lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1C
InChIKey: CAHIELNGIQRKIB-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 338.36, ALogP 2.89, HBA 4, HBD 2, PSA 80.57, QED 0.72
Compound (SMILES): CCC(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIKey: UKDYFDCFLRPYJC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.53, ALogP 3.42, HBA 4, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CCCC[C@@H]1CN=C(S)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: DDNJBOPCKTYBIL-YMVOSSCXSA-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 320.55, ALogP 4.75, HBA 2, HBD 1, PSA 15.6, QED 0.7
Compound (SMILES): CCCCn1c(Oc2cccc(C(=O)OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PQTGJFDMVYDEPR-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.41, ALogP 1.81, HBA 9, HBD 0, PSA 97.35, QED 0.6
Compound (SMILES): CCC(OC(=O)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1cc(C)on1
InChIKey: BSWHFFXLKFKORZ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition Assay: Substrate:(MeO-Suc-Arg-Pro-Tyr-pNA), acetate salt, Peptide international, lot #906841, previously named S-2586Enzyme: Active human KLK7 (SCCE) 0.62 mg/ml in 0.3 M NaCl, 10 mM NaAc, pH 4Buffer: 10 mM NaPhospate, 0.5 M NaCl, pH 7.2150 μl of Substrate (2.5 mM) in Buffer was added to 96 wells plate (F8 Polysorp Unfra, Nunc cat. no. 469957). 10 μl of DMSO was added to the blank and control wells.10 μl of substance in DMSO was added to wells giving final concentrations of 20 μM, 10 μM, 5 μM, 2.5 μM, 1.25 μM, 0.625 μM, 0.3125 μM, and 0.15625 μM.40 μl of active KLK7 (SCCE) (diluted to 12.5 μg/ml in activity buffer) was added all wells except blank to which activity buffer was added.Immediately after addition of SCCE the plate was transferred to a Spectramax 250 Microplate Reader (Molecular Devices) and enzyme activity (V) was measured as release of pNa measuring absorbance at 405 nm in 37° C. for 15 min with reading every 30 s.The mean value V of each sample was calculated (n=2 for the substances and n=4 for the control). From the values of V the % of total activity was calculated as (Vinhibitor/Vcontrol (no inhibitor))×100.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 421.45, ALogP 3.41, HBA 6, HBD 2, PSA 110.53, QED 0.54
Compound (SMILES): CC(=O)c1cccc(CN2CCN(CC=C(C)C)C(CCO)C2)c1
InChIKey: NEOSSPVSHVYLME-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.47, ALogP 2.72, HBA 4, HBD 1, PSA 43.78, QED 0.62
Compound (SMILES): CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccccc5)ncnc4c3cc2CO1
InChIKey: LUKODZACDZNRFN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.59, ALogP 4.5, HBA 7, HBD 1, PSA 77, QED 0.36
Compound (SMILES): O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cccs1
InChIKey: FZWOPKJUQFETNY-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 314.39, ALogP 4.02, HBA 5, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2sc(SCc3ccccc3)nc2N)cc1
InChIKey: XSASMDGQXOMGLA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.49, ALogP 4.28, HBA 6, HBD 2, PSA 77.24, QED 0.63
Compound (SMILES): CCc1c(O)n(C(C)CC)c(SCc2ccccc2)nc1=O
InChIKey: CFLPVRCBZPRTAC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.44, ALogP 3.77, HBA 5, HBD 1, PSA 55.12, QED 0.65
Compound (SMILES): COc1cc(F)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: WEESSCCYGRDPCI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.54, ALogP 3.11, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)c1
InChIKey: MEPCNDMWRRCGKD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.78, ALogP 1.79, HBA 6, HBD 1, PSA 98.25, QED 0.85
Compound (SMILES): COc1ccc(CCNC(=O)CN2CCC(C)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: VRVTWUBMJKHTFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.43, ALogP 2.09, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIKey: NRZNFXVCDLOOFY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.45, ALogP 0.91, HBA 5, HBD 0, PSA 91.83, QED 0.79
Compound (SMILES): Cc1cc2nc(/C(C#N)=C\c3ccc(-c4ccccc4C(=O)O)o3)[nH]c2cc1C
InChIKey: CPVUTQMWMXHDQZ-PTNGSMBKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.41, ALogP 5.2, HBA 4, HBD 2, PSA 102.91, QED 0.47
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)Nc2ccc(OC(F)F)cc2)c1
InChIKey: AFFYVJCFBFAFQC-YADHBBJMSA-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 520.33, ALogP 6.35, HBA 5, HBD 1, PSA 66.02, QED 0.41
Compound (SMILES): CC(C)(C)c1cnnn1-c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: ZQWNLIIHVMQUSF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.41, ALogP 3.55, HBA 6, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1
InChIKey: BEWMJAHFWGNBPA-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 425.44, ALogP 1.55, HBA 7, HBD 0, PSA 100.37, QED 0.53
Compound (SMILES): O=C(NCCCl)NNC(=O)c1cc2ccccc2cc1O
InChIKey: MADFLMPILKFENR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.74, ALogP 1.73, HBA 3, HBD 4, PSA 90.46, QED 0.51
Compound (SMILES): CC(C)(C)N1C(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)CC(=O)[C@H]3CC[C@H]2C1=O
InChIKey: MTSVMLMUKIIFQW-IOJHDDLYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.36, ALogP 0.11, HBA 5, HBD 2, PSA 94.91, QED 0.62
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccc(F)cc3)c2cc1OC
InChIKey: HIUNZPUBRHOMHJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.44, ALogP 5.55, HBA 5, HBD 0, PSA 49.17, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(C)c2)cc1
InChIKey: LVBGDMNKSROQPE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.53, ALogP 3.25, HBA 5, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): CC(C)(CO)CNC(=O)CCc1nnc(CCCc2ccccc2)o1
InChIKey: RCCWZRKAIWXBEP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 345.44, ALogP 2.31, HBA 5, HBD 2, PSA 88.25, QED 0.69
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1C
InChIKey: IZTKXMAXDZYMPH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.52, ALogP 4.17, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): c1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIKey: WSTKLVLYBZVDNA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)c2oc3c(c2C)-c2[nH]ncc2CC3)cc1
InChIKey: AFXFLQMQPUHJQR-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 321.38, ALogP 3.89, HBA 3, HBD 2, PSA 70.92, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NCc1ccccc1
InChIKey: UXAYTYCYNXSVIC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.37, ALogP 2.22, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Nc1ccc2[nH]c(-c3cccnc3)nc2c1
InChIKey: PZIMYJGAHSBALP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)N1CCCc2ccccc21
InChIKey: VYMSNZUNHOTGMX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.63, ALogP 4.07, HBA 8, HBD 0, PSA 76.8, QED 0.39
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1cnc2ccccc2n1
InChIKey: CIRYNKZETYPXBZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.34, ALogP 2.6, HBA 4, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): CCOC(=O)Cn1c(C)c(Br)c(=O)c2cccc(C)c21
InChIKey: UVJJXEIBCFESAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.2, ALogP 2.94, HBA 4, HBD 0, PSA 48.3, QED 0.81
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3)cnn2c2c1CCC2
InChIKey: LEFMWIRVZAQPMC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 283.76, ALogP 3.85, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1OC
InChIKey: ADJAJCJNAXLLLS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.34, ALogP 3.5, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1
InChIKey: PLTSZHSLRYESRV-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 490.56, ALogP 3.44, HBA 7, HBD 1, PSA 102.88, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn2c1
InChIKey: GQEDPUQBANHRMP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.44, ALogP 2.33, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: VYKMQAXIWKQFHS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.7, ALogP 3.37, HBA 3, HBD 1, PSA 53.43, QED 0.85
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(OC)c2)cc1
InChIKey: QTQQFNCGFJMQGI-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 455.51, ALogP 4.59, HBA 5, HBD 2, PSA 87.68, QED 0.43
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCN2CC1
InChIKey: BIHISEZJRXTTDB-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 434.44, ALogP 4.28, HBA 6, HBD 1, PSA 78.25, QED 0.71
Compound (SMILES): COc1ccccc1CNC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1OC
InChIKey: MXUCCWUFRKNKBK-LFIBNONCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.42, ALogP 2.94, HBA 6, HBD 1, PSA 89.81, QED 0.56
Compound (SMILES): O=c1c2c3c(sc2n2c(S)nnc2n1-c1ccccc1)CCC3
InChIKey: LZMNQWFQJIMVDM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 2.87, HBA 7, HBD 1, PSA 52.19, QED 0.54
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1
InChIKey: QMYRBJINBRTZQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 16860 nM (pChEMBL 4.769999980926514)
Descriptors: MW 433.96, ALogP 2.93, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)O
InChIKey: WKFMVHDIGGPGSE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.44, ALogP 4.53, HBA 5, HBD 1, PSA 73.98, QED 0.68
Compound (SMILES): CCN1CCN(c2ncc(C(=O)Nc3c(F)cc(F)cc3Br)c3ccccc23)CC1
InChIKey: UQLXYFJZNJEABU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.34, ALogP 4.67, HBA 4, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccncc2)cc1
InChIKey: DLHRYBIMJOYTAY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 256.31, ALogP 2.66, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): Br.Cc1ccc(C)c(C2=CSC3=NCCN23)c1
InChIKey: KQVOIHSXOQFPDN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 230.34, ALogP 3.02, HBA 3, HBD 0, PSA 15.6, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: NEDRSTUHKIWSCK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.95, ALogP 5.28, HBA 5, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc32)n1.Cl
InChIKey: FYBYJAHLAVBQCN-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 319.41, ALogP 3.67, HBA 4, HBD 1, PSA 42.98, QED 0.62
Compound (SMILES): OCc1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: XWVPUSOVJTUCFI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 251.29, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4C)sc3c2)cc1
InChIKey: XLTHQYQIEAGVPP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.64, ALogP 5.97, HBA 6, HBD 2, PSA 80.32, QED 0.3
Compound (SMILES): CC(C(=O)c1ccc(Br)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1
InChIKey: BBRDFJMWTKZYHB-UHFFFAOYSA-O
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 410.29, ALogP 4.43, HBA 2, HBD 1, PSA 50.05, QED 0.5
Compound (SMILES): CCOC(=O)c1c(N)nn(C(=O)c2ccccc2F)c1-c1ccc(OC)cc1
InChIKey: YGOPCRPISCIRDB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.38, ALogP 3.15, HBA 7, HBD 1, PSA 96.44, QED 0.68
Compound (SMILES): Cc1ccn2c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c(-c3cccs3)nc2c1
InChIKey: VBFSAZIJKOLUQN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.94, ALogP 5.82, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Fc1ccc(CN2CCCCCC2)c(F)c1
InChIKey: LHQOJCUAIOQBLE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 225.28, ALogP 3.34, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCn1c(C(=O)N2CCCC(C(=O)NCCCc3ccccc3)C2)cc2sccc21
InChIKey: WCWAVFAPFPKZMA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.58, ALogP 4.32, HBA 4, HBD 1, PSA 54.34, QED 0.58
Compound (SMILES): Cc1nn(C(C)C(=O)NCCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: BIQWRDQFILMJSR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.46, ALogP 2.71, HBA 7, HBD 1, PSA 94.95, QED 0.53
Compound (SMILES): O=C(NCCc1cn2ccccc2n1)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: JDKHWMMSXQDKQZ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.44, ALogP 3.42, HBA 7, HBD 1, PSA 94.55, QED 0.44
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2ccccc2C1
InChIKey: CRRPIAUQFPOTNM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.27, ALogP 5.16, HBA 3, HBD 0, PSA 46.34, QED 0.61
Compound (SMILES): NC(=O)CCCCC(=O)OCCCc1cccs1
InChIKey: CXUJAMYWKPTDOG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.37, ALogP 2.27, HBA 4, HBD 1, PSA 69.39, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1
InChIKey: JTBADRDXEDFXDD-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.39, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Nc1ccc(NC(=O)NC2CCCCC2)cc1[N+](=O)[O-]
InChIKey: JFXUHMSMRVQENO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.31, ALogP 2.63, HBA 4, HBD 3, PSA 110.29, QED 0.45
Compound (SMILES): Cc1nnc(SCC(=O)NNC(=O)CC#N)nc1O
InChIKey: HLYWXVZWUSZYED-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.29, ALogP -0.96, HBA 8, HBD 3, PSA 140.89, QED 0.47
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: WVYFKGQGPGZCIS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.21, ALogP 3.82, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1
InChIKey: IKJLLENRNMKXGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.38, ALogP 3.93, HBA 7, HBD 2, PSA 99.09, QED 0.58
Compound (SMILES): O=C1c2ccncc2C(=O)N1c1cccc(Cl)c1
InChIKey: ZKUMGVLUSYTOMC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.66, ALogP 2.54, HBA 3, HBD 0, PSA 50.27, QED 0.74
Compound (SMILES): Cc1noc2nc(-c3cccs3)cc(-c3nnc4n3CCCCC4)c12
InChIKey: GMIDSWYHKMBWJE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.44, ALogP 4.24, HBA 7, HBD 0, PSA 69.63, QED 0.54
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C34CCC(CC3)C4)c2)cc1
InChIKey: MJTSXJFBSVDCNF-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 400.5, ALogP 4.01, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1c[nH]c2ccccc12
InChIKey: AXBGIJQMTURDSM-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 467.55, ALogP 3.82, HBA 8, HBD 2, PSA 103.29, QED 0.34
Compound (SMILES): O=c1oc2ccccc2n1Cn1c(=O)oc2ccccc21
InChIKey: GHYXNFRPHXVTNO-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 282.25, ALogP 2.01, HBA 6, HBD 0, PSA 70.28, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2noc(C(C)C)c2[N+](=O)[O-])CC1
InChIKey: RPQISZGFRAQPFS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.84, ALogP 3.63, HBA 6, HBD 0, PSA 92.72, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)no1
InChIKey: IBNIAHWDQZTVAF-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 395.44, ALogP 3.61, HBA 8, HBD 1, PSA 98.98, QED 0.48
Compound (SMILES): CCOC(=O)C(C)(C)Sc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1
InChIKey: DWOBWBGYKPNZLJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.87, ALogP 3.61, HBA 8, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIKey: BHGSFJQQJLHDSU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.9, ALogP 5.57, HBA 3, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): Clc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: WBWIWMRMTGVMTA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.83, ALogP 5.31, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1
InChIKey: LWSRCGYBQYXXEU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.47, ALogP 1.93, HBA 10, HBD 1, PSA 135.51, QED 0.33
Compound (SMILES): Cc1cc(C)cc(NCC(=O)Nc2c(C)cccc2C)c1
InChIKey: ZKRJPAJJWLVWOM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.39, ALogP 3.97, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): O=C(O)CCC(=O)/C=C/c1ccccc1
InChIKey: WHJRPMKIJXEPDG-VOTSOKGWSA-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 204.22, ALogP 2.13, HBA 2, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): CCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIKey: FVSMZXPZIKTWEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 477.23, ALogP 5.59, HBA 4, HBD 2, PSA 50.72, QED 0.49
Compound (SMILES): Cc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2)c1
InChIKey: LHTCPJYUVYTPMM-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54691 nM (pChEMBL 4.26200008392334)
Descriptors: MW 395.28, ALogP 3.36, HBA 4, HBD 3, PSA 70.59, QED 0.55
Compound (SMILES): CCCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: XBSWHVWCIVPQRN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.64, ALogP 4.16, HBA 9, HBD 0, PSA 82.13, QED 0.36
Compound (SMILES): Cc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)o1
InChIKey: UJWAEERRVJXRGQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.9, ALogP 3.62, HBA 6, HBD 0, PSA 76.13, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CCN2CCN(C)CC2)cc1.Cl
InChIKey: KNZWKDOKTAWODQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.37, ALogP 1.57, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cc2ncnc(NCc3cccc(Cl)c3)c2cc1OC
InChIKey: MKRFECAMPSDAFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 329.79, ALogP 3.91, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2nccnc2C(=O)O)c1
InChIKey: MYNZMPOQQUSQGB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.28, ALogP 2.04, HBA 4, HBD 2, PSA 92.18, QED 0.89
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(C2CCCCC2)cc1
InChIKey: NWZOPWPFPPJILN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.42, ALogP 3.01, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCN1C(=C(C#N)C#N)C=Cc2ccccc21
InChIKey: JQNSZKXNKGTUQQ-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 221.26, ALogP 2.84, HBA 3, HBD 0, PSA 50.82, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C(=O)c2ccc(C)cc2)cc1
InChIKey: PABWTOFJJXWNKC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 98500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 253.3, ALogP 3.12, HBA 2, HBD 1, PSA 46.17, QED 0.67