lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C=O)c2ccccn2c1C(=O)c1ccncc1
InChIKey: ZABPRYGHMHCWCX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 2.69, HBA 4, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): CCc1ccc(-c2cn3nc(CC)sc3n2)cc1
InChIKey: SBXHZVLLTNPTLT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.36, ALogP 3.58, HBA 4, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1C
InChIKey: RDPYDFPVMMWUSE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 1.86, HBA 5, HBD 2, PSA 108.57, QED 0.47
Compound (SMILES): O=C1CCCN1CN(C(=O)c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: ZAHRPLMZXCIFTD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.35, ALogP 2.78, HBA 4, HBD 0, PSA 59.08, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1
InChIKey: KORQQLPZJVYQLQ-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 413.52, ALogP 3.21, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: GYGCOICDOPXLEJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 495.99, ALogP 3.17, HBA 5, HBD 2, PSA 77.57, QED 0.49
Compound (SMILES): Cc1ccc(C)c(-c2nnc(NC(=O)COc3ccccc3)o2)c1
InChIKey: VJLWQAOYSMMPGM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.35, ALogP 3.37, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1
InChIKey: TWCDBPAVCJNNEC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C)nc3nc(N)nn23)cc1
InChIKey: WIHJYQCYPHRVMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.28, ALogP 1.99, HBA 5, HBD 1, PSA 69.1, QED 0.7
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccccc1[N+](=O)[O-]
InChIKey: UUFCAODJEGEBJL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.37, ALogP 2.51, HBA 7, HBD 2, PSA 126.7, QED 0.39
Compound (SMILES): CCOc1ccc(C2C3=C(O)c4ccccc4C3=Nc3nc(N)nc(O)c32)cc1
InChIKey: KVPHCJRMTGESDF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 386.41, ALogP 3.71, HBA 7, HBD 3, PSA 113.85, QED 0.63
Compound (SMILES): O=C(CCc1ccncc1)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIKey: GUAYFADDDYFVDF-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 382.41, ALogP 3.67, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CCOc1ccc(C(C#N)N2CCOCC2)cc1OC
InChIKey: WPBSLWOXMNZSTA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 1.99, HBA 5, HBD 0, PSA 54.72, QED 0.82
Compound (SMILES): Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1
InChIKey: XMJAYOZOYVQYFU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.44, ALogP 3.74, HBA 4, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): COCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21
InChIKey: AEQSSYWSPJUEQQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.34, ALogP 3.32, HBA 5, HBD 0, PSA 45.51, QED 0.72
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1
InChIKey: NQQQQDRAUCVSNM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 2.95, HBA 4, HBD 3, PSA 85.69, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIKey: QRGDBOANOJLNNE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.51, ALogP 3.31, HBA 7, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): COc1ccc(-c2cnc(C)o2)cc1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: XDAJOFCXBQJYDI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.39, ALogP 4.36, HBA 6, HBD 1, PSA 90.66, QED 0.63
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Cc2ccccc2)cc1
InChIKey: GGVBKTNJGODJLB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.43, ALogP 4.35, HBA 6, HBD 1, PSA 86.48, QED 0.52
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccccc1)Nc1ccccc1
InChIKey: XQQMUPLBIHVIBC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.48, ALogP 5.61, HBA 3, HBD 2, PSA 57.78, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)-c1onc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c1CO2
InChIKey: SYYDGJWESBXHLD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.87, ALogP 4.16, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: JALVESJFBAIXDX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.34, ALogP 1.92, HBA 6, HBD 1, PSA 87, QED 0.71
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4C)cc3)coc2c1
InChIKey: VFEBPUHYMCTKAJ-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 426.54, ALogP 4.49, HBA 4, HBD 1, PSA 79.62, QED 0.65
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: GCEDRZCYVLXIPE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.95, ALogP 5.12, HBA 4, HBD 3, PSA 79.46, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)COc3cccc(C)c3)sc2c1
InChIKey: CDAQCNCLEZRSCI-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 355.42, ALogP 3.58, HBA 5, HBD 2, PSA 80.32, QED 0.73
Compound (SMILES): O=C1NC(=O)C(CC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)N1
InChIKey: CYAAMPQBSHNNKR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.53, ALogP 2.36, HBA 5, HBD 3, PSA 120.75, QED 0.56
Compound (SMILES): O=C(O)C(=O)/C(=C\c1ccccc1)c1ccc2ccccc2n1
InChIKey: GVOXCUPVDMSYQW-QINSGFPZSA-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 303.32, ALogP 3.43, HBA 3, HBD 1, PSA 67.26, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(Nc2ccccc2N2CCOCC2)sc1Cl
InChIKey: LBGKYUFVDLSLDI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.96, ALogP 4.21, HBA 7, HBD 1, PSA 71.53, QED 0.65
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: CTEJPQUQWXEZKU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.28, ALogP 3.44, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): CN1CCCC(OC(=O)c2cc(Br)ccc2Cl)C1.Cl
InChIKey: FAEFNEOMQRCJDC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  210.7 nM (pChEMBL 6.676000118255615)
Descriptors: MW 332.63, ALogP 3.35, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1c(NC(=O)CSc2nnc(C(C)Oc3ccc(Cl)cc3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: PICTXBXMOXWNGL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 575.09, ALogP 5.59, HBA 9, HBD 1, PSA 95.97, QED 0.23
Compound (SMILES): CCOc1ccc(C2C3=C(O)CCCC3=Nc3ccc4ncccc4c32)cc1
InChIKey: YMHINAJXKVTASY-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.45, ALogP 5.85, HBA 4, HBD 1, PSA 54.71, QED 0.63
Compound (SMILES): CC(C)CCNC(=O)c1ccc(Cl)c(NC(=O)Cc2ccccc2)c1
InChIKey: DIHUBGKZNLPRHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.87, ALogP 4.3, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CCc1ccc(C(C(=O)NC2CCCC2)N(C(=O)/C=C/C(=O)Nc2cc(C)on2)c2ccccc2C)cc1
InChIKey: XBIPRKALMOCJNH-ISLYRVAYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 514.63, ALogP 5.18, HBA 5, HBD 2, PSA 104.54, QED 0.38
Compound (SMILES): COc1ccccc1C(=O)NCc1ccncc1
InChIKey: WBAFEJVGFIXKFD-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 242.28, ALogP 2.02, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): Cc1nn(CC(=O)NCc2cccnc2)c(=O)c2ccccc12
InChIKey: QHLQCYHJZIEJKG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 1.42, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COc1ccccc1C(C)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: JOWBNAKWTXECKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.43, ALogP 4.87, HBA 5, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): CC(C)c1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2
InChIKey: OREMXDIGOYWKLE-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.58, ALogP 5.14, HBA 6, HBD 1, PSA 49.22, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)CSC2=O)cc1
InChIKey: ZIBSJRRPQDIAJE-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 322.34, ALogP 1.5, HBA 6, HBD 1, PSA 92.78, QED 0.83
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCc2ccccc2)c1
InChIKey: YGPPDXUHOWZEII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.4, ALogP 4.2, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COCCCN=C(S)NNC(=O)c1ccccn1
InChIKey: GNBKAWFWYOEGQJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.34, ALogP 0.64, HBA 4, HBD 3, PSA 75.61, QED 0.24
Compound (SMILES): COc1cc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc(OC)c1
InChIKey: RUABOKYCDNVASC-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.43, ALogP 2.64, HBA 7, HBD 1, PSA 90.64, QED 0.72
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: YOQISUXQHUFCLO-XDHOZWIPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.41, ALogP 4.65, HBA 4, HBD 2, PSA 99.42, QED 0.43
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIKey: LHVAYBFJTTVSPI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.54, ALogP 4.15, HBA 6, HBD 2, PSA 113.66, QED 0.6
Compound (SMILES): CN1CCN(Cc2c(O)ccc3cc(-c4ccc(Cl)cc4)c(=O)oc23)CC1
InChIKey: RKMPYXMVYPFPJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.86, ALogP 3.57, HBA 5, HBD 1, PSA 56.92, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n(C)c1=O
InChIKey: VPGKLXGAXKKSKZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.65, ALogP 2.03, HBA 7, HBD 1, PSA 90.92, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1
InChIKey: OVLQVAHTNCYOQJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.4, ALogP 0.85, HBA 6, HBD 2, PSA 121.46, QED 0.7
Compound (SMILES): CCOc1ccc2nc(SCc3cccc(C)c3)nc(C)c2c1
InChIKey: BMDBYIFXZBCANB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.45, ALogP 4.94, HBA 4, HBD 0, PSA 35.01, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(OC(=O)C2=COCCO2)c2ccccc2)c1
InChIKey: XYSFYLPDGOPZKG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.4, ALogP 3.41, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)cn2-c2ccccc2)c1C
InChIKey: BWAYFRLAWZICFC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.55, ALogP 5.89, HBA 4, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1.Cl
InChIKey: FYIZOYQOKJUEGL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 2701.03 nM (pChEMBL 5.570000171661377)
Descriptors: MW 463.54, ALogP 3.04, HBA 8, HBD 1, PSA 105.48, QED 0.62
Compound (SMILES): C=CCn1c(O)c(N=NC(=O)OC(C)(C)C)c2ccccc21
InChIKey: KNJZGHCVUYMSHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.35, ALogP 4.55, HBA 5, HBD 1, PSA 76.18, QED 0.67
Compound (SMILES): CN(C)CCCOC(=O)C1c2ccccc2Oc2ccccc21.Cl
InChIKey: UROUUYHTPCAHJN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 311.38, ALogP 3.42, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): Cc1ccsc1C(=O)NN=C1CCCCCC1
InChIKey: RVGUQOWRVJGUCN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.37, ALogP 3.5, HBA 3, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): CCn1c(SCc2ccc(C)cc2)nnc1-c1nn(-c2ccccc2)ccc1=O
InChIKey: WQBBOQYKNAHQOL-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.51, ALogP 4.11, HBA 7, HBD 0, PSA 65.6, QED 0.45
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2ccc(F)cc2)n1Cc1ccco1
InChIKey: LZBNWGJPANPZRZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.43, ALogP 4.6, HBA 7, HBD 0, PSA 74.06, QED 0.34
Compound (SMILES): CCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIKey: HRNWUCRQFANYOL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.4, ALogP 3.43, HBA 3, HBD 1, PSA 37.79, QED 0.82
Compound (SMILES): O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1
InChIKey: DECOIBSYHQSWSE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.97, ALogP 3.89, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(O)n2)c(C)n1-c1ccc(Br)cc1
InChIKey: RSDZMCFQJCVOLH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.33, ALogP 3.91, HBA 7, HBD 2, PSA 94.03, QED 0.36
Compound (SMILES): CCC(C(=O)NC1CCCC1)n1c(SCc2cccc(C)c2)nc2ccncc21
InChIKey: DNFVGUDSUVTECZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.57, ALogP 5.04, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: GWCVJXNPAIATRM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 491.06, ALogP 3.45, HBA 5, HBD 1, PSA 72.96, QED 0.67
Compound (SMILES): Cc1ccnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
InChIKey: IWHUWWSQDDVDFL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 337.23, ALogP 5.16, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CC1CCN(C(=S)SCc2nc(N)nc(Nc3ccccc3)n2)CC1
InChIKey: SLDKFIKHZZAAPB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.54, ALogP 3.45, HBA 7, HBD 2, PSA 79.96, QED 0.79
Compound (SMILES): C=CCOc1ccc(Br)cc1/C=C1\N=C(S)N(C(C)=O)C1=O
InChIKey: SXNKSINMPVIEDY-WQLSENKSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.25, ALogP 3.03, HBA 4, HBD 1, PSA 58.97, QED 0.5
Compound (SMILES): Cc1cccc2nc(-c3ccco3)c(Nc3ccc4c(c3)OCCO4)n12
InChIKey: PPRHUTHYAVJGDO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 347.37, ALogP 4.42, HBA 6, HBD 1, PSA 60.93, QED 0.59
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2ccccc12)c1cccc2ccccc12
InChIKey: FVNNRRJGTQAXGH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-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 = 13067 nM (pChEMBL 4.880000114440918)
Descriptors: MW 349.41, ALogP 4.5, HBA 3, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3cc(C)on3)C2)cc1
InChIKey: JFKPCNKDZWHKNF-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 301.3, ALogP 2.12, HBA 6, HBD 1, PSA 85.95, QED 0.93
Compound (SMILES): O=C(O)CCCCNS(=O)(=O)/C=C/c1ccccc1
InChIKey: JLRZUNXYJDNKEU-PKNBQFBNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.35, ALogP 1.83, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)no2)c1
InChIKey: XLFCFHWQTFKPFS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.24, ALogP 3.31, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): c1csc(C(c2nnnn2C2CCCCC2)N2CCN(c3nc4ccccc4s3)CC2)c1
InChIKey: IMPGZDABPXUFHX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.65, ALogP 4.76, HBA 9, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): O=C(CN1C(=O)C2(OCCCO2)c2ccccc21)NCc1ccccc1
InChIKey: NGNUERXJCIVELA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.39, ALogP 1.94, HBA 4, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): COc1ccc(OC)c(-c2cc(C3CCN(c4cc(Cl)nc(N)n4)CC3)[nH]n2)c1
InChIKey: DTBCAHAQPHLERZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.9, ALogP 3.5, HBA 7, HBD 2, PSA 102.18, QED 0.62
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIKey: WSLWYEIOWDHLCS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 420.42, ALogP 3.66, HBA 5, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CCNC(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: AFHZCUJMXKVMSF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.32, ALogP 2.87, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)CC3)cc2CC1C
InChIKey: XYZZSEFVOZAVHO-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 71509 nM (pChEMBL 4.150000095367432)
Descriptors: MW 545.11, ALogP 3.39, HBA 5, HBD 0, PSA 81.24, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QGZJJVMTJMWGFO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 468.54, ALogP 1.46, HBA 7, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): CCC(C)c1ccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: YQERBOXQFUDIAV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.5, ALogP 4.05, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Sc1ncnc2c1cnn2-c1ccccc1
InChIKey: ZWJJSSALBGCODZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.28, ALogP 2.1, HBA 5, HBD 1, PSA 43.6, QED 0.51
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC1=NS(=O)(=O)c2ccccc21
InChIKey: NMIZJKJUCUHEJT-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 426.52, ALogP 4.46, HBA 6, HBD 1, PSA 84.83, QED 0.62
Compound (SMILES): CCCCOc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: NAUYBPDIGLSRCN-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 295.34, ALogP 3.98, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): O=C(CNc1ccc(F)cc1F)NC(=O)NCc1ccco1
InChIKey: QPLVUPCUJKWIAC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.27, ALogP 2, HBA 4, HBD 3, PSA 83.37, QED 0.79
Compound (SMILES): c1csc(-c2nnc3ccccn23)c1
InChIKey: UGOSYCFERMLZKB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 201.25, ALogP 2.46, HBA 4, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): CCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3
InChIKey: OXTDIDZHDPESOG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.39, ALogP 2.91, HBA 6, HBD 1, PSA 74.44, QED 0.86
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(CO)cc2)c(C)n1CC1COc2ccccc2O1
InChIKey: GHWIDOPAXYVAFG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.48, ALogP 3.48, HBA 7, HBD 1, PSA 86.99, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CNCc2ccccn2)c(C(=O)OCC)c1C
InChIKey: HKJUYDIDBIUBLJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.48, ALogP 2.53, HBA 8, HBD 2, PSA 106.62, QED 0.62
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: ZQEJYTZMWPPNAW-FNORWQNLSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 277.28, ALogP 3.18, HBA 4, HBD 0, PSA 59.32, QED 0.64
Compound (SMILES): Cc1cc(C)cc(Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: XJIGWDXRGZQUIF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.33, ALogP 1.32, HBA 6, HBD 2, PSA 84.71, QED 0.75