lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIKey: RKTAVQJMPBYOOQ-VBOOUTDYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 532.6, ALogP 4.8, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: CULSAAANTMTVNI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.46, ALogP 3.9, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)o1
InChIKey: YRKAJCPZVCIZEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.72, ALogP 3.1, HBA 4, HBD 0, PSA 58.95, QED 0.82
Compound (SMILES): CN(CC(=O)Nc1nnc(S)s1)S(=O)(=O)c1cccc2cccnc12
InChIKey: ZIBPXXPCKBUYLU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.49, ALogP 1.63, HBA 8, HBD 2, PSA 105.15, QED 0.5
Compound (SMILES): N=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1
InChIKey: SILRXERXOYEGDE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 374.61, ALogP 3.49, HBA 5, HBD 2, PSA 84.3, QED 0.37
Compound (SMILES): Oc1cnn(-c2ccccc2)c1
InChIKey: PAIIFXHEHLRVNC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 160.18, ALogP 1.58, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): O=c1cc(COc2ccc(Cl)cc2Cl)nc2scc(-c3ccccc3)n12
InChIKey: QNNATCSVCJVBFD-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 403.29, ALogP 5.31, HBA 5, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): CCCCOc1ccc(-c2nnn(CCC(=O)N3CCOCC3)n2)cc1
InChIKey: QSASZDOECGNOLZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.43, ALogP 1.77, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccnc1Nc1ccc(Cl)c(Cl)c1
InChIKey: IAVSPSVAYDFADN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.19, ALogP 2.78, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): COc1ccccc1C(=O)Nc1nsc(-c2ccccc2)n1
InChIKey: HEZFVZZTHXEKJK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(OC)cc4)ccc3n2C(C)C)CC1
InChIKey: XUVOEKZZGXXJJI-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 479.58, ALogP 4.15, HBA 7, HBD 1, PSA 88.93, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: XBCLWKIZCRXDNG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.59, ALogP 4.51, HBA 7, HBD 3, PSA 113.44, QED 0.35
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2
InChIKey: ANPDPFTYZFBREO-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 409.47, ALogP 2.5, HBA 8, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): CN(C)CC1c2ccccc2CSc2ccccc21.Cl
InChIKey: NGGLAOUIXGGBFF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.41, ALogP 3.99, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1ccccc1C(=O)OC
InChIKey: XSMUAAHGNWAWMO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.4, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): Cc1cccc(OCC(O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)c1.Cl
InChIKey: JKGZKWVMKCYRBG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.48, ALogP 3.72, HBA 5, HBD 2, PSA 63.17, QED 0.51
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)Nc4ccc(F)cc4)c3C2=O)cc1
InChIKey: KVSYKILCNKQTFS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.39, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: KIADRUUKZYUBJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.39, ALogP 3.33, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCCCCC1
InChIKey: LJIQJJVIEDLDCD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.43, ALogP 3.95, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1
InChIKey: PXABABPKHDMQPP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.55, ALogP 5.03, HBA 7, HBD 1, PSA 97.8, QED 0.31
Compound (SMILES): O=C(O)CSSCC(=O)O
InChIKey: DLLMHEDYJQACRM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 182.22, ALogP 0.54, HBA 4, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(Cl)cn1
InChIKey: PHXANJVXJQQMHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.14, ALogP 3.41, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(CCSC)NC3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIKey: YGZICXHXLWTFPR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.64, ALogP 2.2, HBA 7, HBD 1, PSA 91.31, QED 0.64
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc(-c3cc(C)no3)s2)cc1
InChIKey: HYRXCDNDFOIUAR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.48, ALogP 3.94, HBA 6, HBD 0, PSA 72.64, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: MVLGQUQJNXHVDN-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 372.45, ALogP 3.22, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1CCOCC1.O=C(O)C(=O)O
InChIKey: XBGDBHGCHZEAEH-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 406.48, ALogP 3.39, HBA 6, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c1
InChIKey: DJUKKTLAOTXVJG-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 332.35, ALogP 1.47, HBA 10, HBD 0, PSA 117.45, QED 0.52
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N(Cc3nccn3C)C(C)C)no2)c2ccccc12
InChIKey: NKAYHYXLORBALQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 0, PSA 82.62, QED 0.41
Compound (SMILES): CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: YSIUMUIOXPZLTP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 468.66, ALogP 3.47, HBA 10, HBD 3, PSA 122.89, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)sc2nc(-c3ccccc3)cn12
InChIKey: IXRVOAYFKBIZKI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.41, ALogP 2.84, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CCN(C(c2ccccc2)c2ccccc2)CC3)cc1
InChIKey: AMUICTNOQMUHHP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.61, ALogP 5.8, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1
InChIKey: GUNLMFXHJRNSJZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 2.35, HBA 6, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): COc1ccccc1N
InChIKey: VMPITZXILSNTON-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 2508 nM (pChEMBL 5.599999904632568)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): CCCn1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C
InChIKey: NLTAPVVYKCEZDS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.4, ALogP 3.83, HBA 6, HBD 0, PSA 70.15, QED 0.61
Compound (SMILES): O=C(Nc1nccs1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YYFWSLAOKLGGFW-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 342.83, ALogP 2.74, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N(C)N)c1S(C)(=O)=O
InChIKey: BVVQAYWIIQPCDG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.38, ALogP 1.77, HBA 5, HBD 1, PSA 76.29, QED 0.69
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1ccccc1C(C)C
InChIKey: XWMOSCSMYMNAND-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.47, ALogP 4.8, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccccc1Cl
InChIKey: CSJUVXOLRGMDOM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.82, ALogP 4.5, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN(Cc3ccccc3)C(C)C)c2)on1
InChIKey: VCXXMNQOUSPJKX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 441.6, ALogP 4.54, HBA 5, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): Fc1ccccc1Cc1noc(CN2CCC(OCc3cccnc3)CC2)n1
InChIKey: YTRQLJZVVUVRME-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.44, ALogP 3.38, HBA 6, HBD 0, PSA 64.28, QED 0.62
Compound (SMILES): C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccco1
InChIKey: YGKXCLDSTQPVSC-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 457.61, ALogP 4.37, HBA 9, HBD 1, PSA 85.84, QED 0.28
Compound (SMILES): c1nc2n(n1)C1=C(CCCC1)C1(CCCCC1)N2
InChIKey: TXFUBWVBNGSLEH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.34, ALogP 3.19, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): CCCCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1
InChIKey: TWBVYHCPGSIMQM-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 320.46, ALogP 2.74, HBA 3, HBD 1, PSA 55.56, QED 0.65
Compound (SMILES): CCCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Br)ccc21
InChIKey: HJUZQYJAKLVYKE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.29, ALogP 4.31, HBA 2, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1
InChIKey: AXBIALVJPYXKJH-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 333.41, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): NC(=O)C1CCN(C(=O)c2cc3c(s2)CCCC3)CC1
InChIKey: NSVQGQOYPMJXTI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 292.4, ALogP 1.96, HBA 3, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): O=c1nc2n(c3c1oc1ccccc13)Cc1ccccc1-2
InChIKey: NLYAPISIRYMUHU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.28, ALogP 3.17, HBA 4, HBD 0, PSA 48.03, QED 0.44
Compound (SMILES): CCn1cc(S(=O)(=O)CC(=O)Nc2cc(C)on2)c2ccccc21
InChIKey: JXDVEIUJFGZLPR-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.4, ALogP 2.37, HBA 6, HBD 1, PSA 94.2, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)c(C)c1
InChIKey: NWNPQCQQUIQTQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.6, ALogP 4.57, HBA 6, HBD 1, PSA 76.88, QED 0.65
Compound (SMILES): O=C(Sc1cccc2cccnc12)c1ccc(F)cc1
InChIKey: OUHDNMKXFLABLF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 4.31, HBA 3, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)c1oc2c(c1C)-c1nn(Cc3cccc(Cl)c3)cc1CC2
InChIKey: KNTTYDSOBRXAAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.92, ALogP 5.81, HBA 4, HBD 1, PSA 60.06, QED 0.44
Compound (SMILES): O=c1c2ccccc2cnn1-c1nc2ccccc2[nH]1
InChIKey: NIVVPIQJPNSGGS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 262.27, ALogP 2.26, HBA 4, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): Br.COCCCN1Cc2ccccc2C1=N
InChIKey: IPAJWDGMOYHSSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 204.27, ALogP 1.86, HBA 2, HBD 1, PSA 36.32, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1OC
InChIKey: BYDLFROSZXHRPY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 422.87, ALogP 5.35, HBA 5, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1
InChIKey: COXCBWOJSMPVTM-YGKHEXJFSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 688.82, ALogP 7.65, HBA 8, HBD 0, PSA 95.89, QED 0.07
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1
InChIKey: QEYYAYQKHYDCLF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.44, ALogP 4.5, HBA 4, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): CC(C)OC(=O)c1cc2c(O)nc(C(Cl)(Cl)Cl)nc2o1
InChIKey: PDSMVEBAFOOQQP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.56, ALogP 3.32, HBA 6, HBD 1, PSA 85.45, QED 0.67
Compound (SMILES): Nc1ncnc(Oc2ccccc2F)c1[N+](=O)[O-]
InChIKey: XRSVZZKDEGCQMC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.19, ALogP 1.9, HBA 6, HBD 1, PSA 104.17, QED 0.66
Compound (SMILES): COc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1
InChIKey: ZSSGEUBQWDKNCU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.36, ALogP 3.96, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)/C(=C/c2ccco2)S1
InChIKey: ZWSPHOGMDVRJAJ-WQLSENKSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.76, ALogP 4.65, HBA 4, HBD 1, PSA 54.6, QED 0.88
Compound (SMILES): CC1CCCCC1NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O
InChIKey: OMUGRPAXPCUJSF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.54, ALogP 3.08, HBA 5, HBD 1, PSA 67.23, QED 0.84
Compound (SMILES): Cc1cc(C)n(-c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)cnn23)n1
InChIKey: DACZBOYWWZCEKH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.9, ALogP 5.15, HBA 5, HBD 0, PSA 48.01, QED 0.48
Compound (SMILES): CC(NC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: YYARFBVBJPGYIR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.43, ALogP 2.23, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIKey: XNYOSZYEZSURFL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 466.56, ALogP 3.22, HBA 6, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): CCOC(=O)CN1C(=O)SC(Nc2ccc(C)cc2)C1=O
InChIKey: CLVIQANSXNCLAD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.36, ALogP 1.99, HBA 6, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)cc1
InChIKey: LKNXXDWPLADMSD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.59, ALogP 3.66, HBA 6, HBD 1, PSA 95.91, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3cc(C(=O)NCCCOC(C)C)ccc3c(=O)n2Cc2ccco2)no1
InChIKey: ZGLKYCFPSWXZSJ-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 539.61, ALogP 3.61, HBA 10, HBD 2, PSA 141.49, QED 0.16
Compound (SMILES): COc1ccc(-n2cnc(N)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: CMNCXFJVZMACFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.32, ALogP 2.6, HBA 7, HBD 1, PSA 113.28, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1CSc1nc2ccccc2s1
InChIKey: YMLKRZCJZALYNQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 301.39, ALogP 4.29, HBA 4, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(N)=O)cc1
InChIKey: SWXDQRSZGMPGIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.5, ALogP 3.12, HBA 7, HBD 1, PSA 103.26, QED 0.64
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIKey: LADAQJZXHQNBLN-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. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 418.56, ALogP 2.1, HBA 5, HBD 1, PSA 84.3, QED 0.78
Compound (SMILES): c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: MELKBKVKSUEZMJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.3, ALogP 2.67, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): O=C(O)CN1CCN(Cc2ccccc2)C1=O
InChIKey: MMORIWCAQRDZOJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.25, ALogP 1.01, HBA 2, HBD 1, PSA 60.85, QED 0.85
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccccc1
InChIKey: KDGRLHBTRZLLKD-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 318.35, ALogP 3.33, HBA 5, HBD 1, PSA 81.47, QED 0.5
Compound (SMILES): CN(C)c1nnnn1-c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: DXKFZDMRHTZIHP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.75, ALogP 3.59, HBA 7, HBD 0, PSA 68.96, QED 0.68
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)NCCc3ccc(Cl)cc3)c2n1
InChIKey: CASJEHRWVCYLGU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.78, ALogP 3.6, HBA 4, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: ZVOCMQBKGMSPSX-ZSOIEALJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3067.56 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.8, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.46
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2cccc(Cl)c2)o1
InChIKey: GGXXTZOWDILDSU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.8, ALogP 4.17, HBA 5, HBD 1, PSA 69.93, QED 0.69
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: XFBHYCPLYBMPEN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 501.56, ALogP 3.64, HBA 6, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: WABFRDGZSSCJPD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): CCC1(C)Cc2ccccc2C(S)=N1
InChIKey: ZMUHKQKYSOBNTH-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 205.33, ALogP 3.09, HBA 1, HBD 1, PSA 12.36, QED 0.68
Compound (SMILES): Cl.O=C(CN1CCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIKey: BGZCXBDGEFGFTC-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.3, ALogP 2.02, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccc(Br)s1
InChIKey: QCJNVVVGENRLKK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.25, ALogP 4.48, HBA 5, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): Cc1c(C)c(C)c2[nH]c(S)nc2c1C
InChIKey: WWDNLCITBFQBSH-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 206.31, ALogP 3.09, HBA 2, HBD 2, PSA 28.68, QED 0.64
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: IGZYBDAUIOLYGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.46, ALogP 4.09, HBA 4, HBD 0, PSA 66.65, QED 0.51
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC
InChIKey: IVXJAXDNDTZWLE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.33, ALogP 0.48, HBA 5, HBD 2, PSA 88.1, QED 0.79
Compound (SMILES): COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC
InChIKey: QTONADJRKVNJPT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.45, ALogP 3.54, HBA 8, HBD 1, PSA 109, QED 0.42
Compound (SMILES): CCCC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: GZWTXKQVEFGEGV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.47, ALogP 2.68, HBA 7, HBD 0, PSA 80.29, QED 0.78
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: KRGAJFGMAHYAOE-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.37, ALogP 0.94, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): CC(C)C1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccccc1
InChIKey: XANBEVHQLOSTKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.55, ALogP 5.96, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: OJENVBWGZAMKEC-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 339.78, ALogP 5.05, HBA 3, HBD 1, PSA 59.31, QED 0.68
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cccs2)cc1
InChIKey: JZGXMDLRKYMDRH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.42, ALogP 3.39, HBA 6, HBD 0, PSA 76.82, QED 0.69
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(Br)c1
InChIKey: JUCUPCWNKKCUDA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.3, ALogP 4.93, HBA 4, HBD 2, PSA 80.57, QED 0.57