lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(SCC(O)CO)cc([N+](=O)[O-])c1)c1ccc(-n2cnnn2)cc1
InChIKey: RHEZSWCWNXHEPA-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 416.42, ALogP 1.27, HBA 10, HBD 3, PSA 156.3, QED 0.28
Compound (SMILES): Cn1c(SCc2nc(O)c3ccccc3n2)nnc1-c1ccco1
InChIKey: VTROIKPINBWOIB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 339.38, ALogP 3.02, HBA 8, HBD 1, PSA 89.86, QED 0.57
Compound (SMILES): O=C(COc1ccc(Br)cc1)OCc1nnc(-c2ccccc2)o1
InChIKey: XYHGIDNNAFOFSL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.21, ALogP 3.62, HBA 6, HBD 0, PSA 74.45, QED 0.6
Compound (SMILES): CC(Cc1cccs1)N=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: XVDGSCKPCHCWHT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.32, ALogP 5.38, HBA 2, HBD 2, PSA 24.39, QED 0.43
Compound (SMILES): Cc1ccccc1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: QBMMXPBKICXZMV-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 379.5, ALogP 2.65, HBA 5, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)N(Cc1ccccc1)c1ccccc1
InChIKey: YCIDOEPLKPSZGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.42, ALogP 4.22, HBA 4, HBD 0, PSA 55.45, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2C12OCC(COc1ccc(Cl)cc1)O2
InChIKey: ZNRLOLUWIKRVBI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.76, ALogP 2.94, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): COc1cc(-c2nnc(SCc3cccnc3)n2C)cc(OC)c1O
InChIKey: CKLDWTROYSSFQH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.42, ALogP 2.89, HBA 8, HBD 1, PSA 82.29, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(-c3ccccc3)cc2)cc1OC
InChIKey: AYEQOOMEPOTZOP-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 391.47, ALogP 4.11, HBA 4, HBD 1, PSA 56.79, QED 0.6
Compound (SMILES): CC(=O)NCC(=O)OC(C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: GUYRMMDGTBGIPB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.78, ALogP 2.94, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): Cc1csc2nc(CNS(=O)(=O)c3ccc(-c4ccccc4)cc3)cn12
InChIKey: YPPSMUBRHQIJHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.5, ALogP 3.85, HBA 5, HBD 1, PSA 63.47, QED 0.57
Compound (SMILES): CC1CCN(CCCNC(=O)c2coc3nc4ccccc4nc23)CC1
InChIKey: LTLRNWWMPWKCHV-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 352.44, ALogP 3.23, HBA 5, HBD 1, PSA 71.26, QED 0.71
Compound (SMILES): Cc1cc(C)c(OCCN(C)C)c(Cl)c1.O=C(O)C(=O)O
InChIKey: VETDLNHDUHVMIX-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 227.74, ALogP 2.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(F)cc3)nc2c1
InChIKey: WZFKDAUEHIMQEL-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 444.51, ALogP 5.07, HBA 6, HBD 1, PSA 81.43, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1C
InChIKey: ARQQVCZFKCDIDU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.41, ALogP 0.91, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cccs2)N2CCSCC2)cc1
InChIKey: BYEJNSKTZJXOCU-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 387.53, ALogP 2.93, HBA 8, HBD 0, PSA 56.07, QED 0.65
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccsc1
InChIKey: QFPUQVWIERXJIP-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.34, ALogP 1.89, HBA 6, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: MKRYADXHFKBEIW-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.39, ALogP 2.37, HBA 6, HBD 1, PSA 93.94, QED 0.62
Compound (SMILES): Cc1ccc(N2CCN(CCc3nc4cc(NS(C)(=O)=O)ccc4n3C)CC2)cc1
InChIKey: VHSNEFAPIRVJOK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.57, ALogP 2.62, HBA 6, HBD 1, PSA 70.47, QED 0.65
Compound (SMILES): CCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(c2ccccc2)C1
InChIKey: FTZLMVOJSFHVII-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 339.35, ALogP 3.05, HBA 5, HBD 1, PSA 96.04, QED 0.68
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIKey: LZOWUCRAMRNJNQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.45, ALogP 2.47, HBA 7, HBD 1, PSA 112.21, QED 0.72
Compound (SMILES): Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccccc4)c(=N)n(Cc4ccco4)c3nc12
InChIKey: AGAQWWRTLUJMNN-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 446.49, ALogP 2.91, HBA 8, HBD 1, PSA 110.43, QED 0.43
Compound (SMILES): C=CCc1c(O)nc(SCC(=O)c2ccccc2)nc1O
InChIKey: OLAOHDXMZJIUCE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.36, ALogP 2.59, HBA 6, HBD 2, PSA 83.31, QED 0.37
Compound (SMILES): CC(c1ccccn1)N(C)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIKey: VQYIFAYFAVRJPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.89, ALogP 5.3, HBA 4, HBD 0, PSA 59.23, QED 0.45
Compound (SMILES): CCCCOc1ccccc1NC(=O)CSc1nnnn1C(C)(C)C
InChIKey: DEXZIPPYYSBQFV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.49, ALogP 3.34, HBA 7, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIKey: NHXUTKNKEMBESL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.5, ALogP 2.3, HBA 7, HBD 0, PSA 83.7, QED 0.5
Compound (SMILES): COC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)[nH]c(=O)n(C)c2n1
InChIKey: XSXALDDFSNUSCW-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. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  19445 nM (pChEMBL 4.710999965667725)
Descriptors: MW 390.19, ALogP 1.84, HBA 6, HBD 1, PSA 94.05, QED 0.67
Compound (SMILES): O=C(O)c1cc(NN=Nc2ccc(Br)cc2)cc([N+](=O)[O-])c1
InChIKey: PXULFLOFICHVBD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.14, ALogP 4.17, HBA 5, HBD 2, PSA 117.19, QED 0.47
Compound (SMILES): O=C(CSc1ccsc1[N+](=O)[O-])NCc1ccco1
InChIKey: OYGRKMXOIBVXSH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.35, ALogP 2.66, HBA 6, HBD 1, PSA 85.38, QED 0.5
Compound (SMILES): O=C1CCC(=O)N1c1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: UCLAQRLKTYBUPZ-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 369.38, ALogP 3.11, HBA 6, HBD 0, PSA 80.46, QED 0.52
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: DUUFYPAVSPYXSB-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 430.26, ALogP 3.49, HBA 6, HBD 1, PSA 102.95, QED 0.48
Compound (SMILES): CN(c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(=O)(=O)c1cccs1
InChIKey: PRKQXQWXHPGIJT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.59, ALogP 3.44, HBA 6, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): Nc1cc(C(=O)O)ccc1N1CCCCC1
InChIKey: DFGNBCGBUAHIPC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 220.27, ALogP 1.96, HBA 3, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CCCO1
InChIKey: SLYNZJVHBWCBMA-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 359.45, ALogP 4.02, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)CSCC(=O)O)cc1
InChIKey: OKOLGSDYWWHGFR-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 269.32, ALogP 1.84, HBA 4, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): O=[N+]([O-])CC(c1cccc(Cl)c1)c1c(O)n[nH]c1-c1ccccc1O
InChIKey: BZPUTHWFSYUYKM-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 359.77, ALogP 3.55, HBA 5, HBD 3, PSA 112.28, QED 0.48
Compound (SMILES): Cc1ccccc1NC1=NC(=O)/C(=C/c2cccn2C)S1
InChIKey: MXOCRJFHQPCTNY-UVTDQMKNSA-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 297.38, ALogP 3.42, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): N#Cc1cc2c(nc1SCC1COc3ccccc3O1)CCC2
InChIKey: PALUSSZHUFEEMV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.41, ALogP 3.37, HBA 5, HBD 0, PSA 55.14, QED 0.81
Compound (SMILES): CCP(=S)(CC)c1ccc(N(C)C)cc1
InChIKey: CCOCGXZJGFQDQH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.34, ALogP 2.9, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N
InChIKey: DRUBTMBQERPLIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.32, ALogP 1.52, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): CC(=O)Oc1cc2c3c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C
InChIKey: SKCXBEBNJYIATC-SQFISAMPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.48, ALogP 3.01, HBA 6, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): CC(C)CN(C(=O)CN1CCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: UGRNOHHDEWGCHC-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 393.53, ALogP 1.64, HBA 6, HBD 2, PSA 104.43, QED 0.73
Compound (SMILES): O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1Br
InChIKey: DTSDGDODMBNKDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.25, ALogP 4.51, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1c(CCN)ccc2c1[nH]c1ccccc12
InChIKey: KWWNXSRNIRBVLC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.31, ALogP 3.13, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)c1
InChIKey: YMQFPOICRLHPSY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.51, ALogP 3.77, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIKey: BJRYZTDRHVYPTC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.43, ALogP 3.41, HBA 6, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): Cc1cc(N2CC(C)OC(C)C2)nc2ccccc12
InChIKey: QEBPWCVIAFPKFI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.35, ALogP 3.16, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): Oc1ccccc1C1CC(c2cccs2)=NC(c2cccc(Br)c2)N1
InChIKey: KRHHVDRHIPGCBO-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 413.34, ALogP 5.44, HBA 4, HBD 2, PSA 44.62, QED 0.6
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)C(=O)N=C2S1
InChIKey: AQOUQYDJNYCSGM-CLFJUMGRSA-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 401.9, ALogP 5.25, HBA 5, HBD 1, PSA 69.66, QED 0.71
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1
InChIKey: GMYRRQBQVOVUBG-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.51, ALogP 5.18, HBA 4, HBD 1, PSA 37.79, QED 0.46
Compound (SMILES): N#Cc1ccc(CSc2nnc(Nc3ccccc3)s2)cc1
InChIKey: BFEWIHPZRPKPDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.43, ALogP 4.45, HBA 6, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): CCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2cccnc2)n1
InChIKey: CSELJHAYWAHAPR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.4, ALogP 4.57, HBA 6, HBD 0, PSA 73.93, QED 0.52
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnn2ccccc12
InChIKey: JYCIIVZLMMQNOO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.73, ALogP 2.92, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: RZODWLFHOZGYSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of compounds that inhibit HePTP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1661, AID2085]
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 495.61, ALogP 5.5, HBA 6, HBD 1, PSA 76.04, QED 0.3
Compound (SMILES): CC/C(Nc1ccc(OC)cc1OC)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: JURSWXLAPRCPEO-OBGWFSINSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.46, ALogP 3.19, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)s1
InChIKey: MPANIRVTAUXCNI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.56, ALogP 2.42, HBA 8, HBD 3, PSA 125.97, QED 0.49
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WZNKOZJKEWWTHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.48, ALogP 3.87, HBA 9, HBD 4, PSA 176.49, QED 0.12
Compound (SMILES): O/C(=C(\C([S-])=NCc1ccco1)[n+]1ccccc1)c1ccccc1Br
InChIKey: XCGBNMSWQFVELA-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 = 58379 nM (pChEMBL 4.230000019073486)
Descriptors: MW 415.31, ALogP 4.36, HBA 4, HBD 1, PSA 49.61, QED 0.22
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: YRDXSRSYVJPEMF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.53, ALogP 2.49, HBA 7, HBD 2, PSA 120.22, QED 0.51
Compound (SMILES): Cc1ccc(SCc2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIKey: SXLCRXONHXFNBM-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 348.47, ALogP 4.61, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): Clc1ccc(-c2ccnc(Oc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: QUUNKZUAIBTVDD-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 351.62, ALogP 5.9, HBA 3, HBD 0, PSA 35.01, QED 0.59
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1)oc1ccccc12
InChIKey: OMMSTSOZGIYTSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.51, ALogP 3.36, HBA 7, HBD 2, PSA 123.94, QED 0.37
Compound (SMILES): O=C1C=C(c2cccs2)CC(c2cccs2)C1n1cnc([N+](=O)[O-])c1
InChIKey: VFZRDMUFNQTSBQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.44, ALogP 4.3, HBA 7, HBD 0, PSA 78.03, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC(C(F)(F)F)C2)c2ccncc12
InChIKey: JZMDEWVSFFPXGE-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 325.29, ALogP 3.92, HBA 4, HBD 0, PSA 59.27, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-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 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CCC1CCCCN1C(=O)COC(=O)c1cc(Br)ccc1Cl
InChIKey: GRNSHMOFCPIMTD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.69, ALogP 4.05, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1
InChIKey: TYTPLVSEPJBTMP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.61, ALogP 5.84, HBA 6, HBD 1, PSA 87.79, QED 0.33
Compound (SMILES): O=C(O)C1CSC(c2coc3ccccc3c2=O)N1
InChIKey: TXSYNBKANDRRRB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 277.3, ALogP 1.58, HBA 5, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)sc2c1CCCC2
InChIKey: FASDUZIORUDZMP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 539.68, ALogP 4.92, HBA 9, HBD 2, PSA 111.13, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(CCN3CCOCC3)nc3ccccc32)cc1
InChIKey: NIQAWBHCACMOSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 2.16, HBA 7, HBD 0, PSA 73.66, QED 0.63
Compound (SMILES): CC(C)OCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: ACKOTGGPAQFTCK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.96, ALogP 4.07, HBA 6, HBD 0, PSA 75.63, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CCCO)c3nc4ccccc4nc23)cc1
InChIKey: LJNWLZKRCZPMSL-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.47, ALogP 2.69, HBA 7, HBD 2, PSA 111.1, QED 0.54
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)Nc1ncccn1
InChIKey: IBGIFUBQMXBEEL-AATRIKPKSA-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 277.69, ALogP 2.92, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)Nc1ccc(F)cc1F
InChIKey: NIEKNKQCMWGFLA-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 316.27, ALogP 3.66, HBA 4, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccs3)ccc2[nH]1
InChIKey: MPKLLIDSJNUSJA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.36, ALogP 3.47, HBA 2, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc2n1C
InChIKey: XQGRXDCOLAMDRJ-JMIUGGIZSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.49, ALogP 3.89, HBA 7, HBD 1, PSA 89.87, QED 0.61
Compound (SMILES): O=c1[nH]n(-c2cccc3cccnc23)c(=O)c2ccccc12
InChIKey: MYXBMYBGVJKMLV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.29, ALogP 2.23, HBA 4, HBD 1, PSA 67.75, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1ccccc1C(=S)N1CCOCC1
InChIKey: TZNZOCSUHANAKY-ZHACJKMWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.44, ALogP 3.31, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): N=C(NOC(=O)COc1ccccc1Cl)c1ccccn1
InChIKey: ADWWPPKGPXDZOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.72, ALogP 2.19, HBA 5, HBD 2, PSA 84.3, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1Br
InChIKey: ZVDIGIFICGWKPD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.39, ALogP 3.42, HBA 5, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: LEEADSBKBGVHNS-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 413.5, ALogP 4.51, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): C=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(C)o3)c2c1=O
InChIKey: OCMNDIUMSIHEOO-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 415.57, ALogP 5.27, HBA 8, HBD 0, PSA 60.92, QED 0.24
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: SWFUKDURISQBEP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.52, ALogP 5.22, HBA 7, HBD 2, PSA 76.77, QED 0.39
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C1CCCO1
InChIKey: FPVNKRWCUSMIEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.87, ALogP 3.6, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): O=C(CN=C(S)N(Cc1ccccc1)Cc1ccccc1F)NCCc1ccccc1
InChIKey: ITQXCPNPSZOQHN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.57, ALogP 4.47, HBA 2, HBD 2, PSA 44.7, QED 0.3
Compound (SMILES): Cn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1
InChIKey: GGTRNHUGLYHAHH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.38, ALogP 2.28, HBA 6, HBD 1, PSA 81.93, QED 0.92
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=S)NC(=O)C1CCCC1
InChIKey: OJZXXGWQSMOLFW-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 543.54, ALogP 5.64, HBA 5, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): C=C(C)CNC(S)=Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIKey: UAYKOODCZWRVOR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.46, ALogP 3.22, HBA 4, HBD 2, PSA 63.58, QED 0.29
Compound (SMILES): CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: JDKJCHAPEWVHLP-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.44, ALogP 3.2, HBA 9, HBD 0, PSA 92.91, QED 0.35