lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OCC
InChIKey: AEZDCXZCJGJRLU-QGOAFFKASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.55, ALogP 4.51, HBA 6, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): COc1cc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1
InChIKey: DPFFCBXZIGDKNA-SOFGYWHQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.42, ALogP 2.92, HBA 7, HBD 1, PSA 92.32, QED 0.51
Compound (SMILES): CSCCC1NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: GBWPGPPJQVRKKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.47, ALogP 2.97, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: KAAJTFWZWMPDKO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.45, ALogP 2.57, HBA 5, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc3c(cc2N)OCO3)cc1
InChIKey: GFHWGLZCBJSBAL-QPJJXVBHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.31, ALogP 2.9, HBA 5, HBD 1, PSA 70.78, QED 0.53
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(F)c(F)c1
InChIKey: JAPQZYMYOKBUDY-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 400.47, ALogP 3.38, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(S)=Nc3ccccc3)C(c3ccco3)C2)cc1
InChIKey: XVUOUBIWNGBDMX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.58, ALogP 4.81, HBA 5, HBD 2, PSA 87.27, QED 0.32
Compound (SMILES): CCn1c(NC(=O)c2ccccc2F)c(-c2cccs2)c(=O)c2ccccc21
InChIKey: NWOVVOLZLQUUQU-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 392.46, ALogP 5.14, HBA 4, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2Cl)cc(OC)c1OC
InChIKey: LEKZTEDSBSFENM-CMDGGOBGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.83, ALogP 3.56, HBA 6, HBD 1, PSA 83.09, QED 0.53
Compound (SMILES): Cn1cc(CCC(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)cn1
InChIKey: UTPGZUSQVQDIOQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.47, ALogP 3.63, HBA 4, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CC(C)=CC(=O)Nc1nnc(-c2ccccc2C)s1
InChIKey: UZZMMFQJBYXFCJ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 273.36, ALogP 3.42, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COc1cc2nc3c(O)n(CCN(C(C)C)C(C)C)cnc-3c2cc1OC
InChIKey: SBQZGVSDAZAWLT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.47, ALogP 3.38, HBA 7, HBD 1, PSA 72.64, QED 0.69
Compound (SMILES): CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2C)CC1
InChIKey: BKJUHJUIKHJGMX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.92, ALogP 3.14, HBA 5, HBD 1, PSA 70.47, QED 0.7
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3ccc(Br)cc3)o2)N1O
InChIKey: SJQDMMADURQZHI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.22, ALogP 4.66, HBA 4, HBD 2, PSA 65.71, QED 0.63
Compound (SMILES): Cc1cccc2c(N)c3c(nc12)CCCC3.O=C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: RUCVSNDTIMSOLI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for potentiators or agonists of NPY-Y2: cell-based high-throughput dose response assay for potentiators or agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1539 (Screening assay (NPY-Y2 potentiators or agonists).), 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 5529 nM (pChEMBL 5.260000228881836)
Descriptors: MW 413.86
Compound (SMILES): O=C(O)c1ccc(Nc2nc3c(s2)CCCC3)cc1
InChIKey: OWXOOCFOFGNJHO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.35, ALogP 3.46, HBA 4, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N)cc2)cc1
InChIKey: IDEKBJZAIRMLMJ-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 448.51, ALogP 3.71, HBA 7, HBD 4, PSA 139.1, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCC1
InChIKey: VHZSGDLOFKFCME-LGTGAQBVSA-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 415.49, ALogP 1.97, HBA 5, HBD 2, PSA 96.97, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: VBNCQXWZJXPJHC-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 317.39, ALogP 1.74, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: CPZMNJOLWOPERO-CMOCDZPBSA-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 782.55, ALogP -1.35, HBA 11, HBD 9, PSA 298.21, QED 0.09
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
InChIKey: BCSGYHXIQQFWLL-JYRVWZFOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.23, ALogP 2.9, HBA 4, HBD 0, PSA 48.67, QED 0.76
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3cccc4ccccc34)c2c1
InChIKey: AYRBRHAXEISWPQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.54, ALogP 4.02, HBA 6, HBD 2, PSA 89.55, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)Cc1coc2cc(C)ccc12
InChIKey: LGLSAWWQVQSWCG-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 295.34, ALogP 3.93, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): O=C(CNC(=S)NC(=O)c1ccc(Br)o1)c1ccccc1
InChIKey: VXPVYCFTNWFHGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.22, ALogP 2.53, HBA 4, HBD 2, PSA 71.34, QED 0.64
Compound (SMILES): CCc1nc(Sc2nnnn2-c2ccccc2)c2c3c(sc2n1)CCCC3
InChIKey: DHQORYLILIEFDW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.53, ALogP 4.26, HBA 8, HBD 0, PSA 69.38, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2ccccn2)CC1
InChIKey: NKFUNJCQTNOUOT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 2.92, HBA 6, HBD 0, PSA 56.98, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)nc1C
InChIKey: LARWMAJWJVLZQJ-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 387.46, ALogP 2.93, HBA 6, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCCC4(CCCCC4)C3)c(O)nc12
InChIKey: FLHFYKNRDBZYFD-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 476.63, ALogP 4.55, HBA 8, HBD 1, PSA 89.19, QED 0.58
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(CN2CCCC2)cc1
InChIKey: KPBSHWJVTNMQBO-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 395.89, ALogP 5.15, HBA 4, HBD 1, PSA 58.37, QED 0.65
Compound (SMILES): CCN(CC)C(=O)CSc1nc(N)c(C(=O)Nc2ccc(OC)cc2)s1
InChIKey: WQHKLGZOPQGCCG-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 394.52, ALogP 2.95, HBA 7, HBD 2, PSA 97.55, QED 0.67
Compound (SMILES): C=CC[n+]1c2n(c3ccccc3c1=O)CCCCC2.[I-]
InChIKey: DPAJWGYUEZBUQQ-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.34, ALogP 2.2, HBA 2, HBD 0, PSA 25.88, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1
InChIKey: JQGUZYIYLIDVLZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.36, ALogP 6.47, HBA 7, HBD 2, PSA 80.05, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: VXGNRVYHFRKGLR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 389.76, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): Cc1cc(Br)cc(C)c1OCCCCN(C)C.O=C(O)C(=O)O
InChIKey: JKKTVHLWFRICPK-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.24, ALogP 3.79, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C1/C(=C\c2cccc(O)c2)SC(=S)N1Cc1ccccc1
InChIKey: FQAVMUGOZJXNBR-XNTDXEJSSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.43, ALogP 3.79, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CCCCNCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNCCCC)ccc3o2)cc1
InChIKey: IKSJWIBLHRKRQE-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 451.57, ALogP 4.15, HBA 6, HBD 4, PSA 108.29, QED 0.29
Compound (SMILES): CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1
InChIKey: FGGHRIPENMFTQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 1.71, HBA 6, HBD 1, PSA 75.92, QED 0.78
Compound (SMILES): O=C(Nc1nc(=O)n(C(=O)c2cccc(C(F)(F)F)c2)s1)c1ccccc1
InChIKey: HUGUYZYMDZQKPG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.35, ALogP 3.26, HBA 6, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)n1
InChIKey: QKFZDNJFVZIPAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.23, ALogP 5.12, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(=O)NNC(=O)COc2ccc(Cl)cc2)CC1
InChIKey: BYRQFRXNGIXFEP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.83, ALogP 0.17, HBA 6, HBD 2, PSA 117.28, QED 0.54
Compound (SMILES): COC(=O)c1cc2oc(C)cc2n1CC(=O)Nc1cc(C)cc(C)c1
InChIKey: VWIJREHYUMVJOQ-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 340.38, ALogP 3.58, HBA 5, HBD 1, PSA 73.47, QED 0.74
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C
InChIKey: UHNAWUPVALFOEF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 2.72, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1
InChIKey: TWKBUSCHRQVYSE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.35, ALogP 2.85, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CC1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIKey: DFQRXLJWLTZSHT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.38, ALogP 2.66, HBA 6, HBD 0, PSA 77.69, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1C
InChIKey: CXHOEBIIZQLHDY-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 418.91, ALogP 3.79, HBA 7, HBD 1, PSA 78.27, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1OC
InChIKey: DHJGEFXGOAZDOM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): Cc1ccc(SC[C@H](c2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1
InChIKey: XYEVPWVPFJXMNZ-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.6, ALogP 5.02, HBA 3, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)c1ccc(-c2ccccc2)cc1
InChIKey: SXYGWNXGGMBNBT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.23, ALogP 5.91, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C(O)c1cc2ccccc2cc1Nc1ccccc1
InChIKey: UFKXMTBPAONBSH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 263.3, ALogP 4.28, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1-c1nc2ccccc2s1
InChIKey: ZCKQRYCCDCUPFX-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 422.53, ALogP 4.77, HBA 5, HBD 1, PSA 76.13, QED 0.49
Compound (SMILES): COC(=O)c1cc(C(=O)NC(C)(C)CC(C)(C)C)cc([N+](=O)[O-])c1
InChIKey: MINVBDPZFOVXOY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.39, ALogP 3.33, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): c1ccc(Cn2c(SCc3nc4ccccc4s3)nnc2-c2ccco2)cc1
InChIKey: CXJQOMGZPJXBQP-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 404.52, ALogP 5.49, HBA 7, HBD 0, PSA 56.74, QED 0.35
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(Cc4cnc(N5CCOCC5)s4)C3)ccc2c1
InChIKey: YMLRYCBUUBFLGL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.59, ALogP 4.24, HBA 7, HBD 0, PSA 54.9, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CC2SC(=O)NC2=O)cc1
InChIKey: NJMPCMBAQQCJGR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.31, ALogP 1.29, HBA 6, HBD 2, PSA 101.57, QED 0.64
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C[S+]2[O-]
InChIKey: RZZVAOLSZHVGNM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 384.5, ALogP 3.12, HBA 3, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): O=C(NC1CCC(NC(=O)C(F)(F)C(F)F)CC1)C(F)(F)C(F)F
InChIKey: RTSKRWJWWXOXOA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.24, ALogP 2.33, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Nc1c(Nc2ccccc2)c2ccccc2oc1=O
InChIKey: ULHWIGAMNYDVGS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 3.12, HBA 4, HBD 2, PSA 68.26, QED 0.69
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIKey: MOAJRRRIIYMPAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.38, ALogP 3.16, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(C(=O)c2ccco2)CC1)CC3
InChIKey: VMQQSKSVLJMUFW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.49, ALogP 2.41, HBA 4, HBD 1, PSA 72.79, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2CCC(C(F)(F)F)n3nccc32)on1
InChIKey: VDQLEBLHPLOENV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.24, ALogP 2.33, HBA 5, HBD 0, PSA 64.16, QED 0.81
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2Cc1ccccc1
InChIKey: AZINVVYTHGAJCE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.49, ALogP 0.9, HBA 8, HBD 1, PSA 85.15, QED 0.62
Compound (SMILES): C=C1C2(C(=O)NCc3ccco3)CCC(C2)C1(C)C
InChIKey: GBUMTCKNBACGGE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.35, ALogP 3.28, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): Clc1ccc(-c2nnc3n2CCCCS3)cc1
InChIKey: BDRPVZSUFJNESZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.77, ALogP 3.48, HBA 4, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): CCC(Sc1nc2nnc(C)c-2c(N)n1-c1ccc(C)c(Cl)c1)C(=O)N1CCOCC1
InChIKey: MSXFMPMLWAGGAO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.99, ALogP 3.35, HBA 8, HBD 1, PSA 99.16, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1
InChIKey: PBCPHFZLJSKNMM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.46, ALogP 3.38, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): O=C1C=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)CCC1
InChIKey: RQBNHIDKKLLRPT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.16, ALogP 3.75, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCO.CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N.O
InChIKey: NBAOBMVAGVSTFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.42, ALogP 0.97, HBA 6, HBD 1, PSA 103.87, QED 0.71
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccccc1
InChIKey: VQQGOXHLQOBMRC-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 232.33, ALogP 2.5, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCn1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: OVURGPPWEUPNBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.41, ALogP 4.32, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: WOKQFWXMZVKSIJ-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 357.38, ALogP 1.75, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1ccccc1
InChIKey: XEJRTMXEFCEHRW-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 340.45, ALogP 3.71, HBA 4, HBD 0, PSA 49.74, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(/C=[N+](\[O-])[C@@H]2CCCC[C@@H]2/[N+]([O-])=C/c2ccc([N+](=O)[O-])o2)o1
InChIKey: OJDFVZQCZCZWQF-ANISEGJQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.32, ALogP 2.56, HBA 8, HBD 0, PSA 164.7, QED 0.24
Compound (SMILES): N#C/C(=C(/O)c1ccc([N+](=O)[O-])s1)c1nc2ccccc2[nH]1
InChIKey: PZZBYJZORPVGRS-JYRVWZFOSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 312.31, ALogP 3.48, HBA 6, HBD 2, PSA 115.84, QED 0.33
Compound (SMILES): CC(O)CNCCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: ILQSJANCPKLVSB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.36, ALogP 2.83, HBA 4, HBD 2, PSA 50.72, QED 0.73
Compound (SMILES): OCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: LFXGGWQGSIEWLR-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 308.34, ALogP 2.8, HBA 5, HBD 1, PSA 56.51, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JPKAWBDBJNVLMW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.76, ALogP 2.47, HBA 5, HBD 1, PSA 77.52, QED 0.82
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(NCCO)n3n2)cc1
InChIKey: BXVYSVNNCZSPAS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.35, ALogP 2.12, HBA 6, HBD 2, PSA 71.68, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: QNQSWBZUNBNCAT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.38, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)cc1
InChIKey: YNNILDKENNDLTI-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 448.55, ALogP 4.83, HBA 7, HBD 1, PSA 82.18, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1OC
InChIKey: QGXXUOSMTSEHNS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.55, ALogP 3.36, HBA 10, HBD 2, PSA 128.47, QED 0.34
Compound (SMILES): CCC(C)C(=O)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1
InChIKey: DBEFONQGRSUFQO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.41, ALogP 3.37, HBA 5, HBD 0, PSA 65.13, QED 0.43
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
InChIKey: XVFXCHDTXGLVPB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.4, ALogP 3.69, HBA 4, HBD 0, PSA 70.82, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIKey: YZIQXXMFXXAEKO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.31, ALogP 3.09, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): COC(=O)N(NC(=O)C(O)(CCC(C)C)CCC(C)C)c1ccccc1
InChIKey: LOCUEUJSKINSHH-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 35870 nM (pChEMBL 4.445000171661377)
Descriptors: MW 364.49, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OCc3ccc(C)cc3)cc2O)cc1OC
InChIKey: SHWMPMFIMLFNSG-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 457.53, ALogP 5.31, HBA 7, HBD 2, PSA 99.72, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)NCCC1=CCCCC1
InChIKey: WYKBPTOWQYEEIX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.5, ALogP 3.14, HBA 4, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VVDKOQHMNUSHDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.94, ALogP 4.18, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): Clc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: HFKZYMPEMMAFOG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.69, ALogP 4.06, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc(F)cc2)nc1Sc1ccc(F)cc1
InChIKey: GDFIXHAFCCWZFC-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 324.36, ALogP 5.05, HBA 3, HBD 0, PSA 36.68, QED 0.68