lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIKey: BHYVNMFOXJCMMI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 440.54, ALogP 2.68, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1
InChIKey: SDGXCWVWRXLJOO-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 340.47, ALogP 3.92, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CC(=O)NCc1ccc(Cl)cc1
InChIKey: BWUWGJXUWYKXLF-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 339.89, ALogP 3.11, HBA 3, HBD 2, PSA 44.7, QED 0.83
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nc(CC)n2c(cc3sccc32)c1=O
InChIKey: OUZMRCDWRROYRV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.47, ALogP 3.47, HBA 6, HBD 1, PSA 68.4, QED 0.58
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NC1CCCC1
InChIKey: HYDICXCSGPQKDP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.31, ALogP 2.32, HBA 3, HBD 1, PSA 46.4, QED 0.88
Compound (SMILES): CC(C)=NOC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FLCIETSVEMHMGX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.3, ALogP 3.91, HBA 3, HBD 0, PSA 38.66, QED 0.47
Compound (SMILES): COc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1
InChIKey: LMKVCTSTEZHCDR-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  1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 369.47, ALogP 4.13, HBA 6, HBD 2, PSA 55.29, QED 0.68
Compound (SMILES): O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1-c1ccc(Br)cc1
InChIKey: VTLLOQBQYXMEHK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.4, ALogP 4.51, HBA 8, HBD 0, PSA 69.26, QED 0.27
Compound (SMILES): CC1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)CC1
InChIKey: JSILQDBNWFDCJY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.55, ALogP 4.22, HBA 5, HBD 1, PSA 70.99, QED 0.39
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(S)=NC(C)C)cc12
InChIKey: AUUJHYBGUQEKAX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.49, HBA 4, HBD 2, PSA 49.75, QED 0.51
Compound (SMILES): O=C(Cc1nnc(O)c2ccccc12)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: VCKZHBMNZLXROY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.47, ALogP 3.5, HBA 7, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(C)o1)N(C(=O)c1csnn1)c1cccc(F)c1
InChIKey: BBTHCSBXBWJJMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.51, ALogP 4.27, HBA 6, HBD 1, PSA 88.33, QED 0.6
Compound (SMILES): CC(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
InChIKey: JQPDCKOQOOQUSC-FJXKBIBVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.25, ALogP 0.41, HBA 3, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1
InChIKey: XHKPRPYZXAWAGM-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 310.28, ALogP 2.96, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): COc1cccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1OC
InChIKey: OXMBIOZMBUTDGM-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 489.53, ALogP 3.09, HBA 8, HBD 1, PSA 111.72, QED 0.36
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIKey: QLWJSHDGSWFZHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.34, ALogP 2.22, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): Cc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCOC(C)(C)C2
InChIKey: OAXUVCDCBSSZIU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.53, ALogP 4.94, HBA 3, HBD 1, PSA 36.86, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3c(c(-c4ccco4)c2C#N)CCCC3)c1
InChIKey: LNURYMHIAKSIKY-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 419.51, ALogP 4.83, HBA 6, HBD 1, PSA 88.15, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2ccc(C(F)(F)F)cn2)cc1
InChIKey: XACGETYKXIFOAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.41, ALogP 3.97, HBA 4, HBD 0, PSA 47.03, QED 0.76
Compound (SMILES): Cc1nnsc1NC(=O)OCC(C)C
InChIKey: XPCMWGLXXBNAAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.28, ALogP 2.05, HBA 5, HBD 1, PSA 64.11, QED 0.84
Compound (SMILES): N#CCc1ccc(C(=O)c2ccccc2)s1
InChIKey: SHIYRKUDCJWDQI-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 227.29, ALogP 3.05, HBA 3, HBD 0, PSA 40.86, QED 0.76
Compound (SMILES): Cc1c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc2c3c(c(=O)oc12)CCC3
InChIKey: HQIBXJYVNKFCBC-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 405.33, ALogP 5.31, HBA 5, HBD 0, PSA 82.58, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)CC(C)(C)C)c1nc2ccccc2[nH]1
InChIKey: BRRFSGRWTTWDNX-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.47, ALogP 3.91, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(OC)cc2[N+](=O)[O-])c1
InChIKey: XRBVHISOKYLYFV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.92, ALogP 3.3, HBA 7, HBD 1, PSA 128.08, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)cc1
InChIKey: BGFMLJRYKZBRRQ-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 318.42, ALogP 4.96, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)COCC(=O)O
InChIKey: DVLCABOKAVCKAQ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  18659 nM (pChEMBL 4.729000091552734)
Descriptors: MW 383.81, ALogP 2.89, HBA 6, HBD 2, PSA 101.93, QED 0.71
Compound (SMILES): CCn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21
InChIKey: XBEVAELZLHWWMI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.8, ALogP 3.32, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): COc1ccccc1CP(=O)(c1ccccc1)c1ccccc1
InChIKey: SYVRWGWYCOELHU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.34, ALogP 4.21, HBA 2, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1
InChIKey: FKYXBRDRSAONTC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.48, ALogP 4.13, HBA 5, HBD 1, PSA 84.67, QED 0.62
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(C2CCCCC2)CC1
InChIKey: WPCVWCFDQSXVHL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.59, ALogP 2.79, HBA 6, HBD 1, PSA 78.41, QED 0.68
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)Nc3ccccc3F)sc2=S)cc1C
InChIKey: VNEBZIGPFRXJHY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.48, ALogP 4.86, HBA 5, HBD 2, PSA 60.05, QED 0.64
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1O
InChIKey: KZNQGSYITKTACO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.42, ALogP 3.53, HBA 6, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C
InChIKey: CVUHEQJHYJOJLW-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 354.41, ALogP 2.45, HBA 5, HBD 1, PSA 77.4, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3)on2)cc1
InChIKey: HCYLZHBANDABEY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.47, ALogP 5.97, HBA 6, HBD 1, PSA 94.57, QED 0.31
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCO2
InChIKey: KLWXISVLMWVFMA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 579.65, ALogP 5.57, HBA 7, HBD 1, PSA 99.22, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccccc1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIKey: XUEJLVAMACFDKR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.91, ALogP 4.88, HBA 6, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): COc1ccc(-n2cnc3cc(C(=O)NCCC4=CCCCC4)ccc32)cc1
InChIKey: VYQFCEVJWJWGFA-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 375.47, ALogP 4.65, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): CN(C)CCCSc1ccccc1NC(=O)/C=C\c1ccccc1
InChIKey: RSUVYMGADVXGOU-YPKPFQOOSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.49, ALogP 4.38, HBA 3, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NCc2ccccc2)cc1Br
InChIKey: MYPXIAZQOJNYND-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 304.19, ALogP 3.69, HBA 1, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)OC)C(=O)C(C)(C)O2
InChIKey: KCUXFUHVZRVEHG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.43, ALogP 2.28, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)C1
InChIKey: UFHWOVCVCKOHGI-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 364.27, ALogP 4.02, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)C1CC(=O)O
InChIKey: KCNWFVYGIUJEMC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.22, ALogP 0.04, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(Cl)s1
InChIKey: IBHMZLPZYKPFAF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.78, ALogP 3.5, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCc1ccc2nc(O)c(CN(CC3CCCO3)C(S)=NCc3ccco3)cc2c1
InChIKey: RMGDWHKIXIDZQN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.55, ALogP 4.56, HBA 5, HBD 2, PSA 71.09, QED 0.33
Compound (SMILES): Cc1cccc2c(N=O)c(O)[nH]c12
InChIKey: UXIBRJCCFJQRKX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 176.18, ALogP 2.58, HBA 3, HBD 2, PSA 65.45, QED 0.66
Compound (SMILES): N#CC1=C(N)Oc2c(sc3ccccc23)C1c1ccco1
InChIKey: SDVGEZOOECNJRR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 294.34, ALogP 3.71, HBA 5, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): Clc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIKey: KYJKVEKGYYNFHT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.79, ALogP 3.67, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CN(C)CCCOC(=O)c1ccccc1
InChIKey: HYFRSDYVPRIFOE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 207.27, ALogP 1.8, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Oc1cnc2ccccc2c1CN1CCOCC1
InChIKey: VBAXUMQUBLRYRQ-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 244.29, ALogP 1.77, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): Cc1ccc(N(C)C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1
InChIKey: BLWIIZROXYXNPS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.89, ALogP 2.81, HBA 5, HBD 1, PSA 92.78, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(SC(C)C(=O)N3CCOCC3)nc2c1
InChIKey: XJLZWSMDGMAFEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.4, ALogP 2.21, HBA 4, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): COc1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: MCWPJMNQELOKHN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CCc1cc2c(=O)n(-c3ccc(Br)cc3)cnc2s1
InChIKey: OMCWOAKHIAGEQH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.23, ALogP 3.77, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CCn2cccc2)cc1F
InChIKey: RTCFUKYYSXQWPJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.28, ALogP 2.96, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccco1
InChIKey: CRIQXMQVALIULC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.5, ALogP 2.24, HBA 9, HBD 1, PSA 94.95, QED 0.47
Compound (SMILES): COc1cccc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c12
InChIKey: RSDCCDQDEKHOBB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.34, ALogP 3.75, HBA 4, HBD 0, PSA 52.33, QED 0.39
Compound (SMILES): Cc1cc(NCCCN(C)C)n2c(nc3ccccc32)c1C#N
InChIKey: MZGDYPYPJYRXIN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.4, ALogP 3.03, HBA 5, HBD 1, PSA 56.36, QED 0.74
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)cc1
InChIKey: HVSBWMJJXQWWFF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.56, ALogP 3.51, HBA 8, HBD 1, PSA 101.49, QED 0.31
Compound (SMILES): Cn1c(COc2ccc3ccccc3c2)nnc1SCC(N)=O
InChIKey: XDSMJXYIZYUPEC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.4, ALogP 2.12, HBA 6, HBD 1, PSA 83.03, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2CC)cc1
InChIKey: IFTVCUXSPYBVMF-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 470.55, ALogP 3.79, HBA 9, HBD 1, PSA 104.57, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)CCC(=O)c2cccs2)cc1
InChIKey: BIWXFFYOKCCAEU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.38, ALogP 3.34, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)C3CCCC3)C2)cc1C
InChIKey: DGFIBNXWOXGZGH-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 = 4782 nM (pChEMBL 5.320000171661377)
Descriptors: MW 300.45, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN1[C@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-PCCBWWKXSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C
InChIKey: ZGRNSGLNFMNIKN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.48, ALogP 3.27, HBA 7, HBD 1, PSA 100.98, QED 0.59
Compound (SMILES): CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@@H]1OC(=O)NCc1ccccc1)[C@@H]23
InChIKey: MPTINIVPLHSKDQ-KKKDIUQISA-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 370.49, ALogP 3.73, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCCc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1CC.[I-]
InChIKey: PZNLCHCYMJUIKQ-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 345.51, ALogP 3.61, HBA 3, HBD 1, PSA 38.27, QED 0.74
Compound (SMILES): COc1ccc(NC(S)=Nc2cc(C)[nH]n2)cc1Cl
InChIKey: XPLLGTMZNPWAAT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.78, ALogP 3.41, HBA 3, HBD 3, PSA 62.3, QED 0.46
Compound (SMILES): CNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: FNTSHBHJZQRXCT-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 281.27, ALogP 2.2, HBA 4, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): COC(=O)c1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)o1
InChIKey: ITJDFLFTFHNKGA-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 443.53, ALogP 3.31, HBA 9, HBD 0, PSA 97.82, QED 0.51
Compound (SMILES): CC(Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1)C(=O)NN
InChIKey: SPFDZMHEZXVGTG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.37, ALogP 1.96, HBA 6, HBD 2, PSA 103.02, QED 0.42
Compound (SMILES): Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccc(F)cc1
InChIKey: INCCULVWLNNSJM-ZSOIEALJSA-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 315.37, ALogP 3.16, HBA 4, HBD 1, PSA 60.38, QED 0.87
Compound (SMILES): C#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIKey: GNTUSPJOWIULPK-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.47, ALogP 4.62, HBA 0, HBD 0, PSA 0, QED 0.27
Compound (SMILES): CCCCn1c(SCn2nnc3ccccc3c2=O)nc2cc(S(N)(=O)=O)ccc21
InChIKey: UDELBTXIKBYEGJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.54, ALogP 2.34, HBA 9, HBD 1, PSA 125.76, QED 0.43
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(SC)cc3)s2)cc1.[Cl-]
InChIKey: NBLFNUVOSPGJAE-UHFFFAOYSA-M
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 23063.76 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.58, ALogP 6.11, HBA 4, HBD 1, PSA 28.8, QED 0.31
Compound (SMILES): COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: JAUDXUKDOCZJHX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.81, ALogP 2.7, HBA 6, HBD 1, PSA 90.93, QED 0.82
Compound (SMILES): O=C(Nc1nccs1)c1cc2c(s1)CCCCC2
InChIKey: HVPYIGDBJPWPPA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.4, ALogP 3.73, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1
InChIKey: PWCNTJKUTANGAU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.51, ALogP 2.46, HBA 5, HBD 2, PSA 104.39, QED 0.77
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c1
InChIKey: QMWXRECAIPGTKM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 434.5, ALogP 2.81, HBA 9, HBD 2, PSA 115.58, QED 0.39
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C
InChIKey: OSUMPPQCYQOAGL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 482.59, ALogP 4.78, HBA 9, HBD 1, PSA 99.25, QED 0.28
Compound (SMILES): COc1cccc2c(=O)cc(C)n(CC(=O)Nc3cccc(C)c3)c12
InChIKey: VBIMBIPMGOGVJV-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 336.39, ALogP 3.27, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/C=C1\NC(=S)NC1=O
InChIKey: UFKNVXBWMBITCM-XFFZJAGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.34, ALogP 0.91, HBA 4, HBD 2, PSA 73.8, QED 0.63
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: RIIUAXNHJHXRTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.64, ALogP 3.01, HBA 5, HBD 1, PSA 72.96, QED 0.67
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc2ccccc2c(=O)s1
InChIKey: KJQLEEQCBCIIHS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 297.34, ALogP 3.22, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): C(=C\c1ccnc2nc(SC/C=C/c3ccccc3)nn12)\c1ccccc1
InChIKey: KFLLCMHCSPCOIK-QSYVVUFSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 5.1, HBA 5, HBD 0, PSA 43.08, QED 0.44
Compound (SMILES): CN(C(=O)CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)c1ccccc1
InChIKey: IHJYHQPRQHRJIJ-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 461.61, ALogP 5.62, HBA 5, HBD 1, PSA 62.3, QED 0.35