lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(-c2ccncc2)s1
InChIKey: PQXSZIBWQDBEPD-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 302.38, ALogP 2.84, HBA 6, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)Nc3ccccc3F)CC2)c2ccccc2O1
InChIKey: KAUOJFJXPSCSAY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 411.48, ALogP 4.27, HBA 3, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): Cc1ccccc1N1C(=O)CSC1=C(C#N)C#N
InChIKey: JSJJZYVAUBHMLJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.3, ALogP 2.33, HBA 4, HBD 0, PSA 67.89, QED 0.72
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: LLWHYTJSWHHFHS-NHDPSOOVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 523.38, ALogP 4.73, HBA 5, HBD 3, PSA 105.34, QED 0.3
Compound (SMILES): O=C(CCl)Nc1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: TTZCSOWBEWACCC-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.77, ALogP 3.72, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CN(C(S)=Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1
InChIKey: IUNQWNQPBQOBMS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.44, ALogP 5.24, HBA 3, HBD 2, PSA 45.06, QED 0.38
Compound (SMILES): COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2cccnc2)cc(C(=O)OC)c1
InChIKey: YOWQOKYIMHGLTE-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 417.42, ALogP 3.43, HBA 7, HBD 1, PSA 97.83, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: MMRNSEFJHIVRBF-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 331.38, ALogP 3.63, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1c(N2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: OHJPWWXOZRDWSN-FBMGVBCBSA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 448.53, ALogP 3.21, HBA 7, HBD 1, PSA 76.34, QED 0.48
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)OC1CCCCC1
InChIKey: TZSIZLLPYLIISO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.87, ALogP 4.27, HBA 7, HBD 0, PSA 74.45, QED 0.52
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1
InChIKey: NLTIXGLRVWLYBW-ACCUITESSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.35, ALogP 3.06, HBA 5, HBD 1, PSA 78.08, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c(C#N)c1C
InChIKey: NIAUUAXMPNTHHO-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 496.4, ALogP 4.93, HBA 8, HBD 2, PSA 120.76, QED 0.35
Compound (SMILES): NC1=NC(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S1
InChIKey: DKWXGSWXVDOMJH-XBXARRHUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.25, ALogP 1.23, HBA 6, HBD 2, PSA 118.82, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1
InChIKey: FXNKQWYBLXKGFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: DLXMVPWKSYZQBO-LDADJPATSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.39, ALogP 2.33, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2
InChIKey: HDTWCJZIXOARPC-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 459.55, ALogP 3.93, HBA 7, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): Cc1cccc(C)c1OCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VRAVGONSKLKQHA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.44, ALogP 4.85, HBA 3, HBD 1, PSA 34.39, QED 0.56
Compound (SMILES): CCC(C)(C)c1ccc(Oc2cccc(C(=O)O)c2)cc1
InChIKey: JFXXHIZGJDHSSF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.36, ALogP 4.86, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)c1
InChIKey: XAPYQNVFWJJZMH-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 384.5, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.69
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1=C(C)C
InChIKey: ZSQBZSXNYJOIQD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 214.27, ALogP 2.75, HBA 2, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): Cc1cc2ccccn2c1C(=S)NC(=O)c1ccccc1
InChIKey: BHOBISIBABIPEN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.38, ALogP 3.35, HBA 3, HBD 1, PSA 33.51, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N
InChIKey: VMKUPRRSHCEROW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.28, ALogP 4.11, HBA 6, HBD 3, PSA 112.62, QED 0.48
Compound (SMILES): COc1ccc2nc(N=C(N)N=C(S)Nc3ccccc3)nc(C)c2c1
InChIKey: LYDVRAYUQDGZOH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.45, ALogP 3.29, HBA 4, HBD 3, PSA 97.78, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1
InChIKey: DFLZHENBZIJGNQ-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 450.48, ALogP 3.91, HBA 8, HBD 2, PSA 111.67, QED 0.45
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)OC(C)C)c(N)c12
InChIKey: DQWUCWCHBLUYSS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.38, ALogP 2.9, HBA 6, HBD 1, PSA 74.44, QED 0.88
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: QHZVBMXEUDRGPR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.58, ALogP 4.54, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CC1CC2=C(N=C(S)NC2c2ccccc2F)/C(=C/c2ccccc2F)C1
InChIKey: PADDBNBWCSSZHO-NTCAYCPXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.48, ALogP 5.66, HBA 2, HBD 2, PSA 24.39, QED 0.64
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: KGAHMOYWLJEBNI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.5, ALogP 4.27, HBA 7, HBD 0, PSA 106.78, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccccc3)noc2C)cc1
InChIKey: XFUBAMRHINDIFQ-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify selective agonists of the Transient Receptor Potential Channels 3 (TRPML3): fluorescence-based cell-based dose response assay for TRPML3 agonists. (Class of assay: confirmatory) [Related pubchem assays: 1562 (Dose Response (TRPML3 3X EC50)), 1809 (Summary (TRPML3 Agonists)), 1525 (Counterscreen Assay (TRPML3 3X %ACT)), 1682 (Dose Response Counterscreen (TRPML3 3X EC50)), 1424 (Counterscreen Assay (TRPML3 1X %ACT)), 1448 (Primary Assay (TRPML3 1X %ACT)), 1526 (Confirmation Assay (TRPML3 3X %ACT))]
Measurement: EC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 379.44, ALogP 4.06, HBA 6, HBD 0, PSA 77.99, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)o1
InChIKey: ITNDJQAYAQIRCS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.39, ALogP 1.01, HBA 10, HBD 0, PSA 109.22, QED 0.38
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCc1ccccn1
InChIKey: SVRRWFHFTWOPKQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 552.63, ALogP 5.72, HBA 8, HBD 0, PSA 98.94, QED 0.23
Compound (SMILES): Cc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1
InChIKey: ACAPZKCRDPYIJW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.41, ALogP 4.09, HBA 3, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): CNCCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: PMXMNVOORAYUAL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.42, ALogP 4, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: ZSIIVCZRLGNNHQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.38, ALogP 4.13, HBA 6, HBD 0, PSA 68.19, QED 0.56
Compound (SMILES): CC1=NOC(=O)/C1=C/c1ccc2c(c1)OCO2
InChIKey: YQZOINRTUOVWGH-RUDMXATFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 231.21, ALogP 1.73, HBA 5, HBD 0, PSA 57.12, QED 0.55
Compound (SMILES): Cc1cc2cc3c(O)nc(O)nc3nc2cc1C
InChIKey: FSOQDJAHSRUDCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.25, ALogP 2.21, HBA 5, HBD 2, PSA 79.13, QED 0.59
Compound (SMILES): COc1ccc(CN2C(=O)CC(=O)NC2=S)cc1
InChIKey: URDDEVYGSIYQHB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.31, ALogP 0.83, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(SC)c(F)cnc1=O
InChIKey: CNZABEHOVRASGJ-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 351.36, ALogP 1.53, HBA 7, HBD 1, PSA 90.29, QED 0.5
Compound (SMILES): CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O
InChIKey: LESHKYOXMGUUAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.37, ALogP 3.19, HBA 5, HBD 2, PSA 92.16, QED 0.91
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIKey: PUMSPUNCRYXTSF-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 319.75, ALogP 3.09, HBA 4, HBD 2, PSA 84.27, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: HTAJVYSHVBBKFP-SNLOLGNNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 579.7, ALogP 3.85, HBA 7, HBD 0, PSA 89.67, QED 0.31
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: HCYKSGWPEWZZJA-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 440.51, ALogP 3.83, HBA 8, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C
InChIKey: GJWFAJZZPLUEFK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.47, ALogP 2.72, HBA 5, HBD 1, PSA 81.7, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)noc1-2
InChIKey: XQEPOUXTSXDHCZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.49, ALogP 4.56, HBA 6, HBD 1, PSA 82.18, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)Nc2ccccc2)c1C
InChIKey: NYBXYMGDFWQVNQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.56, ALogP 3.85, HBA 7, HBD 2, PSA 111.44, QED 0.22
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccccc3OC)ccc2N2CCCCC2)cc1
InChIKey: LPANNNJOSORAJU-LICLKQGHSA-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 521.64, ALogP 5.15, HBA 6, HBD 2, PSA 96.97, QED 0.38
Compound (SMILES): Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(O)nc2cc1C
InChIKey: IFTXIGHTKBSFHS-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 430.46, ALogP 4.72, HBA 6, HBD 1, PSA 85.03, QED 0.49
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1C(=O)Nc1ccccc1
InChIKey: DXWHAKXQQGVSSG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 309.39, ALogP 4.45, HBA 4, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): CCC(C)NC(=O)c1cnn2c(C)c3c(nc12)CCCC3
InChIKey: SYRAAYKQJSWOFL-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 286.38, ALogP 2.44, HBA 4, HBD 1, PSA 59.29, QED 0.94
Compound (SMILES): CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1
InChIKey: NBYATBIMYLFITE-LJAQVGFWSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.8
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)cc1OC
InChIKey: KWFOIBHAKYOZDH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.47, ALogP 3.58, HBA 7, HBD 2, PSA 88.61, QED 0.83
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)c2cc(OC)ccc2OC)c1
InChIKey: JFJHQKXXGGKCFS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.43, ALogP 2.66, HBA 9, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): COc1ccc(C2=NN(c3nc(C)cc(C)n3)C(=O)C2)cc1
InChIKey: AGFFECPKKAUHQG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5752 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.33, ALogP 2.24, HBA 5, HBD 0, PSA 67.68, QED 0.87
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: AMNALICDKOPDJW-FQEVSTJZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 3.57, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): Cc1ccc(C2CC2c2nnc(S)n2-c2ccc(Cl)cc2)cc1
InChIKey: AINSTPYBZSXWHP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.87, ALogP 4.79, HBA 4, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)Nc1csc2ccccc12
InChIKey: GATLMZLWFIXMKR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 268.34, ALogP 4.55, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(=O)NCCNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIKey: WEQNZIXGUYLHOZ-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.48, ALogP 2.22, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CC1CCC2C(=O)OC(CN=[N+]=[N-])CN2C1c1ccc(Br)cc1
InChIKey: AREWGIRYUHHIQN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.26, ALogP 3.83, HBA 4, HBD 0, PSA 78.3, QED 0.35
Compound (SMILES): c1ccc(-c2csc3ncnc(NCc4ccccn4)c23)cc1
InChIKey: CBJBZIZSNJVHIQ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cn1ccccc1=Nc1cccc[n+]1C.[I-]
InChIKey: XBBLNQBOQGKXCF-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.26, ALogP 1.08, HBA 2, HBD 0, PSA 21.17, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CC2SC3=NCCN3C2=O)cc1
InChIKey: RNSVCUZWUDAURS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.36, ALogP 1.64, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): Cc1ccc(Nc2ncccc2C(=O)NCc2cccs2)c(C)c1
InChIKey: MNUHKAJKYNRNSN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.45, ALogP 4.43, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(NC(=O)CCC(=O)NC(C)C1COc2ccccc2O1)C1COc2ccccc2O1
InChIKey: DZOGSZUWOBXAJH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.5, ALogP 2.46, HBA 6, HBD 2, PSA 95.12, QED 0.69
Compound (SMILES): CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: DEXNORPUTBBNSC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.39, ALogP 3.53, HBA 6, HBD 2, PSA 105.36, QED 0.54
Compound (SMILES): c1ccc([C@@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-JTQLQIEISA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)Nc3ccc(Cl)cc3)CC2)c1
InChIKey: PRMYVQREFFTGGN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.95, ALogP 4.29, HBA 3, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: NPJUFYGJHKURJS-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 462.58, ALogP 4.21, HBA 6, HBD 2, PSA 85.13, QED 0.43
Compound (SMILES): O=C(NCC1CCCO1)c1coc2nc3ccccc3nc12
InChIKey: XRPRIPIXJWKMTR-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 297.31, ALogP 2.28, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)c1
InChIKey: HFTRAKLGQHUFCD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.31, ALogP 4.38, HBA 5, HBD 1, PSA 60.18, QED 0.74
Compound (SMILES): CC(C)COc1ccc(CN=C(S)NCc2ccccc2)cc1
InChIKey: XGMZBBCHNFWWKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.48, ALogP 4.3, HBA 2, HBD 2, PSA 33.62, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: GGPCOHHMZFVBDG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 353.42, ALogP 2.7, HBA 5, HBD 1, PSA 54.04, QED 0.92
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2nonc12
InChIKey: ZJIIHORMYKLGGH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.46, ALogP 1.98, HBA 11, HBD 2, PSA 139.26, QED 0.29
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCN(c2cccc(Cl)c2)CC1
InChIKey: PZRCZOPITMIRAL-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 354.8, ALogP 3.79, HBA 6, HBD 0, PSA 69.44, QED 0.71
Compound (SMILES): Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: MKRHOBOFCWCKMQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.38, ALogP 3.93, HBA 4, HBD 1, PSA 72.3, QED 0.87
Compound (SMILES): CC[n+]1c(C)sc2c(C)cc(C)cc21.[I-]
InChIKey: JMWLVRGYKGOHDR-UHFFFAOYSA-M
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.33, ALogP 3.13, HBA 1, HBD 0, PSA 3.88, QED 0.63
Compound (SMILES): CC(C)C(CC(=O)NCc1ccco1)c1ccco1
InChIKey: HBZBFEFNBBSWSX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.32, ALogP 3.32, HBA 3, HBD 1, PSA 55.38, QED 0.87
Compound (SMILES): O=c1c2c(-c3ccc(Cl)cc3)csc2nc2n1CCC2
InChIKey: AZIPSSOTXZOXSI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.79, ALogP 3.72, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: ZMSDHYXFUJUMDA-OSBQEZSISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.47, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cnccn2)c1
InChIKey: DCDZFMSNLNXGCH-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 315.36, ALogP 2.03, HBA 8, HBD 1, PSA 74.95, QED 0.74
Compound (SMILES): Cc1ccc(Nc2c(-c3ccccn3)nc3cc(C)ccn23)cc1
InChIKey: OKBRSFBMWSQJOI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CCN(CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1)c1ccccc1
InChIKey: MZHPXSAAXMLFON-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.57, ALogP 3.44, HBA 5, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIKey: PMOODWWXPZUASR-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 353.43, ALogP 1.99, HBA 6, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1
InChIKey: STMMESPXOHBTOU-XNTDXEJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.4, ALogP 2.82, HBA 5, HBD 1, PSA 71.78, QED 0.52
Compound (SMILES): Oc1nc2sc3c(c2c2nncn12)CCCC3
InChIKey: ZUDNWEVGIZVFKE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.29, ALogP 1.92, HBA 6, HBD 1, PSA 63.31, QED 0.66
Compound (SMILES): CCC(CO)Nc1nc2ccc(Cl)cc2c2ccccc12
InChIKey: SFWJGPYRSHHELS-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 300.79, ALogP 4.22, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2
InChIKey: NLMOFRMJBLFWOB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.51, ALogP 1.82, HBA 8, HBD 0, PSA 78.69, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)cc1N1CCCC1
InChIKey: PXDJSUVMLSUBMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.32, ALogP 2.8, HBA 4, HBD 0, PSA 49.62, QED 0.62
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIKey: YYLPSIBJIXEAQE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.6, ALogP 4.54, HBA 7, HBD 1, PSA 97.83, QED 0.36
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KBGODNRRRTZUEZ-JZIVADLGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 686.81, ALogP 5.73, HBA 7, HBD 2, PSA 117.1, QED 0.19
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc(O)c(O)cc23)C1
InChIKey: YPKVVPNXHVITTF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.26, ALogP 3, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Nc1cc(N)nc(SCCOc2ccccc2)n1
InChIKey: HGEZYFPZCBLTMZ-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 262.34, ALogP 1.81, HBA 6, HBD 2, PSA 87.05, QED 0.49
Compound (SMILES): Nc1n[nH]c(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: MFCVRIKTZQSBOJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.28, ALogP 1.27, HBA 7, HBD 2, PSA 127.8, QED 0.36