lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1sccc1N=C(S)N1CC(C)CC(C)C1
InChIKey: BWWWGDFIGWAUCM-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 312.46, ALogP 3.43, HBA 4, HBD 1, PSA 41.9, QED 0.39
Compound (SMILES): CC1(C)COC(c2cccc(C3=NC(C)(C)CO3)n2)=N1
InChIKey: LIZRUWREHHNUAG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.34, ALogP 2.19, HBA 5, HBD 0, PSA 56.07, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N3CCOCC3)n2)cc1
InChIKey: FMDJTFHEEUDISU-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 459.45, ALogP 2.19, HBA 7, HBD 0, PSA 98.69, QED 0.61
Compound (SMILES): N#CC1=C2SCCN2C(=O)C(C#N)C12CCCCC2
InChIKey: GGSWTWGDZHIJTB-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 273.36, ALogP 2.4, HBA 4, HBD 0, PSA 67.89, QED 0.68
Compound (SMILES): COCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: PXMVRGDBWLEKHX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.42, ALogP 3.02, HBA 7, HBD 1, PSA 92.26, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)CN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1
InChIKey: DVHGYRZEJOGUCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.56, ALogP 3.88, HBA 6, HBD 1, PSA 81.39, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1
InChIKey: AKKOWXCQWLIXDN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.52, ALogP 1.04, HBA 8, HBD 1, PSA 119.71, QED 0.55
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: DNEDSQODYYQZCI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.28, ALogP 2.51, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): Nc1ccccc1C(=O)OCCc1ccccc1
InChIKey: PXWNBAGCFUDYBE-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 241.29, ALogP 2.67, HBA 3, HBD 1, PSA 52.32, QED 0.66
Compound (SMILES): COCCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIKey: OWDRKYIEOMMTCJ-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 400.45, ALogP 2.52, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): N#Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIKey: IDUIJQUMAWSKLT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.32, ALogP 3.52, HBA 5, HBD 0, PSA 71.82, QED 0.53
Compound (SMILES): CC(=O)c1cccc(NC(S)=Nc2ccn(Cc3cccc4ccccc34)n2)c1
InChIKey: WAKZSBGOYYJGCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.51, ALogP 5.32, HBA 4, HBD 2, PSA 59.28, QED 0.21
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nccn2C)c2cc(C)ccc21
InChIKey: IZGOPRAATZNWCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.48, ALogP 4.05, HBA 4, HBD 0, PSA 38.13, QED 0.79
Compound (SMILES): CCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIKey: KWWLBLZQDXFRTA-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 336.21, ALogP 1.98, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc3cccnc3n2C)c1
InChIKey: MJNTWOVNJQBXNX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.42, ALogP 2.72, HBA 7, HBD 1, PSA 78.27, QED 0.68
Compound (SMILES): N#CC(C#N)=NNc1ccc2cn[nH]c2c1
InChIKey: KBHJCKDSZFMKDB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 210.2, ALogP 1.38, HBA 5, HBD 2, PSA 100.65, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C=C(/C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1
InChIKey: DRUILLMXENUEEA-NVMNQCDNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.27, ALogP 4.53, HBA 5, HBD 0, PSA 51.02, QED 0.48
Compound (SMILES): COc1ccccc1-c1nc2cc(NC(=O)c3ccccc3Cl)ccc2o1
InChIKey: WSNWCDPFMPTQJO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.82, ALogP 5.41, HBA 4, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): N#Cc1ccccc1NC(=O)C(=O)NCCc1csc2nc(-c3cccc(F)c3)nn12
InChIKey: HIZPJBYYGBAXNF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.46, ALogP 2.77, HBA 7, HBD 2, PSA 112.18, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: SMYKWAHLLQXBJO-OOAIBONUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 420.56, ALogP 0.49, HBA 6, HBD 6, PSA 137.38, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2CCn1c(=O)oc2ccccc21
InChIKey: RGLOBPGMAKTDCR-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 410.43, ALogP 4.35, HBA 7, HBD 0, PSA 75.08, QED 0.43
Compound (SMILES): O=C(COC(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)cc1
InChIKey: DFVWXOGFHVSZIU-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 428.24, ALogP 4.33, HBA 5, HBD 1, PSA 85.61, QED 0.47
Compound (SMILES): CCC1=C(C[C@H]2NCCc3ccccc32)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C1
InChIKey: HDIJLRXRAJUXQB-JWQCQUIFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.58, ALogP 4.99, HBA 4, HBD 1, PSA 33.73, QED 0.69
Compound (SMILES): COC(=O)c1c(SCC(=O)Nc2cc(F)ccc2F)[nH]c2ccc(C)cc2c1=O
InChIKey: HSNUAJXCUMQCTA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.42, ALogP 3.63, HBA 5, HBD 2, PSA 88.26, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1
InChIKey: JYAMBBTVLHYDST-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.95, ALogP 2.14, HBA 5, HBD 5, PSA 142.75, QED 0.19
Compound (SMILES): Fc1ccc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)cc1
InChIKey: ZUPPEAAJSNIYNW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.36, ALogP 3.13, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): CC(C)Cc1cc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)[nH]n1
InChIKey: NZSATHJSNPZPKH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.5, ALogP 4.44, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccs2)no1
InChIKey: ZOHVEKOXIHPTKD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 406.42, ALogP 4.57, HBA 7, HBD 1, PSA 96.78, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccncc1
InChIKey: QCTWLWAZPOQXEK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.33, ALogP 2.94, HBA 3, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)c1
InChIKey: WYZKSTKZWAQPQP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.43, ALogP 3.75, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: PKKWIUGCNKBRDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.3, ALogP 4.32, HBA 4, HBD 1, PSA 64.63, QED 0.49
Compound (SMILES): COc1cc(C(=O)OCc2cc3ccccc3nc2O)cc(OC)c1OC
InChIKey: WFQKQXFIJQAGTD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.37, ALogP 3.32, HBA 7, HBD 1, PSA 87.11, QED 0.67
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2F)c1
InChIKey: GIUMGIOTJZLCCG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.25, ALogP 3.09, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC1(C)Cc2ccccc2C(N)=C1C#N
InChIKey: DCIGSJPKACVERN-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 198.27, ALogP 2.46, HBA 2, HBD 1, PSA 49.81, QED 0.7
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccn2)c(Cl)cc1Cl
InChIKey: GJZHWSSHQWHWHG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.22, ALogP 3.18, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)c1
InChIKey: OBUAPJQWPKWBCT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.51, ALogP 2.54, HBA 9, HBD 2, PSA 101.66, QED 0.6
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1
InChIKey: VYPROLYHQILAGO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.5, ALogP 1.49, HBA 6, HBD 2, PSA 113.5, QED 0.51
Compound (SMILES): N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1CCCO
InChIKey: YHAIVNPEHNVLGO-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 397.44, ALogP 0.42, HBA 8, HBD 3, PSA 121.71, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIKey: YGQFGOMGAQTAEO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.83, ALogP 5.03, HBA 3, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Cc1nnc(C)c2c(C)n(Cc3ccc4c(c3)OCO4)c(C)c12
InChIKey: FZWJLKBNAWASAG-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 309.37, ALogP 3.44, HBA 5, HBD 0, PSA 49.17, QED 0.73
Compound (SMILES): Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1
InChIKey: ZMKIOGXWSZVEDE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.37, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=c1c2ccccc2nc(CN2CCOCC2)n1-c1ccccc1F
InChIKey: PPBLZEXGCHSEIF-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 339.37, ALogP 2.36, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIKey: WZGKYBPDQNIVHB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.38, ALogP 3.17, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1cc(C)nn1C
InChIKey: BYWDKAUWVAWRLB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.39, ALogP 1.59, HBA 5, HBD 3, PSA 80.54, QED 0.35
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(C)=O)cc1OC
InChIKey: KDDBECMXUDYTPB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.28, ALogP 1.36, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(S)=NCC3CCCO3)CC2)c1
InChIKey: GCEIBLLNWJRDPK-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 373.44, ALogP 3.29, HBA 3, HBD 1, PSA 28.07, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2ccc(O)c(OCC)c2)N=C1C
InChIKey: KTNAPNIHSJAMLX-XYOKQWHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.34, ALogP 2.98, HBA 6, HBD 2, PSA 88.35, QED 0.82
Compound (SMILES): CCC(=O)NCCn1c(C)cc2ccccc21
InChIKey: XPSXNFMXKDKSLZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 230.31, ALogP 2.48, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): COC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIKey: NEJXBAANLOXDNA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.37, ALogP 2.53, HBA 5, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): Cn1cnnc1SCC(=O)c1ccc2c(c1)OCO2
InChIKey: UFOVFQCRKXZXDA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 277.31, ALogP 1.52, HBA 7, HBD 0, PSA 66.24, QED 0.62
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccccc3C)[nH]n2)c1
InChIKey: ZLYRBPNNXMKKGJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.33, ALogP 4.07, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CCN(CCc1ccccc1)C2
InChIKey: NZDPZXCOAQRBSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.64, ALogP 5.56, HBA 5, HBD 2, PSA 53.93, QED 0.21
Compound (SMILES): COc1ccc(-c2coc3c(OC)c(OC)cc(O)c3c2=O)cc1
InChIKey: WVKDAMAQNQRJFP-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 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): Cc1ccnc(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c1
InChIKey: JCNWOKRDGVYXPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.43, ALogP 2.93, HBA 6, HBD 0, PSA 85.16, QED 0.48
Compound (SMILES): CCc1ccn2cc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: MBTMOASDDVMTLT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.3, ALogP 3.29, HBA 4, HBD 0, PSA 35.76, QED 0.71
Compound (SMILES): CC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: NPLRAWOBYDIQOC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.37, ALogP 3.6, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1
InChIKey: QFKXCAKWBIPKJK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.53, ALogP 4.7, HBA 8, HBD 0, PSA 90.03, QED 0.27
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc2c(c1)nnn2C
InChIKey: OQXHJDNTOCLUMB-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.32, ALogP 2.62, HBA 5, HBD 2, PSA 81.07, QED 0.78
Compound (SMILES): CCCNC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C
InChIKey: QVSPZAXYPFAMRT-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 397.48, ALogP 2.88, HBA 7, HBD 1, PSA 90.64, QED 0.63
Compound (SMILES): CCc1c(C)nc(SCC(=O)c2ccc(C)c(C)c2)nc1O
InChIKey: YYXQQJFDAGJJER-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.43, ALogP 3.64, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O
InChIKey: ZDFOCDTXDPKJKA-WJOKGBTCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 651.86, ALogP 7.42, HBA 8, HBD 1, PSA 131.42, QED 0.03
Compound (SMILES): CCN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: BKLRYSAYQMEZLZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.45, ALogP 2.06, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1cccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)c1OC
InChIKey: BTUMOWRNTWHJOB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.51, ALogP 2.16, HBA 8, HBD 1, PSA 108.39, QED 0.56
Compound (SMILES): CCOc1ccc(-n2nc3c(O)nnc(C)c3c2C)cc1
InChIKey: LMFINNLLXCATRW-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 284.32, ALogP 2.54, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2SC)no1
InChIKey: WUNROTRAZZYREW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.36, ALogP 3.6, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)o1)N1CCOCC1
InChIKey: XPPLSYKDWOAJAT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.39, ALogP 1.61, HBA 6, HBD 0, PSA 68.46, QED 0.78
Compound (SMILES): COc1ccc(-n2nc3cc(N)c(Br)cc3n2)cc1
InChIKey: FXGREXBKJAPGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.16, ALogP 2.77, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Br)cc2)cc1
InChIKey: UPLOOXVHNSOWCH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 519.4, ALogP 5.01, HBA 4, HBD 2, PSA 88.26, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1ccc2c(c1)OCCO2)C1CCCC1
InChIKey: DTYMTGIMKZFPIK-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 437.54, ALogP 3.89, HBA 5, HBD 1, PSA 80.76, QED 0.77
Compound (SMILES): O=C(NO)c1ccc(OC(F)F)cc1
InChIKey: FWRXDRYCPUODPN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 29538 nM (pChEMBL 4.53000020980835)
Descriptors: MW 203.14, ALogP 1.41, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): Nc1nc(Nc2ccccc2)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIKey: OLTOSXBUUDJQBB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.36, ALogP 3.32, HBA 7, HBD 3, PSA 119, QED 0.47
Compound (SMILES): COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCC2
InChIKey: ITTIIEUOMHMQAO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.46, ALogP 3.41, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): CCCCN(CC)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGLNPEAYMDMHCT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.4, ALogP 4.62, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1Cl)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1
InChIKey: MSLAPUVHAQOMIR-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 567.48, ALogP 7.3, HBA 8, HBD 0, PSA 70.3, QED 0.13
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnc3cc(-c4ccc(Cl)cc4)nn13)CO2
InChIKey: QSJXDCNHPMCFTM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.81, ALogP 4.92, HBA 4, HBD 0, PSA 39.42, QED 0.49
Compound (SMILES): CN(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: NTSBNWBORJDXDQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.36, ALogP 0.83, HBA 8, HBD 0, PSA 74.29, QED 0.71
Compound (SMILES): FC(F)(F)c1nc2ccccc2c2nc3ccccc3n12
InChIKey: LTFQPQOHQSKMQL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 287.24, ALogP 4.05, HBA 3, HBD 0, PSA 30.19, QED 0.49
Compound (SMILES): CCN1CCN(c2ncnc3c2cnn3-c2cc(Cl)ccc2C)CC1
InChIKey: OYQKABWICONXNF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.86, ALogP 2.92, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2
InChIKey: RSAQARAFWMUYLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.5, ALogP 3.17, HBA 4, HBD 0, PSA 39.15, QED 0.81
Compound (SMILES): COc1ccc(Nc2cc(C)c3cc(NC(=O)Cc4c(F)cccc4Cl)ccc3n2)cc1
InChIKey: NDTCXPRNOBXFKE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.91, ALogP 6.27, HBA 4, HBD 2, PSA 63.25, QED 0.36
Compound (SMILES): C=C/C(C)=C/CC1C(=C)CCC2C(C)(C(=O)O)CCCC12C
InChIKey: YGBZFOQXPOGACY-RIYZIHGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.46, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCC3CCCCO3)no2)c(Cl)c1
InChIKey: YTFJJXPHQXGQON-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.83, ALogP 3.21, HBA 6, HBD 1, PSA 82.82, QED 0.79
Compound (SMILES): CC(=O)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: XMWJEFHMMZUNES-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.74, ALogP 3.97, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCOC(=O)c1nnc2cc(-c3ccccc3)nn2c1C
InChIKey: LEXSJFGRMWIXBS-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 282.3, ALogP 2.28, HBA 6, HBD 0, PSA 69.38, QED 0.69
Compound (SMILES): CCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2
InChIKey: KLUQYCVXCCUWRG-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 401.56, ALogP 3.37, HBA 6, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): C[C@](N)(CCP(=O)(O)O)C(=O)O
InChIKey: HONKEGXLWUDTCF-YFKPBYRVSA-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 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.44
Compound (SMILES): Clc1ccc(SCCOCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: GAZPHYYAWBGAEU-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 313.89, ALogP 4.32, HBA 3, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JJGLDZUABHRMDJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.51, ALogP 1.95, HBA 4, HBD 2, PSA 92.34, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3cc(C)on3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIKey: BMLWQDLTWDMAKH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.5, ALogP 2.03, HBA 10, HBD 1, PSA 124.91, QED 0.36
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1
InChIKey: PQSDLSFRVKSOAK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 3.17, HBA 6, HBD 0, PSA 61.19, QED 0.48
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)C(=O)N1CCCCC1
InChIKey: MEYBMOGMGNVNTJ-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 388.25, ALogP 1.92, HBA 4, HBD 2, PSA 87.74, QED 0.61