lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)N1CCCCCC1
InChIKey: VAGSHINATNLVMH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.85, ALogP 4.22, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccco3)c2=N)cc1OC
InChIKey: APKOQCUSZOFHDO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 513.55, ALogP 3.07, HBA 9, HBD 2, PSA 123.85, QED 0.31
Compound (SMILES): COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl
InChIKey: RQPIBFOTUDVCPI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.9, ALogP 2.11, HBA 8, HBD 2, PSA 128.87, QED 0.52
Compound (SMILES): Cc1cnc(C(=O)Nc2ccccc2F)cn1
InChIKey: GKYXKCYNYGMLAF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.23, ALogP 2.18, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3nc4ccc(Cl)cc4c(=O)n3c2)CC1
InChIKey: LWEGULYBVXIHKB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.85, ALogP 2.42, HBA 6, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): N=C(Cc1ccccc1)NOC(=O)c1cccc2ccccc12
InChIKey: VCIXBQMJQHSNKL-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 304.35, ALogP 3.72, HBA 3, HBD 2, PSA 62.18, QED 0.44
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)C(C)c2ccon2)c1
InChIKey: DHRFQRVILZBOBJ-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 388.47, ALogP 4.73, HBA 6, HBD 0, PSA 56.32, QED 0.46
Compound (SMILES): O=C(NC1CC1)c1cc2cc3ccccc3nc2s1
InChIKey: TVYBBQVMXWKPFN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.34, ALogP 3.34, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIKey: YANDCVHESCVWHA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.58, ALogP 4.05, HBA 6, HBD 1, PSA 82.61, QED 0.58
Compound (SMILES): CCOC(=O)CCCC(=O)N1CCOCCOCCOCC1
InChIKey: UWVHRDRVULDRJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.38, ALogP 0.61, HBA 6, HBD 0, PSA 74.3, QED 0.69
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=NC(S)=Nc1ccc(F)cc1
InChIKey: PSCATEPWKBMJOU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 393.24, ALogP 5.48, HBA 3, HBD 3, PSA 73.1, QED 0.23
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)n2c1oc1ccc(Cl)cc12
InChIKey: GLDHSVQXOWHWIS-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 445.26, ALogP 4.78, HBA 6, HBD 1, PSA 90.02, QED 0.46
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cc3ccccc3OC)cc2)no1
InChIKey: XVHCVPZPMZIXKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.48, ALogP 4.99, HBA 6, HBD 1, PSA 86.48, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)C(C)Oc3ccc(C)c(C)c3)on2)cc1
InChIKey: LRSIZDQOQKDAGE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 4.67, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccccc1OC
InChIKey: HMIZSDFZFDTKOG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.34, ALogP 3.49, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1
InChIKey: NHZCLCKMQKVEKR-KRWDZBQOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.46, ALogP 1.81, HBA 4, HBD 0, PSA 64.41, QED 0.85
Compound (SMILES): CCn1ccc(C(=O)Nc2ccccc2SC)n1
InChIKey: GUOULBGJUKMEJG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 261.35, ALogP 2.88, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNC(=O)CCC3CCCCC3)ccc21
InChIKey: QHVFCPVRACXEDO-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 356.47, ALogP 3.49, HBA 4, HBD 2, PSA 76.02, QED 0.81
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(C(F)(F)F)cn23)c1
InChIKey: KBEHVMDMXUFSTF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.22, ALogP 4.43, HBA 3, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3ccccc3O)CC2)cc1
InChIKey: GENCRVSISOVUAD-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 418.52, ALogP 0.52, HBA 6, HBD 3, PSA 115.97, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)c2ccc3snnc3c2)c1
InChIKey: FBSWWXXJZMYTOQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.33, ALogP 2.95, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1nnc(O)nc1NCC1CCCO1
InChIKey: HWEPUWLRTVAAPL-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 210.24, ALogP 0.48, HBA 6, HBD 2, PSA 80.16, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc(OC)c1OC
InChIKey: SRLCPABACGDAQQ-AATRIKPKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.48, ALogP 3.37, HBA 10, HBD 0, PSA 109.98, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1
InChIKey: SFHNFLCODACMLF-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 439.74, ALogP 3.84, HBA 4, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): CCOc1ccc(CC(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)cc1OCC
InChIKey: XOUVJRDKZVRDGN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.51, ALogP 5.66, HBA 5, HBD 2, PSA 89.8, QED 0.34
Compound (SMILES): Cl.O=C(Nc1ccc(Br)cn1)c1ccc(Br)s1
InChIKey: KCMRKSAGXOSJTM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.05, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(NC(=S)NC(c1ccccc1)c1ccncc1)c1ccccc1
InChIKey: HMWXETQWYKCAAX-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 347.44, ALogP 3.48, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1
InChIKey: KVKNEPHNDRRFMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.23, ALogP 4.42, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CCc1ccc(F)cc1
InChIKey: QWUPOAAMCCUMBP-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 395.43, ALogP 4.23, HBA 5, HBD 1, PSA 68.53, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCCc3ccccc32)cc1
InChIKey: ZQFXDWMAOUQQPN-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.48, ALogP 2.33, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)[nH]n3)CC2)cc1OC
InChIKey: RXXUHNKUUKIHHZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 535.42, ALogP 3, HBA 6, HBD 1, PSA 104.83, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1-n1ncc2c(NCCCc3ccccc3)ncnc21
InChIKey: QTCUWTZCCFXSOR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 377.88, ALogP 4.82, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: YTPSFXZMJKMUJE-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 264.32, ALogP 3.76, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): Fc1ccccc1C1c2cccn2CCN1C(S)=Nc1ccc(Br)cc1
InChIKey: FLYHLXQMCFIHLI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.35, ALogP 5.41, HBA 2, HBD 1, PSA 20.53, QED 0.33
Compound (SMILES): CCCC(=O)NNC(=O)Nc1ccccc1
InChIKey: ZUQPPGSHCZQELI-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 221.26, ALogP 1.64, HBA 2, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)cn2ccccc12
InChIKey: UFZCVNIUMATMLR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.31, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): COCCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: XRWUWJGJSJEZKJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 556.66, ALogP 4.41, HBA 8, HBD 1, PSA 120.77, QED 0.24
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CCC2
InChIKey: WFBLZSCTYPLRQL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.5, ALogP 3.19, HBA 8, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): CC(NC(=O)C1CCCO1)c1ccccc1
InChIKey: IMKSUXZGXPOISN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 219.28, ALogP 2.04, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12)N1CCCC1
InChIKey: OHILVJRDWLTZLQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.35, ALogP 3.38, HBA 6, HBD 0, PSA 68.96, QED 0.66
Compound (SMILES): CN1CCc2ccccc2[C@@H]1Cc1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: ACKAQJBYLPLIOW-QFIPXVFZSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447, ALogP 6.58, HBA 3, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CCCCC2)cc1
InChIKey: FPURCVKMEICRLN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.48, ALogP 2.6, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(c1ccccc1O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIKey: OUKHJHPSAWAUIE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 350.3, ALogP 2.89, HBA 4, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): N#Cc1c(NCc2ccccc2)ccnc1NCc1cccnc1
InChIKey: ZDVBOUMTYMSOFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.57, HBA 5, HBD 2, PSA 73.63, QED 0.73
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)N2CCCC2)c(OC)c1
InChIKey: MHQDNLWREFWXDE-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 291.35, ALogP 2.29, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1nc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c2c(C)c(C)sc2n1
InChIKey: PLSOPAWTQWKQOO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 2.55, HBA 7, HBD 3, PSA 141.06, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)NCc4ccco4)n3)cc2)cc1
InChIKey: KCJNLJFDCFPJPI-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 43090 nM (pChEMBL 4.369999885559082)
Descriptors: MW 432.44, ALogP 2.51, HBA 8, HBD 2, PSA 124.17, QED 0.44
Compound (SMILES): Cc1cc(C)cc(N2C(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)c1
InChIKey: WOTVWKCNUBAUNC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.47, ALogP 4.78, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): CC1(C)CC(=O)C=C(OC(=O)c2ccc(Cl)cc2)C1
InChIKey: KKORKSCDUXGMSV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.74, ALogP 3.77, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(S)nnc1CNC(=O)COc1ccccc1
InChIKey: DOPJRMACADNHPF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.43, ALogP 2.26, HBA 7, HBD 2, PSA 78.27, QED 0.62
Compound (SMILES): CC1CCN(C(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)CC1
InChIKey: PSTUICSRUDEUHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.49, ALogP 4.42, HBA 4, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): COCCn1c(SCC#N)nnc1-c1ccccc1
InChIKey: GIUSSKIDMKVWRA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.35, ALogP 2.21, HBA 6, HBD 0, PSA 63.73, QED 0.76
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1ccc(SC)cc1
InChIKey: BHQABRPOSOOTJD-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.44, ALogP 3.77, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: RPCWQHGQLNTJFW-LYKKTTPLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 2.74, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1OC
InChIKey: PSQBGLCBNVNAPF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.5, ALogP 2.29, HBA 9, HBD 1, PSA 92.31, QED 0.43
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C
InChIKey: BZKJADOWQXLZMB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.47, ALogP 2.84, HBA 7, HBD 1, PSA 86.63, QED 0.57
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: AGAVOXIXFXYFEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 3.59, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): COc1cc(-c2nc3n(n2)C(c2ccc(F)cc2)C2=C(O)CCCC2=N3)cc(OC)c1OC
InChIKey: YQCNSORBSYEBKK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.47, ALogP 4.78, HBA 8, HBD 1, PSA 90.99, QED 0.6
Compound (SMILES): N=C(CC(=O)NC1CCCCC1)NOCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: IHOCLTRUPDIBRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.29, ALogP 3.27, HBA 4, HBD 4, PSA 103.31, QED 0.32
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: VCKGNBMRCSLDNW-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 439.4, ALogP 1, HBA 9, HBD 1, PSA 158.29, QED 0.38
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@H](OCCCCO)C2)cc1
InChIKey: VIXWIDBYEYEFQD-IAPPQJPRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.6, ALogP 3.52, HBA 5, HBD 1, PSA 62.24, QED 0.45
Compound (SMILES): COc1ccc2oc(-c3ccccc3[N+](=O)[O-])cc(=O)c2c1
InChIKey: DUAIXDFVGWGRCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.27, ALogP 3.38, HBA 5, HBD 0, PSA 82.58, QED 0.55
Compound (SMILES): C=CCOC(=O)COc1ccc2c(C)c(CC)c(=O)oc2c1
InChIKey: SIDQXKDSWHQAAO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 302.33, ALogP 2.77, HBA 5, HBD 0, PSA 65.74, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1
InChIKey: RXVGXNZPMLUPNG-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 28650 nM (pChEMBL 4.539999961853027)
Descriptors: MW 333.41, ALogP 2.21, HBA 4, HBD 1, PSA 71.41, QED 0.94
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: MJWPBNNVTIKBJL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.46, ALogP 2.33, HBA 6, HBD 1, PSA 75.94, QED 0.91
Compound (SMILES): CC(C)(C)C(=O)Nc1ccnc(-c2cccnc2)n1
InChIKey: XOIGVRIUOWZAMH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.31, ALogP 2.52, HBA 4, HBD 1, PSA 67.77, QED 0.9
Compound (SMILES): CCOC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1
InChIKey: KLAJEMZUDQVGRO-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 342.35, ALogP 2.45, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): COC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc2c1C(C(=O)OC)CC2
InChIKey: SNYKDTAMQVRXDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 473.59, ALogP 4.83, HBA 7, HBD 1, PSA 90.93, QED 0.44
Compound (SMILES): Cc1ccc(NC2=C(CC(=O)O)C(c3ccccc3)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: VCMHRZWYIXKDQZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.49, ALogP 5.23, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(C)cc3)[nH]2)cc1OC
InChIKey: GXAUJAPTGWGQGX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.59, ALogP 5.22, HBA 5, HBD 2, PSA 76.24, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)no1
InChIKey: FZLIBLPYVZNDSB-FMIVXFBMSA-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 393.52, ALogP 3.66, HBA 7, HBD 1, PSA 75.44, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)cc1OC
InChIKey: WHOYWEJIDSBAHK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 394.45, ALogP 4.02, HBA 6, HBD 1, PSA 69.56, QED 0.57
Compound (SMILES): Cc1ccc2nc(-c3c[nH]c4ccccc34)c(Nc3ccc(F)cc3)n2c1
InChIKey: LYBWTULJVLCHNZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.4, ALogP 5.67, HBA 3, HBD 2, PSA 45.12, QED 0.44
Compound (SMILES): Cc1nn(C)cc1CNC(=O)Nc1cccc(Cl)c1
InChIKey: KCXVAUTZGSKSJB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.74, ALogP 2.7, HBA 3, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): COc1ccccc1OCC#CCN1CCCCCC1.O=C(O)C(=O)O
InChIKey: SLFCPZWYRFXYRG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.38, ALogP 2.95, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: GYBXVYMSQAXYHC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2784 nM (pChEMBL 5.550000190734863)
Descriptors: MW 545.52, ALogP 6.06, HBA 5, HBD 3, PSA 108.88, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC1CCC(C)CC1)C(=O)CO2
InChIKey: OQGTXLHIOOVASI-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.4, ALogP 2.42, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: FSAASJBPSOZVNW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.7, ALogP 3.38, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)COCN1CC2
InChIKey: RLSMASSECQDNRN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.3, ALogP 1.78, HBA 5, HBD 0, PSA 54.72, QED 0.82
Compound (SMILES): COc1cc(CC2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccccc1
InChIKey: UKJLLUYVPBJBRT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.42, ALogP 2.48, HBA 5, HBD 0, PSA 76.15, QED 0.72
Compound (SMILES): CCCCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: HIVVLANJMSBLSG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.4, ALogP 4.37, HBA 3, HBD 1, PSA 63.24, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccccc1Cl
InChIKey: PZSZIQFZDVSLSU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.77, ALogP 4.78, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CCCCCCn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DHXXLDUDORIXMH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.52, ALogP 2.39, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: CSILSBMEEDHENP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.54, ALogP 3.61, HBA 7, HBD 1, PSA 118.81, QED 0.5
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1.Cl
InChIKey: JLGJORIBVRNOHN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.44, ALogP 2.45, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COc1ccc(C2=C(C#N)C(=O)OC2)cc1
InChIKey: HOOKJRWGDDCCDO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.21, ALogP 1.53, HBA 4, HBD 0, PSA 59.32, QED 0.7
Compound (SMILES): CC12COC3(C(=O)Nc4nccs4)CC1CCC32C
InChIKey: BTWJITAQMDZBHX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.38, ALogP 2.68, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): Cc1c(C)n(CC(O)CNc2ccccc2)c2ccccc12.O=C(O)C(=O)O
InChIKey: FTADXXZMMWSLOK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 294.4, ALogP 3.73, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccccc2)cc1
InChIKey: IDWMPCPEBAGXHT-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 401.46, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(O)c(CNCc3ccc(OC)c(OC)c3)c2oc1=O.Cl
InChIKey: BZLGVJNJVPZUSZ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 858.21 nM (pChEMBL 6.065999984741211)
Descriptors: MW 427.45, ALogP 2.83, HBA 8, HBD 2, PSA 107.23, QED 0.42
Compound (SMILES): CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1
InChIKey: VZMLEMYJUIIHNF-QURGRASLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 18131.41 nM (pChEMBL 4.739999771118164)
Descriptors: MW 380.48, ALogP 6.05, HBA 4, HBD 0, PSA 52.6, QED 0.32