lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(NC(=O)c2cccc(C)c2C)nc2ccccc21
InChIKey: WCERJOZSLBOGKY-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 307.4, ALogP 4.32, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1
InChIKey: NAUKMVYHSOLHCJ-LJQANCHMSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.39, ALogP 4.45, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): C#CC(C)(CC)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: RYYBEXACVIGLRR-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 351.33, ALogP 2.28, HBA 5, HBD 1, PSA 72.7, QED 0.84
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c(Cl)c1
InChIKey: COWVNMOMQWZPDD-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 341.15, ALogP 4.05, HBA 4, HBD 3, PSA 96.3, QED 0.58
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1CCc1ccccc1
InChIKey: CJFHKRUGTDUPBY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.78, ALogP 1.38, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CCNCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3.Cl
InChIKey: NSNKJOOOZMAUCU-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 315.37, ALogP 0.99, HBA 5, HBD 3, PSA 83.36, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccccc2OC)c2ccco2)cc1
InChIKey: WSOQDDOJOURXKI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.51, ALogP 3.02, HBA 6, HBD 2, PSA 106.87, QED 0.5
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIKey: ULHJHZRCJYDLRA-SAPNQHFASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.5, ALogP 1.64, HBA 7, HBD 1, PSA 121.87, QED 0.37
Compound (SMILES): Cc1cc2c(c(=O)o1)C(C1C=CCCC1)C(C#N)=C(N)O2
InChIKey: GEFMXKGETPFUHA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.31, ALogP 2.47, HBA 5, HBD 1, PSA 89.25, QED 0.8
Compound (SMILES): O=C(c1cc(C2CC2)nc2ccc(Br)cc12)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: QCGPTIWVWRWHLD-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 460.23, ALogP 4.3, HBA 4, HBD 1, PSA 65.79, QED 0.69
Compound (SMILES): O=C(NC1CCCCCC1)C(=S)NCCc1ccccc1
InChIKey: FTCUWTNHNWCHCK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.46, ALogP 2.99, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CCN=C(S)Nc1ccc(Cl)cc1Cl
InChIKey: KGMDWKCHZSVEBB-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 249.17, ALogP 3.71, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
InChIKey: RMTRVIWTMILIDO-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 302.43, ALogP 3.64, HBA 6, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2[nH]1
InChIKey: JZALJKMCUUXBKR-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 271.3, ALogP 1.08, HBA 3, HBD 3, PSA 73.99, QED 0.41
Compound (SMILES): CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
InChIKey: PHRBMNCELVGVCC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.45, ALogP 3.71, HBA 7, HBD 0, PSA 74.83, QED 0.41
Compound (SMILES): CCOC(=O)Cn1c2ccc(OC)cc2c2nc3ccccc3nc21
InChIKey: RLTLXQYERPJJEF-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 = 2258 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.36, ALogP 3.31, HBA 6, HBD 0, PSA 66.24, QED 0.54
Compound (SMILES): COc1ccc(Nc2cc(=O)oc3ccccc23)cc1
InChIKey: RLYGOWSMMOJJCI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.28, ALogP 3.55, HBA 4, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1C(F)(F)F
InChIKey: DLZJORDORSRBIZ-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 462.43, ALogP 4.25, HBA 6, HBD 1, PSA 68.92, QED 0.37
Compound (SMILES): CCCSc1nnc(Sc2nnnn2-c2ccccc2)s1
InChIKey: WHUUOISPINJTGK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.47, ALogP 3.17, HBA 9, HBD 0, PSA 69.38, QED 0.64
Compound (SMILES): CCSC(=S)c1c(C)nn(-c2ccccc2)c1O
InChIKey: HZPMNLCFIZYGSJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 278.4, ALogP 3.31, HBA 5, HBD 1, PSA 38.05, QED 0.87
Compound (SMILES): CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIKey: GBLQTUPKPFDZPX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.46, ALogP 3.17, HBA 5, HBD 0, PSA 49.15, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3nc(CSc4ccccc4)c(C)o3)cc2)c1C
InChIKey: HPOZKCUMIHNQGV-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 428.56, ALogP 6.81, HBA 4, HBD 1, PSA 55.13, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(N2N=C(c3ccco3)CC2c2ccccc2)cc1
InChIKey: ZYVHICVEXRPVAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.35, ALogP 4.54, HBA 5, HBD 0, PSA 71.88, QED 0.52
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2o1
InChIKey: HQDACEOPSZGKNE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.38, ALogP 4.33, HBA 5, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: FKMZOKSEMHZISC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.45, ALogP 2.54, HBA 8, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): O=C1N=C(Nc2cccc(Cl)c2)SC1Cc1cccc(Cl)c1Cl
InChIKey: DPKDYPIAZMULJG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.7, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccc3)c(C)o2)cc1
InChIKey: YKGFFQUWSGZPEA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.49, ALogP 3.52, HBA 4, HBD 1, PSA 78.19, QED 0.63
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: KOPBROFJXFNMAV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.51, ALogP 3.39, HBA 6, HBD 3, PSA 105.49, QED 0.4
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: RUINCLUWMWDPBY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.8, ALogP 4.28, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): CCn1cnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2c1=O
InChIKey: OUTGETYLJYFRDG-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.52, ALogP 2.76, HBA 7, HBD 0, PSA 67.67, QED 0.66
Compound (SMILES): CC(c1ccc(F)cc1)n1c(S)nnc1-c1cccs1
InChIKey: BONCYRDOUOIJMP-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 305.4, ALogP 4.04, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: YUJGJQATOVTUQL-JXAWBTAJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)cs2)c(OC)c1
InChIKey: UNEUKGGZQYVAPI-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 318.42, ALogP 4.63, HBA 6, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): Cl.c1cc2c(cc1C1CCCCC1)c1c3n2CCCNC3CCC1
InChIKey: SUPXPJVDXGFTPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.47, ALogP 5.06, HBA 2, HBD 1, PSA 16.96, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: WSHHPNYAXLDUTG-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 239.28, ALogP 4.06, HBA 3, HBD 1, PSA 53.82, QED 0.81
Compound (SMILES): Cc1ccnc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)n1
InChIKey: SYMWGEWQLVETFV-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 344.35, ALogP 2.12, HBA 7, HBD 0, PSA 106.3, QED 0.36
Compound (SMILES): Cc1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: YVKAIAAYLJGHGT-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 276.72, ALogP 4.17, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1NCC(=O)Nc1ccc(Cl)cc1F
InChIKey: ZEVKVTLVSSXWPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.19, ALogP 4.49, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2Cl)c1C
InChIKey: ICNPDJGQCFUKEJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.75, ALogP 3.74, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)/C(=C/c1ccccc1)c1ccccc1
InChIKey: LRWGRVABKCHCSI-CAPFRKAQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.37, ALogP 4.87, HBA 1, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.Cl
InChIKey: VPWCKEDQOHIJSU-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 308.4, ALogP 1.8, HBA 5, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3n2)cc1
InChIKey: UGPIPLKAPNQGSE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.6, ALogP 4.06, HBA 5, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)cc1
InChIKey: XTTQSXYATLSOHS-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 478.62, ALogP 4.41, HBA 6, HBD 2, PSA 101.57, QED 0.44
Compound (SMILES): CC1(C(=O)O)CCC(C(=O)N2CCOCC2)C1(C)C
InChIKey: JFHHEQAIXQSHBU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 269.34, ALogP 1.37, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): CN(C(=O)c1ccccn1)c1nnc(-c2ccccn2)s1
InChIKey: HMKHZGUHTHDXBK-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): Cc1cc2ncc(-c3cccs3)nc2cc1C
InChIKey: GXAYHHPSLBZYPW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 240.33, ALogP 3.98, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): CCc1ccc(C(=O)CCC2CCCCC2=O)cc1
InChIKey: MIUJHQDOKLUNNU-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 258.36, ALogP 3.97, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccc(Br)cc2)cc1
InChIKey: UAWSIVZHCJZCCR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.34, ALogP 5.66, HBA 4, HBD 1, PSA 56.15, QED 0.37
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccs2)c1C
InChIKey: FAOKHGSNHKKQIK-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.58, ALogP 2.78, HBA 8, HBD 2, PSA 112.17, QED 0.43
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)o2)cc1
InChIKey: TXSIVNFIFOKVAG-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 398.44, ALogP 0.91, HBA 8, HBD 1, PSA 123.86, QED 0.63
Compound (SMILES): CCCc1cc(COC)c(C#N)c(O)n1
InChIKey: LDWHLYYIBAQNPG-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 206.24, ALogP 1.76, HBA 4, HBD 1, PSA 66.14, QED 0.81
Compound (SMILES): CSc1nsc(SC)c1NC(=O)OCc1ccccc1
InChIKey: DNDUNJUXKZOONJ-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 326.47, ALogP 4.34, HBA 6, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: ONXGEFFRRBGZFL-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 381.46, ALogP 3.42, HBA 6, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): O=C(CSc1ccc2nc(-c3ccccc3)cn2n1)Nc1cccc(F)c1
InChIKey: HQTMOJZCYTYQBS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.43, ALogP 4.27, HBA 5, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): COc1ccc(C)cc1N(C(=O)c1ccc(F)cc1)c1nc2ccccc2s1
InChIKey: RFLLVWDNASTDPW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.46, ALogP 5.73, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2
InChIKey: WLZCPFLNFVKKDY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.89, ALogP 4.06, HBA 5, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): CCC(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1
InChIKey: VHPMXIAITVEOMD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.2, ALogP 4.61, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): COC(=O)c1cc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)ccc1Cl
InChIKey: OOWFUNUMAYJALI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.95, ALogP 3.97, HBA 6, HBD 1, PSA 102.01, QED 0.48
Compound (SMILES): COCc1cc(C)nc2sc3c(c12)NC(c1ccc(O)cc1)N(c1ccc(OC)cc1)C3=O
InChIKey: LSQBMOLIILNKLV-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 461.54, ALogP 5.24, HBA 7, HBD 2, PSA 83.92, QED 0.42
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1NC(=O)C(C)C
InChIKey: SBNLTIUOWACTET-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.8, ALogP 3.9, HBA 4, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): CCCCCCCCCCOC(=O)C[n+]1c(COc2cccc(C)c2)n(C)c2ccccc21.[Cl-]
InChIKey: BAXOHKAJCQANSC-UHFFFAOYSA-M
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 451.63, ALogP 6.04, HBA 4, HBD 0, PSA 44.34, QED 0.17
Compound (SMILES): Nc1nc2ccc([N+](=O)[O-])c(N)c2s1
InChIKey: CVWJPFUAJJVCRP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 210.22, ALogP 1.37, HBA 6, HBD 2, PSA 108.07, QED 0.42
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc2c(NCc3ccncc3)ncnc21
InChIKey: NWHOVLFCTFZDAT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.79, ALogP 3.07, HBA 7, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1
InChIKey: QZHDSMUKIQMHDI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.49, ALogP 3.21, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): Cc1ccc(C(c2cc(Cl)c3cccnc3c2O)N2CCN(C)CC2)cc1
InChIKey: SMBVLTDYPBOIRN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.91, ALogP 4.24, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cnccn1
InChIKey: XGGQXNMQEPPXQY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.28, ALogP 2.22, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CCOCCCN1CC(C(=O)NCCc2ccc(C)cc2)CC1=O
InChIKey: UEOGBBLNWYEOOJ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.44, ALogP 1.93, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1
InChIKey: YISSDERVCVSJHT-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 343.45, ALogP 4.92, HBA 4, HBD 0, PSA 29.02, QED 0.52
Compound (SMILES): O=C1/C(=C/c2ccccn2)COc2ccccc21
InChIKey: DUDLXRUHPVUQFY-PKNBQFBNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.26, ALogP 2.74, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): CC(C)c1ccccc1NC(=O)CCc1nc2ccccc2s1
InChIKey: QPTDYUKROJWNGU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.45, ALogP 4.99, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1ccccc1OCCCc1c(C)n[nH]c1C.Cl
InChIKey: UHSROCIUJOLBPP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.34, ALogP 3.35, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)cn1
InChIKey: SIRMWZZLVGGOCA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.44, ALogP 2.23, HBA 7, HBD 2, PSA 109.76, QED 0.68
Compound (SMILES): COc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIKey: USKMRMLACRPNOC-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 468.46, ALogP 3.46, HBA 6, HBD 1, PSA 87.95, QED 0.42
Compound (SMILES): Cc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-]
InChIKey: JHDNKRWPGGXWQY-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.6, ALogP 5.08, HBA 3, HBD 0, PSA 30.18, QED 0.47
Compound (SMILES): CCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccco1
InChIKey: RAJJEPDKKSDUOD-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.46, ALogP 3.35, HBA 6, HBD 1, PSA 72.95, QED 0.79
Compound (SMILES): CCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3)nnc12
InChIKey: HEVNRMGCNLBWCB-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.43, ALogP 2.31, HBA 7, HBD 2, PSA 98.2, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(-c2ccccc2)cc1
InChIKey: FNOHOTFKHHKGGA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.5, ALogP 4.86, HBA 5, HBD 1, PSA 76.36, QED 0.44
Compound (SMILES): Cc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1
InChIKey: NPVNREXWYAALLF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.24, ALogP 3.04, HBA 4, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): CC(CNc1ccc([N+](=O)[O-])c2cccnc12)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: ADWIPVJBIDKVKS-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 480.36, ALogP 4.89, HBA 9, HBD 2, PSA 166.37, QED 0.34
Compound (SMILES): CC(C)N(c1ccccc1)c1ccc(NC(=O)CCl)cc1
InChIKey: JTAXNZDNUBCRFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.81, ALogP 4.41, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)Cn2nnc(-c3ccccc3Cl)n2)c1C
InChIKey: YRXCYSPLNWKIAX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.83, ALogP 3, HBA 7, HBD 1, PSA 102.76, QED 0.51
Compound (SMILES): Cc1ccc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: ZJDAQNFYFOYYGN-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 420.56, ALogP 3.14, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): COc1ccc(-c2c(C)sc(NC(=O)c3ccnn3C)c2C#N)cc1
InChIKey: QPSQPHLXEVIHPZ-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 352.42, ALogP 3.59, HBA 6, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2cccnc2)c(C)c1
InChIKey: UNEUPUXKCHOEPP-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 419.51, ALogP 3.95, HBA 7, HBD 1, PSA 85.84, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc(OCc3ccccc3)c(OC)c2[N+](=O)[O-])cc1OCc1ccccc1
InChIKey: WQYVBJJRTIHPBH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 556.62, ALogP 5.67, HBA 7, HBD 1, PSA 109.16, QED 0.16
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: WNUQZLLEIBNFQP-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.41, ALogP 2.75, HBA 7, HBD 2, PSA 111.96, QED 0.44
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2c(c(C)c1C#N)CCC2
InChIKey: PUJPOIHBALWYLW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.4, ALogP 2.36, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): O=S(=O)(CC(CN1CCCCC1)N1CCCCC1)c1ccc2ccccc2c1
InChIKey: GJUQNXFCNZTWKL-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 400.59, ALogP 3.95, HBA 4, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1
InChIKey: UTUVUYQDUYSUPW-JLHYYAGUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.58, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1
InChIKey: HDIWPUGGDFSBEL-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 419.92, ALogP 4.26, HBA 7, HBD 1, PSA 73.34, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)cc1
InChIKey: PBRCPUKRPJYRTF-WQRHYEAKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 388.4, ALogP 3.42, HBA 6, HBD 1, PSA 84.81, QED 0.51