSLRGERPP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.46, ALogP 3.02, HBA 7, HBD 0, PSA 81.87, QED 0.65
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3ccc(F)cc3)[nH]n2)c1
InChIKey: GMUNLEHOPQJWRQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.29, ALogP 3.6, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCCCC2)c1
InChIKey: NFGMIMKFYXTBBW-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Mus musculus
UniProt: P24063
Assay: PUBCHEM_BIOASSAY: Dose Response of Developing T Cell Immune Modulators with powder sourced compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2087]
Measurement: EC50  26 nM (pChEMBL 7.585000038146973)
Descriptors: MW 430.95, ALogP 3.43, HBA 5, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): Cc1ccc(CC2CC(=O)N(CCc3ccccc3)C2=O)cc1
InChIKey: WXPMEDDNQFOWAS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.39, ALogP 3.16, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): Cc1ccc(SC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIKey: KVHPTVZYJUDVRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.42, ALogP 3.19, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1nnc(N(C)C(=O)Cc2ccc3c(c2)OCO3)s1
InChIKey: DHLYCQJUPDJIPF-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 291.33, ALogP 1.78, HBA 6, HBD 0, PSA 64.55, QED 0.86
Compound (SMILES): COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c1
InChIKey: LLMKGKUJIVJXNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 3.27, HBA 8, HBD 1, PSA 103.78, QED 0.45
Compound (SMILES): CC1C(=O)CC(c2ccccc2)N(C)C1c1ccccc1
InChIKey: DZCQBSKDIIAQHT-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 279.38, ALogP 4.01, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COc1cc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: PZETUQBXALDMLR-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.55, ALogP 3.11, HBA 6, HBD 1, PSA 65.48, QED 0.72
Compound (SMILES): Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)cc1
InChIKey: LJYNGBWPYXOFSY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.53, ALogP 3.64, HBA 7, HBD 1, PSA 85.32, QED 0.46
Compound (SMILES): CC(=O)NC(C)c1cc(F)c2cccnc2c1O
InChIKey: JUNGHNBYJUACCY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 248.26, ALogP 2.28, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCCC(C)C4)ncnc32)c1
InChIKey: XWUYGKWBNUXLKT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.4, ALogP 3.36, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): O=C1CN2C(=N1)N(Cc1ccccc1)c1ccccc12
InChIKey: DJCSUOPYXMFZQB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 263.3, ALogP 2.41, HBA 3, HBD 0, PSA 35.91, QED 0.83
Compound (SMILES): CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1
InChIKey: ZIOCMHSLQAMVDY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 2.6, HBA 6, HBD 0, PSA 84.66, QED 0.73
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)CC)CC2)cc1
InChIKey: UCJGPAVDGPBETA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.67, ALogP 1.3, HBA 6, HBD 0, PSA 112.14, QED 0.57
Compound (SMILES): CCN(C(=O)Cn1ncc2c(=O)oc3ccccc3c21)c1ccccc1F
InChIKey: PGEFLVMWXFFITB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 365.36, ALogP 3.33, HBA 5, HBD 0, PSA 68.34, QED 0.52
Compound (SMILES): O=c1c2sccc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1-c1ccc(F)cc1
InChIKey: MLTPBXBYPUGODW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.94, ALogP 4.54, HBA 8, HBD 0, PSA 69.26, QED 0.28
Compound (SMILES): O=C1NC(CCc2ccccc2)C(=O)N1Cc1nnc(-c2ccccc2Br)o1
InChIKey: AUXRHNBPHRWEMR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.29, ALogP 3.55, HBA 5, HBD 1, PSA 88.33, QED 0.59
Compound (SMILES): COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: CITALOZAUFFPCN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 407.43, ALogP 1.61, HBA 8, HBD 2, PSA 114.62, QED 0.47
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MHQMGRWLTOOIHZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.44, ALogP 1.47, HBA 5, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCOCC1
InChIKey: OQZHQSGWEDXEAE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.43, ALogP 2.66, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C
InChIKey: VDUWIIQLLGJVEE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.4, ALogP 2.13, HBA 4, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(-c2ccccc2)cc1
InChIKey: NPCBDFXWSDRHET-JTCPLQINSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 413.47, ALogP 0.69, HBA 7, HBD 4, PSA 110.46, QED 0.55
Compound (SMILES): Cc1nccn1CCOc1ccccc1Cl
InChIKey: BUVZXFVFBAWNPN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 236.7, ALogP 2.92, HBA 3, HBD 0, PSA 27.05, QED 0.82
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: NJMQRYZYLYGOAP-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.84, ALogP 4.8, HBA 4, HBD 1, PSA 79.19, QED 0.68
Compound (SMILES): Clc1cccc(Cl)c1CSc1nnc(-c2sccc2-n2cccc2)o1
InChIKey: NHKJHJCIEJFVLY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.34, ALogP 6.19, HBA 6, HBD 0, PSA 43.85, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2c(C)noc2-c2snnc2C)cc1
InChIKey: TVOIXDPLSHVISC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.37, ALogP 3.07, HBA 7, HBD 1, PSA 90.14, QED 0.79
Compound (SMILES): CN1CCN(CCNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: CAIJFMDXPOQBBO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 531.1, ALogP 3.62, HBA 7, HBD 1, PSA 82.94, QED 0.61
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc3ccccc23)s1
InChIKey: HZVHCVRUAVFONP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 417.45, ALogP 4.38, HBA 7, HBD 1, PSA 96.53, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)cc1
InChIKey: SGPLAXFUDTWHRS-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 6516 nM (pChEMBL 5.190000057220459)
Descriptors: MW 206.24, ALogP 2.59, HBA 3, HBD 0, PSA 46.38, QED 0.55