lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O
InChIKey: KRZGAZYYIQGGBD-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 411.27, ALogP 4.94, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): Nc1c(C(=O)C2CC2)sc2nc3c(cc12)CCC3
InChIKey: MXNDLBXVKZKIKI-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 258.35, ALogP 2.96, HBA 4, HBD 1, PSA 55.98, QED 0.84
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1
InChIKey: UNSGQWFLWHHHQO-SXGWCWSVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.43, ALogP 2.9, HBA 5, HBD 2, PSA 100.76, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OZCAFAYFMLDEIC-PICNGLBESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 605.76, ALogP 3.49, HBA 8, HBD 1, PSA 101.31, QED 0.26
Compound (SMILES): Cc1cccc2sc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)nc12
InChIKey: HDYGTOWEELERED-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 429.55, ALogP 4.72, HBA 6, HBD 2, PSA 88.16, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(Br)cc3)no2)cc1
InChIKey: ZQTWPRNRDAQXJL-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 422.3, ALogP 3.63, HBA 5, HBD 0, PSA 76.3, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)CCNc2cccc(Br)c2)o1
InChIKey: ZROZAJTYIPAJPS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.18, ALogP 4.04, HBA 3, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): CCC1CCCCN1CCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: GNWILLFJEAWXCX-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 377.51, ALogP 3.34, HBA 6, HBD 1, PSA 59.49, QED 0.78
Compound (SMILES): Oc1c2c(nc3cc(-c4cccc(Cl)c4)nn13)CCCC2
InChIKey: JQYWWUYEUFXWJZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.76, ALogP 3.63, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@@H](OC(=O)NCc1ccc3c(c1)OCO3)[C@H](c1ccc(OC)c(Br)c1)O2
InChIKey: JCKQYAQGCOYESE-LOSJGSFVSA-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 556.37, ALogP 4.81, HBA 8, HBD 1, PSA 101.55, QED 0.46
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccoc3)cc12
InChIKey: PEGCKCNCCQZMKI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.3, ALogP 2.95, HBA 5, HBD 1, PSA 60.18, QED 0.72
Compound (SMILES): Cc1ccc(OCc2nnc(SCc3ccc(C#N)cc3)n2-c2ccc(C)cc2)cc1
InChIKey: FOOCXBBDHXDBNZ-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 426.55, ALogP 5.63, HBA 6, HBD 0, PSA 63.73, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c(C)c1
InChIKey: PCUXRYBEDDOJPT-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 523.53, ALogP 5.13, HBA 6, HBD 2, PSA 109.77, QED 0.25
Compound (SMILES): COC(=O)c1c(CSc2ccc(C)c(C)c2)noc1C(=O)NCc1ccc(OC)cc1
InChIKey: HSSGHPZMTQFWLI-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 440.52, ALogP 4.31, HBA 7, HBD 1, PSA 90.66, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O
InChIKey: HPTXLHAHLXOAKV-INIZCTEOSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Binding affinity to human DNMT1 expressed in Escherichia coli by SPR analysis
Measurement: Kd = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 334.33, ALogP 2.46, HBA 3, HBD 2, PSA 90.47, QED 0.72
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VKBMFPURSITPQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.25, ALogP 3.81, HBA 3, HBD 1, PSA 55.4, QED 0.39
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCCC2
InChIKey: WIJJHUDTUWYRDT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.47, ALogP 3.33, HBA 4, HBD 0, PSA 56.99, QED 0.63
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3
InChIKey: GKJZNZXLKAOJHW-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 283.29, ALogP 1.67, HBA 6, HBD 0, PSA 67.61, QED 0.79
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(COc2ccccc2)n1
InChIKey: JGCXJHULOCOVIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.39, ALogP 4.39, HBA 6, HBD 0, PSA 70.27, QED 0.51
Compound (SMILES): COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccc(C)c(C)c3)c12
InChIKey: GGROAJXCPUBXBG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.42, ALogP 3.57, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): S=C1N[C@H](c2ccccc2)N[C@H](c2ccccc2)S1
InChIKey: PPCOHTPXMURTDH-KGLIPLIRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.43, ALogP 3.59, HBA 3, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): Nc1nnc(C(=O)c2ccccc2N)s1
InChIKey: GJWJCJUGHWXNFW-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 3856 nM (pChEMBL 5.409999847412109)
Descriptors: MW 220.26, ALogP 0.93, HBA 6, HBD 2, PSA 94.89, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Br)c1cccnc1
InChIKey: QUHHLCVFCBUKCR-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 336.21, ALogP 2.97, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CC(C)CCn1c(SCC#N)nc2c(sc3ccccc32)c1=O
InChIKey: YCSBMWZVDGEWST-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.48, ALogP 4.27, HBA 6, HBD 0, PSA 58.68, QED 0.51
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C23C(=O)N(C)c2ccccc23)cc1
InChIKey: XZRLASJTJIYONC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.52, ALogP 3.22, HBA 6, HBD 1, PSA 96.38, QED 0.45
Compound (SMILES): Cc1ccc2occ(C3N[C@H](C(=O)O)CS3)c(=O)c2c1
InChIKey: CCXCKWUAHXLOMS-NKUHCKNESA-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 291.33, ALogP 1.89, HBA 5, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): COc1cccc(NC(=O)C(=O)N2CCOCC2)c1
InChIKey: LXYAURUDWRMULI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.28, ALogP 0.49, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nn3cnnc3)c3ccccc3C2=O)cc1
InChIKey: GBMMWRTXIFFINJ-YVLHZVERSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.36, ALogP 2.36, HBA 6, HBD 1, PSA 80.12, QED 0.58
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl
InChIKey: VIIUCTJYUORQFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.19, ALogP 5.4, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CCOC(=O)c1c(N)sc2c(O)c(Br)ccc12
InChIKey: CEQMZQRHTXAKGF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.18, ALogP 3.13, HBA 5, HBD 2, PSA 72.55, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cc(F)c(N2CCOCC2)cc1N1CCCCC1
InChIKey: GDQRTWVTWLDEBP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.34, ALogP 2.56, HBA 5, HBD 0, PSA 58.85, QED 0.63
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1
InChIKey: QNXMUPNMRBWDAH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 3.43, HBA 4, HBD 0, PSA 51.96, QED 0.54
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1
InChIKey: BXTRLTVKLVQHGT-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 366.4, ALogP 3.39, HBA 8, HBD 0, PSA 83.04, QED 0.38
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1
InChIKey: PGZXJQIYYBDFMR-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 424.61, ALogP 3.17, HBA 5, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: GYLWAUBGMZGVAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.48, ALogP 3.92, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)n1C
InChIKey: HXARGLMWLJQGNP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.52, ALogP 3.09, HBA 5, HBD 1, PSA 73.1, QED 0.69
Compound (SMILES): Cc1cccc2sc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)s3)nc12
InChIKey: VDTDQEQLKVMDJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.4, ALogP 3.69, HBA 6, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCc4c(C)n[nH]c4C)nn23)cc1F
InChIKey: QAJFPPXXVZWNQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.58, ALogP 4.58, HBA 7, HBD 2, PSA 100.86, QED 0.26
Compound (SMILES): COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2CCc2ccccc2)c1
InChIKey: IHNBXKAYRKYHJD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.57, ALogP 4.11, HBA 8, HBD 1, PSA 91.41, QED 0.31
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)cc1
InChIKey: XAYAZUUBKPBFDF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.35, ALogP 3.96, HBA 3, HBD 0, PSA 47.55, QED 0.54
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: MOGFOFBWUBODIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.5, ALogP 2.37, HBA 8, HBD 1, PSA 75.94, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LXXVTTCFALHFIH-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 303.19, ALogP 3.27, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(CC(O)COc2cccc(Br)c2)CC1
InChIKey: FBXYXPFWAZXNPC-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 461.4, ALogP 2.26, HBA 6, HBD 1, PSA 70.08, QED 0.69
Compound (SMILES): COc1ccccc1[C@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: CJLULYWBPPMAIF-IFMALSPDSA-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 376.43, ALogP 4.2, HBA 4, HBD 1, PSA 45.06, QED 0.73
Compound (SMILES): Cc1cc2cc(CN=C(S)Nc3ccc(OC(F)(F)F)cc3)ccc2n1C
InChIKey: FYRHXVUTHCYMKL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 393.43, ALogP 5.28, HBA 3, HBD 2, PSA 38.55, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: KXRSHNBOPLSTBF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 4.18, HBA 6, HBD 1, PSA 60.68, QED 0.6
Compound (SMILES): CC(=O)N(C)c1ccc(NC(S)=Nc2cccc3ccccc23)cc1
InChIKey: RPQMBUCXABSYHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.46, ALogP 4.85, HBA 2, HBD 2, PSA 44.7, QED 0.4
Compound (SMILES): CCCCn1c(S)nnc1Cc1ccccc1
InChIKey: OCDFGWHAKIHFQG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 247.37, ALogP 2.96, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): C=CCSC1=NC(=O)/C(=C/c2cccs2)S1
InChIKey: BXJLLZARZPWQOL-CLFYSBASSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  29650 nM (pChEMBL 4.5279998779296875)
Descriptors: MW 267.4, ALogP 3.64, HBA 4, HBD 0, PSA 29.43, QED 0.62
Compound (SMILES): COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCCC(C)C3)c(O)nc2c1
InChIKey: BEWOHCJRIIRPBQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.57, ALogP 4, HBA 8, HBD 1, PSA 89.19, QED 0.45
Compound (SMILES): CN(N=C(S)Nc1ccc(OC(F)F)cc1)C(S)=Nc1ccc(OC(F)F)cc1
InChIKey: YQKPBPOSPCEROS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.47, ALogP 5.05, HBA 4, HBD 3, PSA 58.45, QED 0.18
Compound (SMILES): COc1cc2nc3c(c([Si](C)(C)C(C)(C)C)c2cc1OC)Cn1c-3cccc1=O
InChIKey: XRGDNCFKHOYYEQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.57
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=S(=O)([O-])O
InChIKey: VDZBWCCJLPCEQQ-UHFFFAOYSA-M
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)cc1
InChIKey: ZJKNMGRTICSHDN-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 415.9, ALogP 3.77, HBA 4, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N(C)C2CCCCC2)c(C)o1
InChIKey: QUVBFYZEKDBNHG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.53, ALogP 3.66, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): Cc1ccc2nc(CC(=O)c3ccc4ccccc4c3)c(O)nc2c1
InChIKey: SEYYOHAUIYZCIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.37, ALogP 4.22, HBA 4, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIKey: HAMXVSVSDLBHFG-FMIVXFBMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.4, ALogP 4.01, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1
InChIKey: HXGQRWZADXCETM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.73, ALogP 3.04, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CCOC(=O)OCC1OC(C#Cc2ccccc2)C=CC1OC(=O)OCC
InChIKey: LMEOATCLLZCZND-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.39, ALogP 3.08, HBA 7, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): N#Cc1c(NC(=O)c2cc(C3CC3)on2)sc2c1CCC2
InChIKey: KXXDDIMSHHMFOE-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 299.36, ALogP 3.23, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): Oc1ccc(N=Nc2n[nH]c(-c3ccc(Br)cc3)n2)cc1
InChIKey: SNQXAJCVPFECRN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.17, ALogP 4.36, HBA 5, HBD 2, PSA 86.52, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: OCYRHHJRAFSQDS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.46, ALogP 5.39, HBA 5, HBD 2, PSA 97.12, QED 0.39
Compound (SMILES): Cc1ccc(C[n+]2cccc(-c3ccccc3)c2)c(C)c1.[Cl-]
InChIKey: VXHZDDPHUFXQJJ-UHFFFAOYSA-M
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 274.39, ALogP 4.31, HBA 0, HBD 0, PSA 3.88, QED 0.63
Compound (SMILES): Cn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: LNPRHOIPLPTHCE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.36, ALogP 3.05, HBA 7, HBD 0, PSA 93.69, QED 0.56
Compound (SMILES): Oc1cc(Cl)ccc1Cl
InChIKey: RANCECPPZPIPNO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 163, ALogP 2.7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)s1
InChIKey: ISVDOQKTFXQLMX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 383.91, ALogP 3.75, HBA 8, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nc[nH]n1
InChIKey: NITHYHCKORHQOL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.42, ALogP 1.54, HBA 5, HBD 2, PSA 108.05, QED 0.87
Compound (SMILES): Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)sc1C(=O)N(C)C
InChIKey: CZENQEBSMFTWFN-XDJHFCHBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 492.6, ALogP 6.23, HBA 5, HBD 0, PSA 48.8, QED 0.43
Compound (SMILES): C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC
InChIKey: FJJLOGXCONQPFN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.61, ALogP 3.87, HBA 8, HBD 0, PSA 86.55, QED 0.34
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: YMYATPIQITWZDJ-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 481.51, ALogP 5.63, HBA 7, HBD 2, PSA 105.66, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1N1CCCCC1
InChIKey: XIPZXLGTKMCWPO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.52, ALogP 4.18, HBA 7, HBD 1, PSA 101.47, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c(OC)c1
InChIKey: ZFAVYDDZBIBVLJ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.62, ALogP 4.2, HBA 8, HBD 1, PSA 83.2, QED 0.32
Compound (SMILES): COc1ccc2cc(C(=O)N3CCc4ccccc4C3)[nH]c2c1
InChIKey: PNWASFJIVFGXGH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  26163 nM (pChEMBL 4.581999778747559)
Descriptors: MW 306.37, ALogP 3.38, HBA 2, HBD 1, PSA 45.33, QED 0.79
Compound (SMILES): Cc1ccc(C2=NOC(=O)/C2=C\C=C\c2ccccc2)cc1
InChIKey: OCPXVDAZLOMXLU-WIXUPIFPSA-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 289.33, ALogP 3.9, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)c4cccs4)sc3c2s1
InChIKey: CSRRIYMZCVJAAV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.51, ALogP 4.94, HBA 7, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): N#Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: KHVQUHHUBSERNI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.32, ALogP 3.18, HBA 5, HBD 0, PSA 60.07, QED 0.73
Compound (SMILES): CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIKey: IWJZMWXXLWXWNA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 369.47, ALogP 0.9, HBA 6, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): CCN(CC)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: NABYVJMBLXSUHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.53, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1S(=O)(=O)N1CCOCC1
InChIKey: YSMYOGHNKGGOPZ-SOFGYWHQSA-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 406.46, ALogP 2.27, HBA 6, HBD 1, PSA 98.08, QED 0.74
Compound (SMILES): COC(=O)c1ccc(Oc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1
InChIKey: YRFFAYNUEWAKEA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.45, ALogP 2.28, HBA 9, HBD 0, PSA 89.91, QED 0.7
Compound (SMILES): CCC1(C)N=C(c2ccc3c(c2)OCO3)CC(c2ccccc2O)N1
InChIKey: WZZIWDXHFLCAFY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 3.77, HBA 5, HBD 2, PSA 63.08, QED 0.89
Compound (SMILES): CCOC(=O)c1nc(O)c2ccccc2c1O
InChIKey: BOBTXTQSXBWIOR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.22, ALogP 1.82, HBA 5, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: OPPCVEVPKHRJNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 377.47, ALogP 3.69, HBA 4, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc(CC)c1-c1cccs1
InChIKey: BCDLCNCAEWYMNQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.54, ALogP 5.53, HBA 6, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1
InChIKey: CCSYJAAISBSGQO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.02, ALogP 3.28, HBA 6, HBD 1, PSA 73.32, QED 0.45
Compound (SMILES): O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VLGIHPDIKKJWQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.91, ALogP 4.2, HBA 6, HBD 0, PSA 64.38, QED 0.56
Compound (SMILES): CCc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: GDBACTKUHTUEGA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.51, ALogP 4.39, HBA 4, HBD 1, PSA 75.76, QED 0.66
Compound (SMILES): COC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: AFNFSTJCGKLWEL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.81, ALogP 2.87, HBA 5, HBD 1, PSA 79.2, QED 0.84
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIKey: ADNFPHDFCQHUOV-XGQLODEDSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 534.58, ALogP 2.84, HBA 6, HBD 0, PSA 101.06, QED 0.4
Compound (SMILES): CCCCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: GTWSCLQFFKZSNB-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 423.52, ALogP 3.16, HBA 8, HBD 1, PSA 117.42, QED 0.44
Compound (SMILES): Clc1ccc(CSCCc2ccncc2)cc1Cl
InChIKey: HCAWEHHJTCEEPF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.24, ALogP 4.86, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21
InChIKey: XDIJFTWBSBJILS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.47, ALogP 3.53, HBA 5, HBD 2, PSA 67.15, QED 0.72