lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)Oc1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: LSPKTCDNEYNTJW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.34, ALogP 4.48, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: AVYFASKSATVCEF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 571.36, ALogP 5.23, HBA 7, HBD 1, PSA 86.22, QED 0.32
Compound (SMILES): CCOCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O
InChIKey: DLZQKROHBZQIEC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.6, ALogP 2.65, HBA 6, HBD 1, PSA 97.71, QED 0.58
Compound (SMILES): CCCOc1ccc2cc(-c3ccccn3)c(=O)oc2c1
InChIKey: PAZIHTHAUMFBEB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.31, ALogP 3.64, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1
InChIKey: WBKTWLBGICMJFU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.5, ALogP 2.19, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nc2cccnc21
InChIKey: WLDFMBXILKIDBL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.36, ALogP 2.94, HBA 5, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): Cn1ncc(Cl)c1C(=O)NCc1ccco1
InChIKey: UMMQXFXVEYXMSL-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 239.66, ALogP 1.6, HBA 4, HBD 1, PSA 60.06, QED 0.89
Compound (SMILES): COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cc(C)cc(C)c3)c2=O)OCO4)cc1
InChIKey: NWWPGFWPUQHHBG-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 485.54, ALogP 4.61, HBA 7, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCOCC2)cc1C
InChIKey: NTCYCBGYXHAPMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): NNC(=O)c1ccc(Cn2cc(Br)c(N)n2)cc1
InChIKey: HDUULMLYSVOZAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.16, ALogP 0.88, HBA 5, HBD 3, PSA 98.96, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: QNOJLKGLAQYUCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.26, ALogP 3.8, HBA 3, HBD 0, PSA 51.21, QED 0.76
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)CC1
InChIKey: LAFOPMHWWXTMBE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 438.94, ALogP 2.77, HBA 7, HBD 1, PSA 97.56, QED 0.63
Compound (SMILES): CC1CCCN(c2ncnc3c2cnn3-c2ccc(F)cc2)C1
InChIKey: GPJWZRNZSUFHOY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.36, ALogP 3.19, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CN1C(=O)C(=CNc2ccc(N3CCOCC3)cc2)C(=O)N(C)C1=S
InChIKey: RYDVUNTWEJOXJJ-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 360.44, ALogP 1.03, HBA 6, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sccc2C(=O)NN(C)C)cc1
InChIKey: BTYZVZIJHQEAMH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.57, ALogP 3.32, HBA 6, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): CC(C)Cc1nc2[nH]nc(N)c2c2c1CCC2
InChIKey: YBCQZRZPQCTREM-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 230.31, ALogP 2.23, HBA 3, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): COc1ccc2c(C=O)c[nH]c2c1
InChIKey: JTEFJNIWWXTBMP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 175.19, ALogP 1.99, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2csnn2)cc1
InChIKey: PWTRGIODBDUYKU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.35, ALogP 3.19, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIKey: NPXFXKSFRQGRNO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.45, ALogP 3.85, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1C(=O)O
InChIKey: GWHOFAGGZDASIY-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 354.39, ALogP 3.57, HBA 4, HBD 3, PSA 91.57, QED 0.62
Compound (SMILES): Cc1cc2nc(C3CCN(CC4COc5ccccc5O4)CC3)[nH]c2cc1C
InChIKey: AFVPSEWUXQUXPL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 377.49, ALogP 4.2, HBA 4, HBD 1, PSA 50.38, QED 0.74
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCCC2
InChIKey: NDLUYNBMLNNIRV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.28, ALogP 2.6, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): CCCc1cc(C(N)=S)ccn1
InChIKey: VRDIULHPQTYCLN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 180.28, ALogP 1.67, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): O=C(CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21)NCc1ccco1
InChIKey: NRQVVVSFGCSTQQ-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 442.3, ALogP 4.09, HBA 4, HBD 1, PSA 74.91, QED 0.65
Compound (SMILES): C=CCN(CC=C)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: ZGXCULSRUGPOMX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.44, ALogP 3.83, HBA 3, HBD 1, PSA 28.4, QED 0.64
Compound (SMILES): Cc1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIKey: WJWGFBJKNPGBQS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.21, ALogP 1.21, HBA 4, HBD 0, PSA 59.92, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)cc1
InChIKey: AMECUNIKBFNRDL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 503.68, ALogP 4.5, HBA 8, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(Cc3ccco3)c(C)c12
InChIKey: ISHXVLZPDPGYPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.35, ALogP 3.66, HBA 4, HBD 0, PSA 44.37, QED 0.74
Compound (SMILES): COc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC
InChIKey: FGLWCBSGEYDKHZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 3.97, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)c5cc(Cl)ccc5n4)cc3)cc2)nc2ccc(Cl)cc12
InChIKey: ZEOPXPXWHJXKQU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 565.41, ALogP 8.49, HBA 4, HBD 2, PSA 100.38, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1
InChIKey: GBKJFUVFRQCRIH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.58, ALogP 3.84, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: DNCZUUJMPFAZIO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 477.55, ALogP 4.36, HBA 8, HBD 2, PSA 123.17, QED 0.38
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)NC(C)CC)c(O)c3c2)cc1
InChIKey: LBCKGKHGGGKUBU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.53, ALogP 3.67, HBA 6, HBD 3, PSA 117.62, QED 0.49
Compound (SMILES): CC1(C)Cc2cccc(C(=O)NCc3ccco3)c2O1
InChIKey: RJOALAAJAFNSIT-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 271.32, ALogP 2.92, HBA 3, HBD 1, PSA 51.47, QED 0.93
Compound (SMILES): COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: MPYJARCIIGQKFJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.79, ALogP 2.32, HBA 5, HBD 1, PSA 83.91, QED 0.64
Compound (SMILES): CN(C)c1nccc(Nc2ccccc2)c1C#N
InChIKey: CXYPCDAMGYSEGZ-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 238.29, ALogP 2.76, HBA 4, HBD 1, PSA 51.95, QED 0.89
Compound (SMILES): CCC(C(=O)O)n1nnc(-c2ccc(-c3ccc(OC)cc3)cc2)n1
InChIKey: JRNADSIBOUZAKH-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.37, ALogP 3.05, HBA 6, HBD 1, PSA 90.13, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc2ncnn12
InChIKey: NRCLELLRAKOLNL-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 264.21, ALogP 2.81, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: QJMRRVUJLMDPSV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.46, ALogP 1.38, HBA 8, HBD 0, PSA 92.01, QED 0.59
Compound (SMILES): COC(=O)c1ccc(NC(=O)COc2ccc(C3C(C#N)=C(N)Oc4c3ccc3ccccc43)cc2OC)cc1
InChIKey: SJDBXMDIPYRDSW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 535.56, ALogP 4.87, HBA 8, HBD 2, PSA 132.9, QED 0.32
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1cccnc1
InChIKey: QUJFOVNCHIYEMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.29, ALogP 2.67, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: URINUDSVUWHSHX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.47, ALogP 2.92, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: UBJUTGHXCSZJEN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.34, ALogP 2.61, HBA 6, HBD 1, PSA 94.84, QED 0.52
Compound (SMILES): COc1ccc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C#N)cc2c1
InChIKey: RBLHHCSNPJTWTO-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 436.51, ALogP 3.7, HBA 6, HBD 0, PSA 69.46, QED 0.57
Compound (SMILES): COc1cccc(Nc2nc3ccccc3n2C(C)C)c1
InChIKey: PMKQJTWLIQKKLB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.36, ALogP 4.37, HBA 4, HBD 1, PSA 39.08, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)CC1
InChIKey: XZVLUHLTACGHER-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 434.47, ALogP 1.97, HBA 9, HBD 0, PSA 107.23, QED 0.65
Compound (SMILES): COc1ccc(-c2c(C)oc3ccc(C)cc23)cc1
InChIKey: FXVQFWIQTJDXLZ-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 252.31, ALogP 4.73, HBA 2, HBD 0, PSA 22.37, QED 0.66
Compound (SMILES): CCC1C(=O)n2nc(-c3ccccc3)cc2N=C1C
InChIKey: WJPIOIJJNAXJCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 253.31, ALogP 3.32, HBA 4, HBD 0, PSA 47.25, QED 0.82
Compound (SMILES): Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: SMGZHCSEIBBFEJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Non-competitive inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis in presence of 100 to 500 uM NADP+
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 290.32, ALogP 2.72, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: PFGOEDQADFCIEU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 383.54, ALogP 2.77, HBA 4, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): Clc1cccc(C[n+]2cc(-c3ccccc3)n3c2CCC3)c1.[Br-]
InChIKey: HAZWNZCKFPKELT-UHFFFAOYSA-M
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 309.82, ALogP 4.09, HBA 1, HBD 0, PSA 8.81, QED 0.64
Compound (SMILES): CCc1nc(NCCc2ccccn2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: OZDPLNXCDXGQRB-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 377.43, ALogP 3.02, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1
InChIKey: VGTRNNSFHMSQFW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.37, ALogP 1.33, HBA 7, HBD 3, PSA 128.07, QED 0.61
Compound (SMILES): c1ccc(CCn2nnnc2C(c2ccccn2)N(Cc2ccco2)Cc2cccs2)cc1
InChIKey: BDTWTCUTUINKFM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.58, ALogP 4.76, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): Cc1ccc(Cn2c(CO)cnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIKey: BEGBMHBJPSVAGC-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 415.95, ALogP 4.42, HBA 5, HBD 2, PSA 67.15, QED 0.56
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-]
InChIKey: XXUXTMSTUXVEOG-DHZHZOJOSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 257.25, ALogP 1.8, HBA 4, HBD 1, PSA 96.03, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: FPWQWBNZAVUOKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.29, ALogP 1.97, HBA 5, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1
InChIKey: ULIGLIHRSYBAPR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.42, ALogP 2.72, HBA 6, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): CC(=O)c1ccc(NC(S)=NC2CCCC(C)C2C)cc1
InChIKey: CMTXYUCHBBPYJQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.46, ALogP 4.41, HBA 2, HBD 2, PSA 41.46, QED 0.38
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(Cl)cc3)CC21
InChIKey: ZLHHQNLXXKSDLR-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 342.78, ALogP 3.66, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1snnc1-c1ccccc1
InChIKey: CENHMPXIORHGRL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.83, ALogP 3.69, HBA 5, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCN(C)C1CCCCC1
InChIKey: REWVVUNLKDBCCG-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 451.56, ALogP 3.08, HBA 6, HBD 1, PSA 92.51, QED 0.63
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1
InChIKey: ZDJMLRLONVLBBO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 23249 nM (pChEMBL 4.630000114440918)
Descriptors: MW 413.59, ALogP 4.48, HBA 5, HBD 1, PSA 54.34, QED 0.5
Compound (SMILES): O=C(c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1)N1CCOCC1
InChIKey: WZIMSGKQNBWVLE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.46, ALogP 2.58, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(C)c3)c2)cc1
InChIKey: MRJTYAAQGXBCEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.44, ALogP 3.63, HBA 5, HBD 1, PSA 77.4, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1OC
InChIKey: QGSQTTWCNMOHFY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.26, ALogP 2.01, HBA 6, HBD 3, PSA 101.83, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)N1CC2(CCN(C(=O)c3ccncc3)CC2)C1
InChIKey: ASDWLZQFWSTVTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 2.85, HBA 3, HBD 1, PSA 65.54, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: FMYAUEBASXYHHB-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54697 nM (pChEMBL 4.26200008392334)
Descriptors: MW 352.39, ALogP 1.54, HBA 5, HBD 1, PSA 100.62, QED 0.88
Compound (SMILES): O=C1NC(=S)S/C1=C\c1coc2ccccc2c1=O
InChIKey: VOQKYYMMDXMDIG-YHYXMXQVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.34, ALogP 2.28, HBA 5, HBD 1, PSA 59.31, QED 0.64
Compound (SMILES): Cn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21
InChIKey: LUAKKOFCERIFEM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.39, ALogP 4.12, HBA 3, HBD 0, PSA 38.38, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(N(C)C)cc1[N+](=O)[O-]
InChIKey: ZCJRJKWPQUPUGP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.23, ALogP 1.62, HBA 4, HBD 1, PSA 75.48, QED 0.62
Compound (SMILES): CNC(S)=Nc1cc(OC)ccc1OC
InChIKey: JVBGNPPYXIWVPH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 226.3, ALogP 1.84, HBA 3, HBD 2, PSA 42.85, QED 0.47
Compound (SMILES): Cc1ccc(OCC(=O)NC2CCCC2)c(C)c1
InChIKey: RNUKVIKRAXOZBA-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 247.34, ALogP 2.74, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(=O)n(CC(=O)NC(C)(C)C)c2ccccc21
InChIKey: LOQPODZQECODAY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 360.46, ALogP 1.63, HBA 5, HBD 2, PSA 85.13, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2c(cc1Br)OCO2
InChIKey: LEJJLXGECDEQCR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.22, ALogP 2.82, HBA 7, HBD 1, PSA 103.8, QED 0.77
Compound (SMILES): O=C(CSc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: CNBQIHLKIMIGQQ-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 376.5, ALogP 3.2, HBA 4, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CCOc1cc(C2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O
InChIKey: FUTOZTYQOAOWBK-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 524.8, ALogP 6.35, HBA 4, HBD 2, PSA 78.45, QED 0.32
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCc3cccs3)c3ccccc3n2)cc1
InChIKey: CHFIKYPSNGATOY-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 389.48, ALogP 4.98, HBA 5, HBD 2, PSA 63.25, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)ccc1O
InChIKey: UDMOLZQVFAQLTH-CSKARUKUSA-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 359.42, ALogP 2.96, HBA 5, HBD 2, PSA 84.86, QED 0.42
Compound (SMILES): CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: SNHRLVCMMWUAJD-OMPPIWKSSA-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 476.59, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.57
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccco1
InChIKey: IRUDVBUNHMGDPT-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 391.45, ALogP 3.39, HBA 6, HBD 1, PSA 77.13, QED 0.4
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1ccccc1
InChIKey: HYQLDXYGOJREDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.37, ALogP 3.07, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): NNC(=O)c1ccc(COc2ccccc2)cc1
InChIKey: PVXRWARELOUENL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 242.28, ALogP 1.87, HBA 3, HBD 2, PSA 64.35, QED 0.49
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1cccc(Cl)c1
InChIKey: XKHZVWGSGZGLOH-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 279.72, ALogP 2.95, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCOC(=O)C(C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIKey: CSSPIWQNJFMNBN-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 383.36, ALogP 3.7, HBA 7, HBD 0, PSA 108.88, QED 0.28
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nnc1-c1ccccc1
InChIKey: JSGBABXJWJRSCY-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 512.62, ALogP 4.1, HBA 9, HBD 2, PSA 132.01, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2[nH]ncc2[N+](=O)[O-])cc1
InChIKey: AQIDIQYNSPJQPM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.23, ALogP 1.58, HBA 5, HBD 2, PSA 110.15, QED 0.64