lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1
InChIKey: YNXMUUVYVNXPMH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.51, ALogP 4.56, HBA 8, HBD 0, PSA 74.06, QED 0.35
Compound (SMILES): CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: GGIUCRJUEPQOQC-JQIJEIRASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.53, ALogP 4.86, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): O=c1c(O)c(-c2cccs2)oc2ccc(Cl)cc12
InChIKey: NANFYPCPHFMPPQ-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 278.72, ALogP 3.88, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)o1
InChIKey: LRFOYRQXNOMOMV-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 241.29, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): Oc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: XZMSVZSBWKIRSP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 194.62, ALogP 2.44, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COCc1cc(O)nc(Nc2nc3ccc(C)cc3o2)n1
InChIKey: AYNYOFBZPWQVCY-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 286.29, ALogP 2.52, HBA 7, HBD 2, PSA 93.3, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCc2ccco2)n1
InChIKey: HZVCDZNQSUZCHE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.5, ALogP 5.03, HBA 7, HBD 2, PSA 80.05, QED 0.48
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AUFYTBYVLMHLSG-IQGXZWDMSA-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 609.7, ALogP 5.38, HBA 6, HBD 0, PSA 84.99, QED 0.26
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-GDNBJRDFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1O
InChIKey: FKPKGGGAKSMQEJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2
InChIKey: VBGVMVBBKHCPIQ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.52, ALogP 4.9, HBA 5, HBD 0, PSA 37.3, QED 0.57
Compound (SMILES): N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: NXVLUZVMQGFUFA-JLFKZYKSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.47, ALogP 4.95, HBA 5, HBD 2, PSA 106.96, QED 0.56
Compound (SMILES): CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-]
InChIKey: JOLANDVPGMEGLK-UHFFFAOYSA-M
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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.43, ALogP 4.38, HBA 1, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])s2)c(=O)n(-c2ccccc2)n1C
InChIKey: VTUYVKHRYKFKCV-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 22840 nM (pChEMBL 4.639999866485596)
Descriptors: MW 430.44, ALogP 2.64, HBA 9, HBD 1, PSA 125.47, QED 0.36
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
InChIKey: RQWNNDPAGKAWCK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.6, ALogP 4.85, HBA 8, HBD 1, PSA 100.92, QED 0.3
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21
InChIKey: LQQAHBSGUAGJTR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.36, ALogP 1.09, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: HZSJKGMPEXGXBV-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 8844 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.28, ALogP 2.57, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(-c4cccn4C)nc3c2)cc1
InChIKey: QVQGHWGGPSPHNZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.45, ALogP 3.68, HBA 4, HBD 2, PSA 79.78, QED 0.58
Compound (SMILES): O=c1c2c(nc3n1CCCCC3)sc1c(O)cccc12
InChIKey: ROGKCGCLJPZITK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.36, ALogP 3.04, HBA 5, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
InChIKey: HCLJOFJIQIJXHS-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 25020 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.32, ALogP 0.49, HBA 7, HBD 0, PSA 80.29, QED 0.26
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: JXFLBGVQIPHSBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.26, ALogP 3.4, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): CCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: WKXGDKXWDPBUFH-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 274.33, ALogP 3.67, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COC(=O)/C(=C1/Oc2cc(C)oc(=O)c2S1)C(F)(F)F
InChIKey: SLLBSUNKCIFVCJ-UXBLZVDNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 308.23, ALogP 2.38, HBA 6, HBD 0, PSA 65.74, QED 0.59
Compound (SMILES): c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCC1
InChIKey: AUXCHYJDVJZEPG-SFHVURJKSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 294.44, ALogP 4.67, HBA 2, HBD 1, PSA 16.96, QED 0.81
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)SC(=S)N1c1ccc(O)cc1
InChIKey: YIPZYGCMVAMSCZ-NQDFZQDQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 5351 nM (pChEMBL 5.269999980926514)
Descriptors: MW 329.4, ALogP 3.95, HBA 5, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-OMCWFXPWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC(=O)C(C(C)=O)c1c(Cl)c(O)c(O)c2c(C(=O)c3ccccc3)coc12
InChIKey: IIXFNJQVQREYEM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.79, ALogP 3.99, HBA 6, HBD 2, PSA 104.81, QED 0.39
Compound (SMILES): c1ccc(-c2nc3cc4ccccc4cc3[nH]2)nc1
InChIKey: GJADDFHYLPUPBD-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 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COC(=O)c1ccc(CCc2cc(O)ccc2O)cc1
InChIKey: RNNJTHBMRWCVPA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 272.3, ALogP 2.67, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): S=C([S-])O[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21.[K+]
InChIKey: IGULCCCBGBDZKQ-MMLQJJPSSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: PVBRULDDFBPVHE-WYMLVPIESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.51, ALogP 3.78, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c(O)c1
InChIKey: YYCNMRGMZROVGP-CCEZHUSRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 450.54, ALogP 3.62, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1
InChIKey: YNXMUUVYVNXPMH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.51, ALogP 4.56, HBA 8, HBD 0, PSA 74.06, QED 0.35
Compound (SMILES): CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: GGIUCRJUEPQOQC-JQIJEIRASA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3277 nM (pChEMBL 5.489999771118164)
Descriptors: MW 420.53, ALogP 4.86, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): O=c1c(O)c(-c2cccs2)oc2ccc(Cl)cc12
InChIKey: NANFYPCPHFMPPQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 278.72, ALogP 3.88, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)o1
InChIKey: LRFOYRQXNOMOMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.29, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): Oc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: XZMSVZSBWKIRSP-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  67700 nM (pChEMBL 4.169000148773193)
Descriptors: MW 194.62, ALogP 2.44, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COCc1cc(O)nc(Nc2nc3ccc(C)cc3o2)n1
InChIKey: AYNYOFBZPWQVCY-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 286.29, ALogP 2.52, HBA 7, HBD 2, PSA 93.3, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCc2ccco2)n1
InChIKey: HZVCDZNQSUZCHE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.5, ALogP 5.03, HBA 7, HBD 2, PSA 80.05, QED 0.48
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AUFYTBYVLMHLSG-IQGXZWDMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 609.7, ALogP 5.38, HBA 6, HBD 0, PSA 84.99, QED 0.26
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-GDNBJRDFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1O
InChIKey: FKPKGGGAKSMQEJ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2
InChIKey: VBGVMVBBKHCPIQ-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 413.52, ALogP 4.9, HBA 5, HBD 0, PSA 37.3, QED 0.57
Compound (SMILES): CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-]
InChIKey: JOLANDVPGMEGLK-UHFFFAOYSA-M
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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.43, ALogP 4.38, HBA 1, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])s2)c(=O)n(-c2ccccc2)n1C
InChIKey: VTUYVKHRYKFKCV-UHFFFAOYSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: PubChem BioAssay. Caspase 9 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-06_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 41340 nM (pChEMBL 4.380000114440918)
Descriptors: MW 430.44, ALogP 2.64, HBA 9, HBD 1, PSA 125.47, QED 0.36
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
InChIKey: RQWNNDPAGKAWCK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.6, ALogP 4.85, HBA 8, HBD 1, PSA 100.92, QED 0.3
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21
InChIKey: LQQAHBSGUAGJTR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.36, ALogP 1.09, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: HZSJKGMPEXGXBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.28, ALogP 2.57, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): O=c1c2c(nc3n1CCCCC3)sc1c(O)cccc12
InChIKey: ROGKCGCLJPZITK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.36, ALogP 3.04, HBA 5, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
InChIKey: HCLJOFJIQIJXHS-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91180 nM (pChEMBL 4.039999961853027)
Descriptors: MW 302.32, ALogP 0.49, HBA 7, HBD 0, PSA 80.29, QED 0.26
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: JXFLBGVQIPHSBV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.26, ALogP 3.4, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): CCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: WKXGDKXWDPBUFH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.33, ALogP 3.67, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COC(=O)/C(=C1/Oc2cc(C)oc(=O)c2S1)C(F)(F)F
InChIKey: SLLBSUNKCIFVCJ-UXBLZVDNSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.23, ALogP 2.38, HBA 6, HBD 0, PSA 65.74, QED 0.59
Compound (SMILES): c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCC1
InChIKey: AUXCHYJDVJZEPG-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.44, ALogP 4.67, HBA 2, HBD 1, PSA 16.96, QED 0.81
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)SC(=S)N1c1ccc(O)cc1
InChIKey: YIPZYGCMVAMSCZ-NQDFZQDQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.4, ALogP 3.95, HBA 5, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): CC(=O)C(C(C)=O)c1c(Cl)c(O)c(O)c2c(C(=O)c3ccccc3)coc12
InChIKey: IIXFNJQVQREYEM-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 386.79, ALogP 3.99, HBA 6, HBD 2, PSA 104.81, QED 0.39
Compound (SMILES): c1ccc(-c2nc3cc4ccccc4cc3[nH]2)nc1
InChIKey: GJADDFHYLPUPBD-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COC(=O)c1ccc(CCc2cc(O)ccc2O)cc1
InChIKey: RNNJTHBMRWCVPA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.3, ALogP 2.67, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): S=C([S-])O[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21.[K+]
InChIKey: IGULCCCBGBDZKQ-MMLQJJPSSA-M
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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: PVBRULDDFBPVHE-WYMLVPIESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.51, ALogP 3.78, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c(O)c1
InChIKey: YYCNMRGMZROVGP-CCEZHUSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.54, ALogP 3.62, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1
InChIKey: YNXMUUVYVNXPMH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.51, ALogP 4.56, HBA 8, HBD 0, PSA 74.06, QED 0.35
Compound (SMILES): O=c1c(O)c(-c2cccs2)oc2ccc(Cl)cc12
InChIKey: NANFYPCPHFMPPQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 278.72, ALogP 3.88, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): COCc1cc(O)nc(Nc2nc3ccc(C)cc3o2)n1
InChIKey: AYNYOFBZPWQVCY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 286.29, ALogP 2.52, HBA 7, HBD 2, PSA 93.3, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCc2ccco2)n1
InChIKey: HZVCDZNQSUZCHE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.5, ALogP 5.03, HBA 7, HBD 2, PSA 80.05, QED 0.48
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AUFYTBYVLMHLSG-IQGXZWDMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 609.7, ALogP 5.38, HBA 6, HBD 0, PSA 84.99, QED 0.26
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-GDNBJRDFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2
InChIKey: VBGVMVBBKHCPIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.52, ALogP 4.9, HBA 5, HBD 0, PSA 37.3, QED 0.57
Compound (SMILES): CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-]
InChIKey: JOLANDVPGMEGLK-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.43, ALogP 4.38, HBA 1, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21
InChIKey: LQQAHBSGUAGJTR-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 326.36, ALogP 1.09, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: HZSJKGMPEXGXBV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.28, ALogP 2.57, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: JXFLBGVQIPHSBV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 48730 nM (pChEMBL 4.309999942779541)
Descriptors: MW 256.26, ALogP 3.4, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): CCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: WKXGDKXWDPBUFH-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.33, ALogP 3.67, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCC1
InChIKey: AUXCHYJDVJZEPG-SFHVURJKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.44, ALogP 4.67, HBA 2, HBD 1, PSA 16.96, QED 0.81
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)SC(=S)N1c1ccc(O)cc1
InChIKey: YIPZYGCMVAMSCZ-NQDFZQDQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.4, ALogP 3.95, HBA 5, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): CC(=O)C(C(C)=O)c1c(Cl)c(O)c(O)c2c(C(=O)c3ccccc3)coc12
InChIKey: IIXFNJQVQREYEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.79, ALogP 3.99, HBA 6, HBD 2, PSA 104.81, QED 0.39
Compound (SMILES): c1ccc(-c2nc3cc4ccccc4cc3[nH]2)nc1
InChIKey: GJADDFHYLPUPBD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): S=C([S-])O[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21.[K+]
InChIKey: IGULCCCBGBDZKQ-MMLQJJPSSA-M
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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: PVBRULDDFBPVHE-WYMLVPIESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 4117 nM (pChEMBL 5.380000114440918)
Descriptors: MW 435.51, ALogP 3.78, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c(O)c1
InChIKey: YYCNMRGMZROVGP-CCEZHUSRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.54, ALogP 3.62, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1
InChIKey: YNXMUUVYVNXPMH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 401.51, ALogP 4.56, HBA 8, HBD 0, PSA 74.06, QED 0.35
Compound (SMILES): O=c1c(O)c(-c2cccs2)oc2ccc(Cl)cc12
InChIKey: NANFYPCPHFMPPQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.72, ALogP 3.88, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): COCc1cc(O)nc(Nc2nc3ccc(C)cc3o2)n1
InChIKey: AYNYOFBZPWQVCY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 286.29, ALogP 2.52, HBA 7, HBD 2, PSA 93.3, QED 0.76
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AUFYTBYVLMHLSG-IQGXZWDMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 609.7, ALogP 5.38, HBA 6, HBD 0, PSA 84.99, QED 0.26
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-GDNBJRDFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2
InChIKey: VBGVMVBBKHCPIQ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.52, ALogP 4.9, HBA 5, HBD 0, PSA 37.3, QED 0.57
Compound (SMILES): CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-]
InChIKey: JOLANDVPGMEGLK-UHFFFAOYSA-M
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.43, ALogP 4.38, HBA 1, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21
InChIKey: LQQAHBSGUAGJTR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.36, ALogP 1.09, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: HZSJKGMPEXGXBV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.28, ALogP 2.57, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: JXFLBGVQIPHSBV-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 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 256.26, ALogP 3.4, HBA 5, HBD 0, PSA 61.29, QED 0.72