lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccccc2)CC1
InChIKey: ULFCKZVHNLJQOA-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 442.45, ALogP 3.32, HBA 8, HBD 0, PSA 77.55, QED 0.47
Compound (SMILES): S=C(NNc1ccc2ccccc2c1)NC1CCCCC1
InChIKey: NFNTVINKRQXSOP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.44, ALogP 3.96, HBA 2, HBD 3, PSA 36.09, QED 0.59
Compound (SMILES): Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1
InChIKey: JHONAAPETLFWPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.39, ALogP 3.82, HBA 5, HBD 0, PSA 62.47, QED 0.65
Compound (SMILES): Nc1[nH]c(N=Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc12
InChIKey: MSLGDJPJOQVYIR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.38, ALogP 5.43, HBA 5, HBD 2, PSA 79.42, QED 0.49
Compound (SMILES): CN(C)c1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1
InChIKey: OLUNTPOWJDQIQS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.58, ALogP 4.12, HBA 5, HBD 1, PSA 82.08, QED 0.6
Compound (SMILES): Cc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1
InChIKey: QUUZKMCHPWALIS-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 477.97, ALogP 4.76, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccn1
InChIKey: CFFKWZMLWPANQE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.23, ALogP 2.24, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): CCC(=O)Oc1ccc2c(c1)OC1(OC(C)=O)OC(C)CC1=C2C
InChIKey: YRVGZUDDKGVJNY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.35, ALogP 3.19, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc23)cc1
InChIKey: WNBASYGWYGQUHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.56, ALogP 4.96, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2)c1ccco1
InChIKey: NEVMOMRLRQYLOS-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 419.87, ALogP 4.92, HBA 6, HBD 2, PSA 84.98, QED 0.49
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZYEPRALESRWPEV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.51, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)c2nonc12
InChIKey: BJJUETIRJVEVLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.35, ALogP 2.61, HBA 8, HBD 2, PSA 135.66, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1ccccc1
InChIKey: NIKOGSHEFBGJHR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.37, ALogP 4.17, HBA 6, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: RXUODGUHFUWEGU-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.46, ALogP 3.14, HBA 8, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIKey: MDMGFFNYPHLZDG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 349.46, ALogP 2.72, HBA 4, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): COc1cccc(CSc2nc3ccccc3[nH]2)c1
InChIKey: LAWRJWNPRQNQIW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): N#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2
InChIKey: HSYQDFBBIQXQIR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.46, ALogP 3.27, HBA 7, HBD 1, PSA 123.96, QED 0.6
Compound (SMILES): CCCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCCCC1
InChIKey: NHUPHSLWTIFEJA-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 393.53, ALogP 4.88, HBA 5, HBD 0, PSA 56.89, QED 0.35
Compound (SMILES): CCCCn1c(S)nnc1-c1csc2c1CCCC2
InChIKey: SVWIIRUCJGMRDH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.46, ALogP 3.97, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)c1
InChIKey: PXSUXVMSRROECL-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1
InChIKey: ZARDQFVCGYZNMP-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 469.95, ALogP 4.24, HBA 5, HBD 0, PSA 91.19, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)o1
InChIKey: LDPHYYSRZOMQRU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.13, ALogP 4.07, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccnc2ccccc12
InChIKey: GNSPUMPBYJIQBG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.47, ALogP 3.88, HBA 7, HBD 1, PSA 80.66, QED 0.53
Compound (SMILES): CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O
InChIKey: ZLXHZGOPLJVBHU-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.52, ALogP 4.39, HBA 5, HBD 0, PSA 80.75, QED 0.35
Compound (SMILES): c1csc(C2C3=C(Nc4ncnn42)c2ccccc2OC3)c1
InChIKey: TXVAHHFZOAPEOR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.37, ALogP 3.16, HBA 6, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: QEYZDTFILPJYQT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 332.88, ALogP 2.83, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1ccc2oc(-c3ccco3)nc2c1
InChIKey: MXIKTLQNGRXWBZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 199.21, ALogP 3.4, HBA 3, HBD 0, PSA 39.17, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1
InChIKey: MSKCFCIHTYJLFT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 387.44, ALogP 3.89, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)no1
InChIKey: TYBBHDPTXSRXQF-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.87, ALogP 4.81, HBA 6, HBD 1, PSA 82.18, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCO2
InChIKey: GZGQEEBZWHJLRO-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 391.81, ALogP 4.86, HBA 4, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCCC(Sc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O
InChIKey: GVMQVAYHFJDREY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.92, ALogP 4.43, HBA 8, HBD 0, PSA 94.76, QED 0.52
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O
InChIKey: JVKOWQUBCRORPV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.48, ALogP 1.53, HBA 9, HBD 1, PSA 105.55, QED 0.57
Compound (SMILES): N#Cc1c(NC(=O)CSc2ncnc3sccc23)oc(-c2ccco2)c1-c1ccco1
InChIKey: ORWHTYLDPAUTTC-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 22850 nM (pChEMBL 4.639999866485596)
Descriptors: MW 448.49, ALogP 5.41, HBA 9, HBD 1, PSA 118.09, QED 0.27
Compound (SMILES): CN(c1ccccc1)c1nc(-n2ccnc2)nc(-n2ccnc2)n1
InChIKey: SAZPNQSUEPKYMD-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 318.34, ALogP 2.01, HBA 8, HBD 0, PSA 77.55, QED 0.57
Compound (SMILES): Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIKey: HLELAZYVDOWEMG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.53, ALogP 2.96, HBA 7, HBD 2, PSA 98.3, QED 0.44
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LCNZCPVCFOQWCP-IQVNUPNUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 629.68, ALogP 5.53, HBA 5, HBD 0, PSA 71.85, QED 0.25
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIKey: IUXZVUOWTSAGQG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.37, ALogP 5.55, HBA 4, HBD 0, PSA 42.16, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: UOKAEZHXFOZPJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 568.64, ALogP 4.26, HBA 9, HBD 2, PSA 164.5, QED 0.23
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n(Cc3ccccn3)cc2n(C)c1=O
InChIKey: NBPHNRZLNYAVGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.39, ALogP 2.15, HBA 6, HBD 0, PSA 61.82, QED 0.57
Compound (SMILES): O/C(=C\c1nc2ccccc2nc1/C=C(\O)c1ccccc1)c1ccccc1
InChIKey: ISVBYKIJCLSXCY-MPKYGIEOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.42, ALogP 5.74, HBA 4, HBD 2, PSA 66.24, QED 0.45
Compound (SMILES): Sc1nnc(Nc2ccccc2Cl)s1
InChIKey: DXNZMIGMBVWIRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.74, ALogP 3.22, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NC(c2ccccc2)c2ccccc2)c1
InChIKey: YWOOXOMNPREAPY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.44, ALogP 6.19, HBA 1, HBD 2, PSA 24.39, QED 0.31
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)Nc5ccc(Cl)cc5)(O4)C3C2=O)cc1
InChIKey: WZOZJSHHCQGURG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 453.95, ALogP 3.86, HBA 4, HBD 2, PSA 71, QED 0.24
Compound (SMILES): O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1
InChIKey: BPFNSELFCTXMPT-IWIPYMOSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.96, ALogP 5.13, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc21
InChIKey: HTXSMWHNEDNCJC-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 376.41, ALogP 3.5, HBA 5, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): Brc1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)o2)cc1
InChIKey: MDTPPUDXKRNVFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.3, ALogP 5.2, HBA 4, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCc1sc(NC(=O)c3ccco3)nc1-2
InChIKey: GVOMJEIYRXTYCN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.38, ALogP 3.76, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cn1cccc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: GNAGWEDDDIFCBO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.37, ALogP 4.09, HBA 3, HBD 0, PSA 22.75, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O
InChIKey: HTJSHKHRSFPCAW-STZFKDTASA-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 491.52, ALogP 5.2, HBA 8, HBD 2, PSA 115.07, QED 0.25
Compound (SMILES): O=C(CCCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: BKPWEVSDHWXMJC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 282.34, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CSc1ccccc1-c1nnc(-c2ccc(C)cc2)o1
InChIKey: UMJFMSBVPGSJBQ-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 282.37, ALogP 4.43, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cc1noc(/C=C/Nc2ccc(F)cc2F)c1[N+](=O)[O-]
InChIKey: WVZZHZDFKZVJES-SNAWJCMRSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.22, ALogP 3.25, HBA 5, HBD 1, PSA 81.2, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCCCCC1
InChIKey: QUEBCBGFFOQOQW-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 339.22, ALogP 4.66, HBA 3, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4ccccn4)c3C)C2=O)cc1
InChIKey: CLMPZQGQXVTLAW-DEDYPNTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.46, ALogP 3.89, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: LDYLOSPDKCFVID-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.4, ALogP 2.77, HBA 5, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: LKMUXDJRCIBCRA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488819, AID488822, AID488824, AID488831, AID488833, AID488842, AID488925, AID488935]
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 409.53, ALogP 4.47, HBA 4, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccc(Br)c1
InChIKey: CKJYLWGFRFMBRG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 429.27, ALogP 3.48, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COC(=O)CCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O
InChIKey: SBYCSVOUQFRMNP-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 360.44, ALogP 2.64, HBA 5, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N3CCCc4ccccc43)noc1-2
InChIKey: FTHJGBUEJVSENS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.41, ALogP 4.04, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2NCc2cccs2)cc1
InChIKey: HRZFDUKLBGMGJD-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.44, ALogP 3.52, HBA 5, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: PEWXOCODKBSOFL-NRFANRHFSA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.52, ALogP 3.36, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1)N1CCCCC1
InChIKey: JSBZTARYHDVIJV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.49, ALogP 3.46, HBA 6, HBD 1, PSA 76.56, QED 0.65
Compound (SMILES): CCc1cc(=O)oc2cc(C)c(CN3CCCCC3)c(O)c12
InChIKey: DPVJOADKPAHYPA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.39, ALogP 3.36, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)nc1
InChIKey: GIPWTAARRLBXFR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): Clc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: AFIBHUSAXJIJHX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.82, ALogP 4.96, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): O=C(CCCCl)Oc1ccc2cc(-c3ccc4ccccc4n3)c(=O)oc2c1
InChIKey: IJAVBJVEKJZMOK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.83, ALogP 4.93, HBA 5, HBD 0, PSA 69.4, QED 0.21
Compound (SMILES): Br.Cc1ccnc(Nc2nc(-c3ccccc3)cs2)c1
InChIKey: YWJBCJIGKJNRLN-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)c(C)c1
InChIKey: CQFLMTWHDNVNJJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.44, ALogP 3.85, HBA 5, HBD 1, PSA 83.1, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc2nc3ccccc3nc12
InChIKey: YTAITZRBXMKGJJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.36, ALogP 4.34, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccncc3)oc2c1OC
InChIKey: ALQKKXUUQCNATE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 283.28, ALogP 2.87, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: IKGQDFUZZJEFNF-PBQROFAYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.49, ALogP 2.68, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc2c(c1)nc1n2CCOC1
InChIKey: WCMPURSUPUARDV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 451.49, ALogP 3.58, HBA 7, HBD 1, PSA 91.04, QED 0.45
Compound (SMILES): O=C1CCCCCN1Sc1ccccc1
InChIKey: HVIHQLGJOGGHSI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 221.32, ALogP 3.1, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1
InChIKey: YAVQVNLTYPRFDP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 332.43, ALogP 3.52, HBA 4, HBD 2, PSA 85.33, QED 0.9
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: ADCOWDURDSZLKK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.84, ALogP 3.5, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): Cc1sc2nc(C(C)C)nc(SCC(=O)NCc3ccco3)c2c1C
InChIKey: WAHPJBAGIMUMAI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.52, ALogP 4.43, HBA 6, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): CCCNC(=O)c1cc(-c2ccco2)on1
InChIKey: PQPQPLLRIIZLAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.23, ALogP 2.07, HBA 4, HBD 1, PSA 68.27, QED 0.86
Compound (SMILES): CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChIKey: WZHCOOQXZCIUNC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.48, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: AYDYLYXVAHBVDG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 478.6, ALogP 4.79, HBA 8, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): CCc1cc2c(N3CCN(c4nnc(CC)s4)CC3)ncnc2s1.Cl
InChIKey: KJPLMEITPGLUBH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.51, ALogP 2.99, HBA 8, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc1OC
InChIKey: QYCVDBLOBXNXBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.42, ALogP 4.61, HBA 7, HBD 1, PSA 82.57, QED 0.37
Compound (SMILES): Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(Cc2cc(C)cc(C(C)(C)C)c2O)c1
InChIKey: LKALLEFLBKHPTQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.66, ALogP 7.51, HBA 3, HBD 3, PSA 60.69, QED 0.38
Compound (SMILES): COc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)CC2)c1
InChIKey: NTRWFDHDGGZCLV-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 448.55, ALogP 3.75, HBA 5, HBD 1, PSA 78.53, QED 0.5
Compound (SMILES): COc1ccc(CCn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: PRKMMHFTUQIEOW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.35, ALogP -0.04, HBA 8, HBD 3, PSA 119.96, QED 0.45
Compound (SMILES): C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O
InChIKey: NFENNPKUXFGPST-KVQHTPRPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.46, ALogP 1.04, HBA 5, HBD 4, PSA 97.99, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1
InChIKey: UDLFNRJYXKFBGE-LDADJPATSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.38, ALogP 4.05, HBA 4, HBD 2, PSA 99.85, QED 0.52
Compound (SMILES): CCOc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1F
InChIKey: SFFOHAQCMQMWJH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.32, ALogP 5.88, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: CFIDGDDGUOKDPO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.38, ALogP 5.16, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): COc1ccc2c(c1)nc(O)c1sc3ccccc3c12
InChIKey: GPCQYADOLCARPD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.34, ALogP 4.32, HBA 4, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2=C(C)N=C(S)NC2c2ccc(CC)cc2)sc(C)c1C
InChIKey: UWKZXRLCTBZTKT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.62, ALogP 4.95, HBA 6, HBD 3, PSA 79.79, QED 0.42