lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: UNDAJKXDSBTKPO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.86, ALogP 3.54, HBA 8, HBD 1, PSA 118.11, QED 0.45
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(O)n1
InChIKey: WPBYALHMNOIMKE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.48, ALogP 2.49, HBA 8, HBD 3, PSA 134.58, QED 0.49
Compound (SMILES): CCCCN(CCCC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O
InChIKey: YZMBCNQLJUPYCO-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.78, ALogP 4.61, HBA 6, HBD 1, PSA 91.72, QED 0.37
Compound (SMILES): COc1ccc(N2CCSC2C(=O)NN)cc1
InChIKey: GNCJGOFUGFKPJD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.33, ALogP 0.56, HBA 5, HBD 2, PSA 67.59, QED 0.47
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2ccc(C(=O)OC)cc2)cc1
InChIKey: OSFWQVSVWAXTBR-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 476.49, ALogP 4.34, HBA 8, HBD 1, PSA 119.17, QED 0.38
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CGWJDORVWUJCPV-AMGIVPHBSA-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 562.59, ALogP 4.28, HBA 7, HBD 1, PSA 80.7, QED 0.46
Compound (SMILES): CCN1CCCC1CN(Cc1cc2cc(C)cc(C)c2nc1O)C(=O)Nc1ccccc1OC
InChIKey: PMUNYGJMUDYHOB-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 462.59, ALogP 5.08, HBA 5, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): C=C(C)Cn1c(Sc2nc3ccccc3[nH]2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: IHZWBRNHYRHMTP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.42, ALogP 2.03, HBA 7, HBD 2, PSA 101.36, QED 0.54
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FMSFJKXNCZQGEI-ZNIBHDIESA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 677.8, ALogP 5.26, HBA 8, HBD 1, PSA 110.54, QED 0.23
Compound (SMILES): O=C(Nc1n[nH]c(C2CCCCC2)n1)C1CCCCC1
InChIKey: XBMMSZZYUGBCHT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.38, ALogP 3.37, HBA 3, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)C1c2ccccc2Oc2ccccc21
InChIKey: MKABONFQPZQDSG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.46, ALogP 5.69, HBA 4, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(C)n4cccc4c3=O)CC2C)c1
InChIKey: DHFMDMAIWXYRIT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.46, ALogP 1.85, HBA 6, HBD 0, PSA 62.85, QED 0.7
Compound (SMILES): c1ccc(CSc2nnnn2-c2ccc3c(c2)OCCO3)nc1
InChIKey: HWVCNRAAWPJAGW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.37, ALogP 2.12, HBA 8, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): COc1c(C)cc(S(=O)(=O)N2CCCC2)c(C)c1C
InChIKey: WXYNNQYJRNJSSO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.39, ALogP 2.4, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CCOC(=O)C(Oc1ccc(=O)n(-c2ccccc2)n1)C(C)=O
InChIKey: GCXUTYCABPTIIE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.31, ALogP 1.13, HBA 7, HBD 0, PSA 87.49, QED 0.59
Compound (SMILES): O=c1cnc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: HRAFPBMWOKJXOZ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 1.27, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): Cc1ccc(OCCOCCN2CCN(C)CC2)c(C(C)(C)C)c1.O=C(O)C(=O)O
InChIKey: SRQCFFPLXRGIAR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.5, ALogP 2.94, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): Cc1nnc(SCC(=O)N2c3ccccc3C(C)(c3ccc(Cl)cc3)CC2(C)C)s1
InChIKey: WXDBDIBSDPSGFX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.05, ALogP 6.11, HBA 5, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): Cn1c(SCc2ccon2)nc2ccccc2c1=O
InChIKey: UCGFHNCRFLFSDK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.32, ALogP 2.21, HBA 6, HBD 0, PSA 60.92, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FCNILUYBSGMEEF-ULQDDVLXSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 716.54, ALogP -1.52, HBA 9, HBD 11, PSA 309.36, QED 0.03
Compound (SMILES): C=CCn1c(S)nnc1-c1cc(OC)c(OC)c(OC)c1
InChIKey: WYCLSGGCWPZUKL-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 307.38, ALogP 2.45, HBA 7, HBD 1, PSA 58.4, QED 0.66
Compound (SMILES): CCOc1ccc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nn1
InChIKey: PRRNTJIIBICGIM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.45, ALogP 3.65, HBA 5, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): C=CCc1cccc([C@@H]2[C@@H](C)CC[C@H]3C(=O)N4[C@@H](c5cc(OC)c(OC)c(OC)c5)c5[nH]c6ccccc6c5C[C@H]4C(=O)N23)c1
InChIKey: IWQQSNCBYMQNDD-AUQWBMIFSA-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 605.74, ALogP 6.15, HBA 5, HBD 1, PSA 84.1, QED 0.26
Compound (SMILES): CC(=O)Oc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1
InChIKey: YWLPLYMUDUAYAV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.39, ALogP 4.18, HBA 6, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1ccncc1
InChIKey: IKXOOUFSSVOOGI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 337.38, ALogP 3.01, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)cc1O)NC(=O)C1CCCCC1
InChIKey: XYMIIYAZBBWCOA-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 339.78, ALogP 2.43, HBA 5, HBD 2, PSA 92.7, QED 0.82
Compound (SMILES): Cc1nn(C(C)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)cc1Cl
InChIKey: FTBJSGFGEYXEHS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.98, ALogP 0.46, HBA 11, HBD 2, PSA 148.13, QED 0.41
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1ccco1
InChIKey: HGAGCGAWCAAFKO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.28, ALogP 2.28, HBA 4, HBD 2, PSA 84.23, QED 0.89
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1cccc2nc3ccccc3nc12
InChIKey: ITABCNGPAMUYCL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.41, ALogP 5.35, HBA 4, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): Cc1cc(OCCn2cnc3ccccc3c2=O)cc(C(C)C)c1
InChIKey: UPVXOCYKTZVERT-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 322.41, ALogP 3.91, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): COC(=O)Cc1c[nH]c2cccc(OCC(O)CN(Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12.Cl
InChIKey: UTCARJRXBUSOJY-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 469.54, ALogP 3.83, HBA 7, HBD 2, PSA 117.93, QED 0.26
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: ZGIGSXLLYRZRLX-NCEJDAPFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.32, ALogP 3.34, HBA 4, HBD 1, PSA 83.11, QED 0.88
Compound (SMILES): COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1
InChIKey: CTEYJPBRSJMGJU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.58, ALogP 6.18, HBA 6, HBD 1, PSA 60.45, QED 0.25
Compound (SMILES): COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)Nc2cc(C)on2)cc(C#N)c1=O
InChIKey: WKBMJLABMRWBRG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.48, ALogP 2.31, HBA 10, HBD 1, PSA 145.68, QED 0.32
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2ccccc2s1
InChIKey: LAUCQSIYPKATCA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.46, ALogP 3.61, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(Br)cc1
InChIKey: WKYFQYDZCBXJCQ-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 527.46, ALogP 3.88, HBA 7, HBD 1, PSA 115.78, QED 0.44
Compound (SMILES): CCOC(=O)c1sc2ncn(CC(=O)N(CC)CC)c(=O)c2c1C
InChIKey: FDPOCVHLAWRGHX-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 = 49736.1 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.43, ALogP 1.81, HBA 7, HBD 0, PSA 81.5, QED 0.74
Compound (SMILES): CCOc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: GCXWAEJLLFKQFQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.34, ALogP 3.06, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=CCN1C(=O)CN=C1Nc1ccc(OC)cc1OC.Cl
InChIKey: SBIQFPLMUASGFO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.31, ALogP 1.5, HBA 5, HBD 1, PSA 63.16, QED 0.83
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1ccc(Br)cc1
InChIKey: TVBBILHEBVOBCH-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 = 629.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 486.41, ALogP 5.06, HBA 5, HBD 0, PSA 63.68, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCCC2)c2ccccc23)cc1
InChIKey: QZUKQFPYPKDEJO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.5, ALogP 3.41, HBA 7, HBD 0, PSA 80.46, QED 0.52
Compound (SMILES): CCCCN(C)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
InChIKey: BQERZABQJLONTO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.35, ALogP 3.17, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): N=C(NOC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1
InChIKey: XRFDZKJRFNOXPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.43, ALogP 4.96, HBA 4, HBD 2, PSA 65.42, QED 0.37
Compound (SMILES): CCCOc1ccc(NC(=O)C2CC(=O)N3CCCN=C3S2)cc1
InChIKey: BGBVXEDRBCZGAM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 2.51, HBA 5, HBD 1, PSA 71, QED 0.89
Compound (SMILES): Cc1ccc2c3c1C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2cc(O)ccc21
InChIKey: OMOPLUHUKHTSKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.47, ALogP 3.71, HBA 5, HBD 2, PSA 99.58, QED 0.7
Compound (SMILES): COCCCNC(=O)/C(C#N)=C/c1ccc(F)cc1
InChIKey: JMMAPODVTXCPNJ-FMIVXFBMSA-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 262.28, ALogP 1.89, HBA 3, HBD 1, PSA 62.12, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(O)c3cc(N4CCCC4)ccc3n2)cc1OC
InChIKey: MJWUESTWVSDUFE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.71, QED 0.77
Compound (SMILES): CCOc1ccc(N/C=C2\C(=O)N(CCc3ccccc3)C(=O)C(C#N)=C2C)cc1
InChIKey: KQFRDXBUHDFETE-JWGURIENSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.47, ALogP 3.83, HBA 5, HBD 1, PSA 82.43, QED 0.56
Compound (SMILES): CCOc1ccccc1N=C(S)NC1CCCCC1
InChIKey: CUUDOECMUOESMY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.42, ALogP 3.92, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): NC(=O)C1CCCN(C(=O)Nc2cccc3ccccc23)C1
InChIKey: FMARMUWIFYJZQJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.36, ALogP 2.57, HBA 2, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): Clc1ccc(CSc2cn3c(n2)CCC3)cc1
InChIKey: UDPSJSXSZKJVPM-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 264.78, ALogP 3.78, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: VNXZYZVANPQWRH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.28, ALogP 2.99, HBA 4, HBD 1, PSA 85.23, QED 0.53
Compound (SMILES): CCC(C(=O)Nc1ccccc1C(=O)OC)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIKey: ONLNGTBEOKXIAJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.53, ALogP 3.88, HBA 8, HBD 1, PSA 108.11, QED 0.43
Compound (SMILES): O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCCCCC1
InChIKey: VBOAUTLPFHJQAH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.44, ALogP 2.16, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc(CCl)nc(O)c3c2C)c(C)c1
InChIKey: SVSVSNSBIGOVPL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.85, ALogP 4.31, HBA 5, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CC3CCN(C)CC3)c2n1
InChIKey: AKVAYBUBTZSOEZ-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 418.59, ALogP 4.89, HBA 6, HBD 1, PSA 58.87, QED 0.64
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccccn1
InChIKey: ZXYNOTDPMIKKJS-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 317.35, ALogP 2.51, HBA 3, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: AFJVMYCLBGOHRA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.42, ALogP 4.24, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(N)(=O)=O)ccc1-2
InChIKey: AAUWIESHYVTZBJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.38, ALogP 0.19, HBA 6, HBD 3, PSA 152.91, QED 0.44
Compound (SMILES): CC1CCN(Cc2ccc(NC(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)cc2)CC1
InChIKey: GJJFKEYOWCANIT-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.64, ALogP 4.42, HBA 7, HBD 1, PSA 66.29, QED 0.59
Compound (SMILES): O=C(c1c(Cl)cccc1Cl)N1CCCCCC1
InChIKey: IRDDDZSVZDWIIT-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 272.18, ALogP 4.01, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1F
InChIKey: CCIBRPFZGGFUFR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 243.24, ALogP 2.54, HBA 4, HBD 0, PSA 39.42, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IDPVFTFXYCILAE-ITNKIYFISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 627.75, ALogP 5.22, HBA 6, HBD 1, PSA 100.53, QED 0.25
Compound (SMILES): Cc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: IQEXTWUYUZIZAL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.55, ALogP 3.23, HBA 8, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): CCC1CSC(Nc2ccc(C(=O)/C=C/c3ccc(Br)cc3)cc2)=N1
InChIKey: STTCHIFAKPRKIP-LFYBBSHMSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 415.36, ALogP 5.64, HBA 4, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): COC(=O)C1CCN(CCCOc2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1
InChIKey: JDFGIAMGXCGAPW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92627 nM (pChEMBL 4.0329999923706055)
Descriptors: MW 496.61, ALogP 3.57, HBA 8, HBD 0, PSA 88.39, QED 0.21
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(Br)o1
InChIKey: PPZHOLGEVVBSFM-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 308.17, ALogP 3.4, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NC1CCCC1
InChIKey: CTROEHUSTJNDRF-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 284.81, ALogP 3.8, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2
InChIKey: VWYPUMCAQAMYSF-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.37, ALogP 4.11, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): COCC(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: QNYHWPSJFIPXKN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.35, ALogP 1.91, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CCOc1ccc(-c2csc3ncn(-c4ccc(OC)cc4)c(=O)c23)cc1
InChIKey: AOUXHAWIJPBGJT-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 378.45, ALogP 4.52, HBA 6, HBD 0, PSA 53.35, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)n(-c3ccc(C)cc3)c(=O)c2C#N)cc1
InChIKey: YUJRWSCKJBEFLY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.39, ALogP 3.45, HBA 5, HBD 1, PSA 95.6, QED 0.77
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nsnc3c2)C1
InChIKey: GKHGOJZTQYPHKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.47, ALogP 2.8, HBA 5, HBD 1, PSA 78.43, QED 0.91
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c(C)o1
InChIKey: HDVUIZWFWYMTQL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.26, ALogP 2.55, HBA 4, HBD 3, PSA 99.77, QED 0.75
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21.O=CO
InChIKey: BPUTZYAEDHOPDE-QZVCFEQLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.55, ALogP 1.67, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1
InChIKey: DHJLJCWUDCZLAT-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 337.45, ALogP 2.9, HBA 4, HBD 3, PSA 79.46, QED 0.7
Compound (SMILES): Nc1ccc(-c2nc3ncccc3o2)c(O)c1
InChIKey: NZHMMNKFGWXTQH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.22, ALogP 2.18, HBA 5, HBD 2, PSA 85.17, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCN(c3ccccc3)CC2)n1)c1cccs1
InChIKey: CSZLYJRZCFHRAO-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 473.56, ALogP 3, HBA 8, HBD 1, PSA 96.25, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1OC
InChIKey: YPBCOJKTNHCNFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.37, ALogP 3.44, HBA 5, HBD 1, PSA 65.38, QED 0.86
Compound (SMILES): CCCCCCNC(=O)c1ccc(Br)o1
InChIKey: WUGUFUWINKIEGB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 274.16, ALogP 3.35, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)cc1
InChIKey: KFDDPMHUFQEHAL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.85, ALogP 4.61, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CNCc1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: XPVSKLIJMZSDFX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.47, ALogP 3.74, HBA 5, HBD 1, PSA 60.03, QED 0.84
Compound (SMILES): Cc1cc2c(NC(=O)CC(C)(C)CC(=O)O)cccc2nn1
InChIKey: JHBBDTLCCBBULO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8030 nM (pChEMBL 5.09499979019165)
Descriptors: MW 301.35, ALogP 2.77, HBA 4, HBD 2, PSA 92.18, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1C1CCCCC1
InChIKey: JNZMYXLNOALOGT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.36, ALogP 2.74, HBA 5, HBD 1, PSA 85.34, QED 0.81
Compound (SMILES): COc1ccccc1CC(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1
InChIKey: KYOKQORWNKMJGV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.31, ALogP 2.01, HBA 6, HBD 1, PSA 117.05, QED 0.28
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIKey: SXAWRGSTFBQBIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.43, ALogP 3.65, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)n1-c1ccc(C(C)C)cc1
InChIKey: NDAZNPDNGBGAHB-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 378.86, ALogP 4.66, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: HGPQCWOLIARVBG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.55, ALogP 3.26, HBA 7, HBD 1, PSA 101.74, QED 0.54