lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Br)cc(C)c1NC(=S)NC(=O)CC(C)C
InChIKey: XUJGVNYVNYBTFU-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 343.29, ALogP 3.93, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCOC(=O)Cn1c(=O)n(C2CCCCC2)c2nc(-c3ccccc3Cl)nc(C(N)=O)c21
InChIKey: VBFOTEWTMOETMO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.92, ALogP 3.08, HBA 8, HBD 1, PSA 122.1, QED 0.57
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5cccc(Oc6ccccc6)c5)C(=O)[C@H]4CC[C@H]23)cc1
InChIKey: WGIHSHKOZSXZBI-PVWFXYQYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 599.64, ALogP 4.03, HBA 9, HBD 3, PSA 146.99, QED 0.27
Compound (SMILES): Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cccc2c(Cl)cccc12
InChIKey: HTAZDBMNNWLPEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.87, ALogP 5.93, HBA 4, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): CC(Oc1ccccc1)C(=O)NNC(=O)c1ccccn1
InChIKey: VBWUYAMDLKHAMK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.3, ALogP 1.31, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1cc(-c2noc(-c3nnn(-c4ccc(Cl)cc4)c3C)n2)cc(OC)c1OC
InChIKey: ZRCIDTOSNHXDIM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.85, ALogP 3.97, HBA 9, HBD 0, PSA 97.32, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(C(S)=NCc2ccco2)CC1
InChIKey: HCNSOSDRXQSHPF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.47, ALogP 2.21, HBA 4, HBD 1, PSA 66.12, QED 0.5
Compound (SMILES): Cc1c(NC(=O)C(C)Oc2cccc(F)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: APRKWQVSHITOIN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.4, ALogP 3.03, HBA 5, HBD 1, PSA 65.26, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(CN(C)CCc2ccc(OC)c(OC)c2)cc1
InChIKey: ITNUOBZVVCQYIR-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 356.51, ALogP 4.22, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2sccc2-c2ccccc2)c1
InChIKey: MYPQRDTUJMBLMW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 3.92, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)COc4ccccc4)ccc32)cc1
InChIKey: OLEQCNOJJJGQKW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.47, ALogP 5.13, HBA 6, HBD 0, PSA 66.76, QED 0.23
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1ccncc1
InChIKey: IAMGCACNTGZQSJ-QINSGFPZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.5, ALogP 2.13, HBA 6, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: DCJLZAZNNSUJDE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5290 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 516.43, ALogP 6.96, HBA 5, HBD 1, PSA 64.74, QED 0.27
Compound (SMILES): C/C(Cl)=C/Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ONEBECCDGXKVCI-YVMONPNESA-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 328.83, ALogP 2.07, HBA 6, HBD 1, PSA 72.68, QED 0.87
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: NYUKRSVZHHZCOC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.82, ALogP 4.55, HBA 5, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): O=C(c1cc(Cl)ccc1OCc1ccccc1)N1CCOCC1
InChIKey: XQURBRXMUCTGMH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.8, ALogP 3.39, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(O)c2)no1
InChIKey: JBXUHOSIYZMGQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.4, ALogP 3.53, HBA 7, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1OC
InChIKey: RXHPEMURFPFCSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.87, ALogP 3.83, HBA 7, HBD 1, PSA 77.75, QED 0.54
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ncc([N+](=O)[O-])s2)o1
InChIKey: AXGZEJAPZLZJRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.25, ALogP 1.91, HBA 7, HBD 1, PSA 111.16, QED 0.67
Compound (SMILES): COc1ccc2nc(N(Cc3ccccc3)C(=O)CCNC(C)=O)sc2c1
InChIKey: AMZHQXZCZLZGIL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 383.47, ALogP 3.36, HBA 5, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(=O)NCc2ccccc2)n(C)c1=O
InChIKey: UVFDHSWWOYQECM-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 432.48, ALogP 1.36, HBA 8, HBD 2, PSA 102.95, QED 0.46
Compound (SMILES): [Br-].c1ccc(N2CC[N+]3(CCCC3)CC2)nc1
InChIKey: MZVXUPJIQIQYTI-UHFFFAOYSA-M
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 218.32, ALogP 1.51, HBA 2, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): COc1ccc(C2CC(=O)c3c([nH]c(C(=O)OCCOc4ccccc4)c3C)C2)cc1OC
InChIKey: SEDQVDZKCTZKHU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.5, ALogP 4.49, HBA 6, HBD 1, PSA 86.85, QED 0.4
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCc3ccccc3F)CC2)c2ccccc2O1
InChIKey: AXHGFOJJDZLYFA-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 425.5, ALogP 3.95, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CCN(CC)c1cc2nc(C)n(Cc3ccccc3)c(=O)c2cc1NC(=O)C1CC1
InChIKey: QOVRQAMYQMLYIS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.51, ALogP 3.95, HBA 5, HBD 1, PSA 67.23, QED 0.65
Compound (SMILES): O=C(CC1CCCC1)Nc1ccc(Br)cc1
InChIKey: IKCPOUKIMZNBBV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.18, ALogP 3.97, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CCOc1ccc2ccccc2c1CNCCc1ccc(S(N)(=O)=O)cc1.Cl
InChIKey: NEZDRIAIHBEFBV-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 384.5, ALogP 3.22, HBA 4, HBD 2, PSA 81.42, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(c2c(N3CCCC(C(=O)OCC)C3)c(=O)c2=O)CC1
InChIKey: JQFRLHVTRCWMNQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.45, ALogP 0.84, HBA 8, HBD 0, PSA 93.22, QED 0.52
Compound (SMILES): CCCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O
InChIKey: ZVQSCNBRYZYGMI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 316.43, ALogP 3.48, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: XONKGQCUNUTJQV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.47, ALogP 3.74, HBA 6, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): Clc1ccccc1-c1nnc2sc(C3COc4ccccc4O3)nn12
InChIKey: JHVUYFNWINYVQC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.82, ALogP 4.02, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)CN2C(=O)CCn3nc(-c4ccccc4)cc32)cc1
InChIKey: VJEGUYVPIUPGKW-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 374.44, ALogP 2.91, HBA 4, HBD 1, PSA 67.23, QED 0.75
Compound (SMILES): CCc1nn2c(=O)cc(COC(=O)c3ccccc3)nc2s1
InChIKey: AAIMRRHAHMHNOP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.35, ALogP 2.07, HBA 7, HBD 0, PSA 73.56, QED 0.69
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: XDYQUAWYYAKVTD-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 340.38, ALogP 3.8, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): CC1CCCCN1CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: MBRVFEZXPLEQAB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.49, ALogP 2.63, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: UIFGSJGZSYNKHG-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 454.55, ALogP 2.02, HBA 7, HBD 0, PSA 65.04, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1
InChIKey: FFCMCWSWEYCDNZ-SVBPBHIXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 510.06, ALogP 6.66, HBA 3, HBD 1, PSA 74.68, QED 0.4
Compound (SMILES): O=C(NC1CCCCCC1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: JMORWYMLHJSFMP-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 307.26, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: WIHADWRSIOVNMX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.44, ALogP 4.95, HBA 7, HBD 0, PSA 83.04, QED 0.36
Compound (SMILES): O=C(CSC1=NCCS1)Nc1ccccc1F
InChIKey: WGXBAZPADBNZCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.35, ALogP 2.6, HBA 4, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)N3CCc4ccccc4C3)c2N)c1
InChIKey: KTSBFBRWICCOBD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.39, ALogP 2.36, HBA 5, HBD 1, PSA 77.04, QED 0.78
Compound (SMILES): NC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: OFRXFTOKCXWWQA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.39, ALogP 1.55, HBA 5, HBD 2, PSA 110.96, QED 0.83
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(C)cc2)n(C)c1=O
InChIKey: XIXULQCZEQCDPZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.46, ALogP 1.7, HBA 9, HBD 0, PSA 91.36, QED 0.61
Compound (SMILES): COc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: OADMBJNEWPMECL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 224.26, ALogP 3.01, HBA 3, HBD 0, PSA 26.53, QED 0.67
Compound (SMILES): COC(=O)c1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1
InChIKey: ZEMBNEBOOLKFAL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6101 nM (pChEMBL 5.210000038146973)
Descriptors: MW 334.34, ALogP 3.16, HBA 7, HBD 0, PSA 78.61, QED 0.54
Compound (SMILES): CCCSc1nc(=O)c2c(n1C)NC(=O)CC2c1cccc(F)c1F
InChIKey: MWABTLPADKJSJW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.41, ALogP 3.03, HBA 5, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)C(C)Oc2ccccc2)C[S+]([O-])C3)cc1
InChIKey: AIPWHTPKIHUETD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.48, ALogP 3.05, HBA 6, HBD 1, PSA 88.44, QED 0.63
Compound (SMILES): Cc1ccc(OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIKey: VVSPTPJCLSOCOP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.35, ALogP 2.96, HBA 6, HBD 0, PSA 81.91, QED 0.37
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: ZLXLBEGCNCQLHE-HFZDXXHNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.51, ALogP 3.47, HBA 6, HBD 2, PSA 89.79, QED 0.53
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3cccc(C(C)=O)c3)cc2c1
InChIKey: HPADGYGMCBQWDN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.33, ALogP 3.26, HBA 5, HBD 1, PSA 85.61, QED 0.58
Compound (SMILES): CCCC(=O)Nc1nn(C)c2nc3ccc(C)cc3cc12
InChIKey: IIVIFQQHWKEYLG-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 282.35, ALogP 3.17, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCc2ccco2)cc1
InChIKey: BHMUURWOAGYMQK-LDADJPATSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.37, ALogP 2.97, HBA 5, HBD 2, PSA 93.71, QED 0.63
Compound (SMILES): N#Cc1nc(COc2ccc(Br)cc2)oc1NCCCn1ccnc1
InChIKey: JJKGOYARSNYAIG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.25, ALogP 3.59, HBA 7, HBD 1, PSA 88.9, QED 0.58
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(CC3CCCO3)c2)c1
InChIKey: ZVTAYUCZPGRYDT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.36, ALogP 2.14, HBA 6, HBD 1, PSA 92.32, QED 0.86
Compound (SMILES): CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1
InChIKey: RJIASHCKUJGXHD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.54, ALogP 2.93, HBA 10, HBD 1, PSA 120.48, QED 0.3
Compound (SMILES): COCC(=O)N(C)c1nnc(-c2ccccn2)s1
InChIKey: HKWIHROBVWKWMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.31, ALogP 1.21, HBA 6, HBD 0, PSA 68.21, QED 0.83
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QVGAGMJUDHOGFI-RZLLJLAESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 4.73, HBA 6, HBD 0, PSA 84.74, QED 0.29
Compound (SMILES): COC(=O)c1[nH]c2c(c1C)C(=O)CCC2
InChIKey: UGRFBEZYEGDLPV-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 207.23, ALogP 1.63, HBA 3, HBD 1, PSA 59.16, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nccn2-c2cccc(C)c2C)cc1
InChIKey: RJUNGGGZMONRCK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.5, ALogP 4.62, HBA 5, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): CC(C)CN1C(=O)c2ccc(C(=O)Nc3cnc(O)nc3O)cc2C1=O
InChIKey: XMHCSPDLTBNJFK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.34, ALogP 1.39, HBA 7, HBD 3, PSA 132.72, QED 0.71
Compound (SMILES): O=c1c(Cl)c(Nc2cccc(Cl)c2)cnn1-c1nc2ccccc2s1
InChIKey: ZPAQVLXAJFIGMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.27, ALogP 4.89, HBA 6, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCC(C)[C@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIKey: KRACPILRQKWXJU-HQVZTVAUSA-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 357.43, ALogP 0.72, HBA 5, HBD 3, PSA 127.59, QED 0.62
Compound (SMILES): O=C1CCCC(=O)C1=Cc1c[nH]c2ccccc12
InChIKey: FHZSANGAJBLBIP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 239.27, ALogP 2.87, HBA 2, HBD 1, PSA 49.93, QED 0.61
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)c1
InChIKey: LVLRTONXPJCRNE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.39, ALogP 4.29, HBA 5, HBD 1, PSA 97.38, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(c3ccc(N4C(=O)CCC4=O)cc3[N+](=O)[O-])CC2)c1
InChIKey: OGKUDTSWRRZUGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.43, ALogP 2.58, HBA 7, HBD 0, PSA 96.23, QED 0.42
Compound (SMILES): COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc1C(=O)O
InChIKey: YHORJBTYQXARLE-DHDCSXOGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.37, ALogP 3.56, HBA 4, HBD 2, PSA 99.42, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCc1ccccc1[N+](=O)[O-]
InChIKey: UCMHYRMMWUXXTF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.25, ALogP 2.32, HBA 5, HBD 0, PSA 89.75, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2)cc1C
InChIKey: ATOHBNFBJYMXJG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.37, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(S)=Nc3cc(C)cc(C)c3)oc12
InChIKey: OQZDZEQCHGFKHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.66, ALogP 5.76, HBA 5, HBD 1, PSA 50.44, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1C
InChIKey: KLTXDFMSUAOPBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.43, ALogP 2.22, HBA 5, HBD 0, PSA 80.75, QED 0.34
Compound (SMILES): COC(=O)c1c(-c2ccc(Cl)cc2)noc1N1CCN(c2cc(C)ccc2C)CC1
InChIKey: OYRGJUPILPGJQJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.92, ALogP 4.73, HBA 6, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): C=C(C)CN=C(S)N1CCNC(=O)C1CC(=O)OC
InChIKey: ABZFWUBDMKJUQI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 285.37, ALogP 0.21, HBA 4, HBD 2, PSA 71, QED 0.25
Compound (SMILES): CCC1(c2cccc(Cl)c2)NC(=O)N(Cc2cc(C(=O)OC)c(C)o2)C1=O
InChIKey: IWBLAHNXUDCEBY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.82, ALogP 3.39, HBA 5, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(Br)o1
InChIKey: HQQJPMDLXCJWKU-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 369.65, ALogP 4.55, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): CO/N=C1/c2cc(OC)ccc2O[C@@H](c2cccc(OC)c2)[C@H]1O
InChIKey: JQDQZFPBJPNIQS-MHXWJNKCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.35, ALogP 2.55, HBA 6, HBD 1, PSA 69.51, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(C(N)=O)cc3)c3ccccc3n2)cc1OC
InChIKey: YGHCHDFPFNGDCI-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 427.46, ALogP 4.27, HBA 5, HBD 2, PSA 103.54, QED 0.48
Compound (SMILES): O=C(NCC(c1ccco1)S(=O)(=O)c1cccs1)c1c(F)cccc1F
InChIKey: HTIJKJMQZDEEFC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.42, ALogP 3.56, HBA 5, HBD 1, PSA 76.38, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCC(=O)N2C(C)C)CC1
InChIKey: SKOJIRMOLGBWTP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.38, ALogP 0.69, HBA 4, HBD 0, PSA 70.16, QED 0.77
Compound (SMILES): CCN(CC)Cc1c[nH]c2c(C(=O)OC)cccc12
InChIKey: WPAWKMGBMKMQMX-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 260.34, ALogP 2.8, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): Cc1ccccc1N1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1
InChIKey: BTNBHNFXEYHJRL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.54, ALogP 2.22, HBA 6, HBD 1, PSA 68.78, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1
InChIKey: QCAVIYAPWRNYAK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.57, ALogP 4.25, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: JBSYCQXBVSWPOP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.22, ALogP 3.83, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1
InChIKey: HCOVSUWQMKZWAW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.44, ALogP 5.95, HBA 4, HBD 0, PSA 55.5, QED 0.43
Compound (SMILES): Cl.c1ccc(-c2nc(NCCCn3ccnc3)c3oc4ccccc4c3n2)cc1
InChIKey: QYBNVXGVMFXIPK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.43, ALogP 4.74, HBA 6, HBD 1, PSA 68.77, QED 0.44
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCC1=CCCCC1
InChIKey: IHHUGWSVMCZUDS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn(CCC(N)=O)c(=O)c3ccccc23)cc1
InChIKey: FRZLJIPGWFTJKB-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 307.35, ALogP 2.25, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc[n+](CC(=O)c2ccc(OC)cc2)c1.[Br-]
InChIKey: QMYJERYTHLESCO-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.33, ALogP 2.04, HBA 4, HBD 0, PSA 56.48, QED 0.47
Compound (SMILES): CCOC(=O)c1ccccc1N1C(=O)CSC1=S
InChIKey: MKEULIIWVMWLQE-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 281.36, ALogP 2.23, HBA 5, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)C1C
InChIKey: AXMSAWKRPLZNDI-CCEZHUSRSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 470.59, ALogP 4.2, HBA 5, HBD 2, PSA 101.57, QED 0.56