lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc2ccccc2cc1O)N1CCN(c2ccccc2O)CC1
InChIKey: APCINOGFYPSHLL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.4, ALogP 3.21, HBA 4, HBD 2, PSA 64.01, QED 0.75
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCCN3CCCC3=O)c(=O)c2cc1OC
InChIKey: MLOFOYJXAHSYCI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.53, ALogP 1.4, HBA 7, HBD 2, PSA 122.73, QED 0.46
Compound (SMILES): Nc1ccc2oc(=O)c(-c3ccccc3)cc2c1
InChIKey: DBJLSIHJOKRHGR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12
InChIKey: RWCNJGWIROVLPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.41, ALogP 2.58, HBA 7, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-YSSOQSIOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): Cc1nn(CC#N)c(=O)n1-c1ccc(F)cc1
InChIKey: LWNYVUFSHJVIGB-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 232.22, ALogP 1.01, HBA 5, HBD 0, PSA 63.61, QED 0.78
Compound (SMILES): Nc1nc(/C(=C/CC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1
InChIKey: UNJFKXSSGBWRBZ-BHQIHCQQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 410.43, ALogP -0.05, HBA 8, HBD 4, PSA 162.92, QED 0.37
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2coc3cc(C)ccc23)sc2c1CCCC2
InChIKey: FNTYZNJRBXHERK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.5, ALogP 5.04, HBA 5, HBD 1, PSA 68.54, QED 0.61
Compound (SMILES): CCC(=O)NC(c1ccc(OC)cc1)c1c(O)ccc2ccccc12
InChIKey: ULEVRJUAJNPONO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.4, ALogP 4.17, HBA 3, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)S/C(=C/c3ccccc3[N+](=O)[O-])C2=O)c1
InChIKey: UIEKPGCTBLUXNF-OQLLNIDSSA-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 384.37, ALogP 3.53, HBA 6, HBD 1, PSA 117.82, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)o1
InChIKey: CLGFKOCLGWPGPL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.43, ALogP 1.89, HBA 7, HBD 1, PSA 96.11, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: SEOGYIAFHAQLNQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.95, ALogP 4.81, HBA 7, HBD 2, PSA 114.19, QED 0.41
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)c(OC)c1OC
InChIKey: IPEBOPRSUQGGPH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.54, ALogP 1.16, HBA 7, HBD 0, PSA 88.62, QED 0.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: NHKKGYDNYPNWOW-SVNWOTFRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 579.74, ALogP 3.12, HBA 6, HBD 5, PSA 137.66, QED 0.22
Compound (SMILES): O=C(COc1ccccc1)Nc1nc(-c2cccs2)cs1
InChIKey: CHBMOMHXHXRKNC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.41, ALogP 3.89, HBA 5, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1O
InChIKey: FKPKGGGAKSMQEJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCCCOC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIKey: PZZUCVRMIQLIRS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.41, ALogP 3.18, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)COc2ccccc2)CC1
InChIKey: SHVZQDCKBWVGAV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.42, ALogP 0.95, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: ZMFWYMJZUHKWNQ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 283.33, ALogP 2.43, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(-c3cc(OC)c(OC)c(OC)c3)c(=O)c3ccccc32)c1
InChIKey: FLOUOYRKZILZQC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 491.5, ALogP 2.83, HBA 9, HBD 1, PSA 110.02, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(N)cc(O)n1
InChIKey: YZCUELDUERLRKM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 439.52, ALogP 0.82, HBA 9, HBD 3, PSA 147.74, QED 0.44
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC2CC2)c1
InChIKey: DQLFPSXHCPPQHV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.36, ALogP 2.58, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CC(=O)N1CCN(c2ccc(Oc3nnnn3-c3ccccc3)cc2)CC1
InChIKey: JBYFSFMITDAGOR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.41, ALogP 2.12, HBA 7, HBD 0, PSA 76.38, QED 0.71
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: WQLOVSVPJGCCIM-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 299.33, ALogP 2.77, HBA 4, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCCC4)c2)cc1
InChIKey: YGKNFWYGJYEEJB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 553.66, ALogP 4.52, HBA 8, HBD 1, PSA 125.8, QED 0.32
Compound (SMILES): CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIKey: DQNKPANWPPLDDP-QAGOLQJISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.59, ALogP 1.4, HBA 7, HBD 1, PSA 113.09, QED 0.43
Compound (SMILES): CCOC(=O)C1CCN(CCC(=O)Nc2ccc(Br)c(C)c2)CC1
InChIKey: KXZCIELTFRMJDA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.31, ALogP 3.36, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1
InChIKey: YURVGKFOOKWUIH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.33, ALogP 0.86, HBA 5, HBD 1, PSA 96.44, QED 0.91
Compound (SMILES): COC(=O)c1cc(Cl)nc2ccccc12
InChIKey: TZKVCCWVZWZXKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 221.64, ALogP 2.67, HBA 3, HBD 0, PSA 39.19, QED 0.55
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: LNEQWVGUQLFTIF-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 444.38, ALogP 4.26, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccco1
InChIKey: RZHPJEILHBVTOB-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 276.34, ALogP 3.72, HBA 5, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Clc1cccc(N2CCN(c3[nH]cnc4ncnc3-4)CC2)c1
InChIKey: QIXXACAFRCQPFS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.78, ALogP 2.28, HBA 5, HBD 1, PSA 60.94, QED 0.79
Compound (SMILES): Cl.NOCC(=O)O.NOCC(=O)O
InChIKey: KBXIJIPYZKPDRU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 707945.8 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 91.07, ALogP -1.04, HBA 3, HBD 2, PSA 72.55, QED 0.43
Compound (SMILES): N#Cc1sc(=O)[nH]c1Cl
InChIKey: FOJDFAMQYNULFA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 160.59, ALogP 0.96, HBA 3, HBD 1, PSA 56.65, QED 0.61
Compound (SMILES): Cc1cccc(C)c1N=C(S)Nc1ccc(F)cc1
InChIKey: PACFXMXGTFKVER-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.36, ALogP 4.47, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2CC(=O)N(CCc3ccccc3)C2=O)CC1
InChIKey: MMQZAMARVHFGCT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.47, ALogP 1.81, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(C)on2)cc1
InChIKey: MLHSAYVRTISAHV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.39, ALogP 2.92, HBA 7, HBD 1, PSA 107.73, QED 0.5
Compound (SMILES): SC1=NC(c2ccccc2)=CC(c2ccccc2)N1
InChIKey: HFRXOUDZIXBXEH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.37, ALogP 3.66, HBA 2, HBD 2, PSA 24.39, QED 0.8
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3ccc(C(=O)OC)cc3)c(N)c12
InChIKey: FOZZZZBBYIHFTL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.45, ALogP 3.37, HBA 7, HBD 2, PSA 103.54, QED 0.65
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1ccc2ccccc2c1
InChIKey: QVTSUBMFNQGAPL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.35, ALogP 3.42, HBA 5, HBD 1, PSA 107.82, QED 0.25
Compound (SMILES): CCOc1ccc(-n2c(C)nc3cc(C(=O)NCCN4CCOCC4)ccc32)cc1
InChIKey: RHUQIKXMOFCGGY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.5, ALogP 2.79, HBA 6, HBD 1, PSA 68.62, QED 0.65
Compound (SMILES): COc1ccc(Cc2nnc(NS(=O)(=O)c3ccccc3)s2)cc1
InChIKey: QCXWBMZVLJCKHF-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of GGT1 (unknown origin) transpeptidation assessed as inhibition constant using L-GpNA as substrate in presence of Gly-Gly
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 361.45, ALogP 2.94, HBA 6, HBD 1, PSA 81.18, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: ABDASEZLFGMYKP-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 286.33, ALogP 0.54, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C(O)/C=C/c1ccc(S(=O)(=O)N(CCO)CCO)cc1
InChIKey: PXRHVZSLYVYUQM-ZZXKWVIFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.35, ALogP -0.24, HBA 5, HBD 3, PSA 115.14, QED 0.57
Compound (SMILES): Oc1nc(-c2ccncc2)nc2ccccc12
InChIKey: QYVWMIMELRGQGM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.24, ALogP 2.4, HBA 4, HBD 1, PSA 58.9, QED 0.69
Compound (SMILES): CCN(CC)CCCNC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(F)cc1
InChIKey: HUADSSMDNKAKND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.57, ALogP 4.17, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(N3C(=O)CCC3=O)C2=O)cc1O
InChIKey: OMHKJDAJDHXPNV-XFFZJAGNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.4, ALogP 1.67, HBA 7, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)N1CC(=O)Nc2ccccc21
InChIKey: QQGGRMNSZKITNT-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 320.35, ALogP 2.33, HBA 4, HBD 1, PSA 67.23, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)C1
InChIKey: YNDYNCRMHVPMBB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.44, ALogP 2.6, HBA 8, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])cc2c1[nH]n[n+]2[O-]
InChIKey: ONWVRCAVJNJDKP-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 224.13, ALogP -0.2, HBA 5, HBD 2, PSA 136.06, QED 0.31
Compound (SMILES): CC1=[N+]([O-])C(C)(C)C(C)N(O)C1=O
InChIKey: VYSAKSKGZSGFMC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 186.21, ALogP 0.36, HBA 3, HBD 1, PSA 66.61, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2Cc2c(C)cc(C)cc2C)CC1=O
InChIKey: RZWRCQAKFRITGQ-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 453.59, ALogP 5.93, HBA 4, HBD 0, PSA 47.36, QED 0.36
Compound (SMILES): CCOC(=O)Cc1cnc(NC(=O)CSc2nc(O)cc(C(C)C)n2)s1
InChIKey: WRLJNVKNRFOZOO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.49, ALogP 2.6, HBA 9, HBD 2, PSA 114.3, QED 0.4
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(C)cc2)cc1
InChIKey: MWQZYLROBDDCJN-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 398.47, ALogP 4.8, HBA 5, HBD 1, PSA 76.88, QED 0.5
Compound (SMILES): CC1CCc2onc(C(=O)N3CCN(c4ccccc4)CC3)c2C1
InChIKey: UMPURDKMKBDJBX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.41, ALogP 2.76, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)c([N+](=O)[O-])c1
InChIKey: VUIIMZOCOBZCLB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.41, ALogP 3.35, HBA 6, HBD 1, PSA 98.02, QED 0.39
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccc(F)cc2)CO1
InChIKey: PZDVUAPREXOHTN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.35, ALogP 4.55, HBA 4, HBD 1, PSA 41.82, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2csnn2)cc1
InChIKey: UDPHMTKYLQXQSV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.4, ALogP 3.01, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CC1CC2(CCCCC2)NCc2cc([N+](=O)[O-])ccc21
InChIKey: NTQRKDJFPIIDQC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 274.36, ALogP 3.89, HBA 3, HBD 1, PSA 55.17, QED 0.62
Compound (SMILES): COc1cc(C(=O)OCc2ccc(C)cc2)cc(NC(=O)c2cccs2)c1OC
InChIKey: WDFIJCBTBYALCU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.48, ALogP 4.68, HBA 6, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1)NCc1ccc(Cl)cc1
InChIKey: SRZLQPQSIDPPSH-DHZHZOJOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.78, ALogP 3.21, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC(C)(C)SC(=O)CC1NS(=O)(=O)OCC1Cc1ccccc1
InChIKey: ASMGDVCRGGCZJF-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 357.5, ALogP 2.53, HBA 5, HBD 1, PSA 72.47, QED 0.9
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)c1
InChIKey: VCABJEVTMKHBNW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.54, ALogP 4.65, HBA 7, HBD 3, PSA 116.59, QED 0.36
Compound (SMILES): CCc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1
InChIKey: XJLCXWGMGRTGTF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.42, ALogP 3.38, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1CC(c2ccccc2)=Nc2ccccc2N1
InChIKey: SRZDVYZVEYALFB-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 236.27, ALogP 3.15, HBA 2, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1
InChIKey: QHQFOOVNQHEBGZ-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 287.36, ALogP 4.11, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): COC(=O)c1sccc1NC(=O)CNC(=O)c1ccccc1
InChIKey: FWXNYNPDKKRPFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.35, ALogP 1.9, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: FNEJMNOWECBJGD-OFZPYADDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.45, ALogP 2.44, HBA 4, HBD 0, PSA 70.83, QED 0.76
Compound (SMILES): CCOC(=O)CCC(=O)O[C@H]1C(O[C@@H]2C(C)[C@H](O[C@H]3C[C@@](C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)[C@@](C)(O)C(O)[C@H](C)C(=O)C(C)C[C@]2(C)O)OC(C)CC1N(C)C
InChIKey: NSYZCCDSJNWWJL-BOLVIHFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 862.06, ALogP 2.68, HBA 17, HBD 4, PSA 226.28, QED 0.16
Compound (SMILES): NC(=S)N=Nc1c(O)n(Cc2ccc(F)cc2)c2ccccc12
InChIKey: JLJNYCOTJDVCSB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.37, ALogP 3.86, HBA 4, HBD 2, PSA 75.9, QED 0.57
Compound (SMILES): CCCN(CCC)CC(=O)NCC1(c2ccccc2)CCOCC1.Cl
InChIKey: OCGDAZOTSFPLMB-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.49, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1
InChIKey: QNPPRJSFQMOGLT-BQYQJAHWSA-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 370.41, ALogP 2.06, HBA 6, HBD 2, PSA 110.28, QED 0.57
Compound (SMILES): N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1
InChIKey: HNHVGZFSIICYSN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.93, ALogP 2.74, HBA 7, HBD 2, PSA 101.48, QED 0.44
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(Cl)cc3[N+](=O)[O-])n2)c1
InChIKey: UDQNRNORWMFBSW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 315.72, ALogP 4.27, HBA 5, HBD 0, PSA 82.06, QED 0.53
Compound (SMILES): O=C(NCCCc1nc2ccccc2n1Cc1ccccc1Cl)C1CCCCC1
InChIKey: BERUXLWHECYUSG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.96, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)C1CC1
InChIKey: WJUDXWHBQUYANS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.4, ALogP 3.77, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1cncc(C#Cc2ccccc2)c1
InChIKey: KSMMWXRGHOLDPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.88, ALogP 4.26, HBA 3, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: OGZQVUMVHVCECN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.58, ALogP 3.92, HBA 5, HBD 1, PSA 79.62, QED 0.56
Compound (SMILES): NNC(=O)Cc1csc(-c2ccccc2)n1
InChIKey: XTTLTYNLLQFOKX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.3, ALogP 1.34, HBA 4, HBD 2, PSA 68.01, QED 0.48
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2Cl)NC3=O)cc1
InChIKey: PJKMKGFTLZNIFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.23, ALogP 4.22, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CCCCCCNC(=O)c1c(O)nc2ccccc2c1O
InChIKey: OYGUSVMTAGJJCT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.35, ALogP 2.96, HBA 4, HBD 3, PSA 82.45, QED 0.71
Compound (SMILES): O=S(=O)(NC1CC2CCC1C2)c1ccc(Br)s1
InChIKey: GZRWRPOKQUDAGZ-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 336.28, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1
InChIKey: YVGUYNMHPAWIFC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.47, ALogP 2.32, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIKey: VWVPMNQXGPQPNV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.29, ALogP 2.65, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1Cl
InChIKey: WYYSRIBYYBLQOZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 294.7, ALogP 2.39, HBA 5, HBD 1, PSA 90.06, QED 0.69
Compound (SMILES): CCOc1ccccc1OCC(=O)Oc1ccc(C)c(C)c1
InChIKey: XYAVZEWZAFKDLZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 300.35, ALogP 3.69, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): COc1ccc(CCN)cc1O
InChIKey: WJXQFVMTIGJBFX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): CC(=O)c1cnc2cc(-c3cccc(Br)c3)nn2c1C
InChIKey: OJALNVBLTBTIIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.19, ALogP 3.67, HBA 4, HBD 0, PSA 47.26, QED 0.67
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1OC(=O)N1CCOCC1
InChIKey: UKOURFMYBHBGOB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.47, ALogP 2.97, HBA 7, HBD 1, PSA 114.88, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3cc(NC(C)=O)ccc3OC)CC2)cc1
InChIKey: XAMARAFKVRKESN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.58, ALogP 2, HBA 7, HBD 2, PSA 117.28, QED 0.58
Compound (SMILES): CN1C(=O)C(Cc2c[nH]cn2)NC1=S
InChIKey: JQPAYXFNQGWAIE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.26, ALogP -0.33, HBA 3, HBD 2, PSA 61.02, QED 0.66