lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCc2ccccc21
InChIKey: UXBPHWJNNYAQPS-SOFGYWHQSA-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 318.2, ALogP 4.6, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2)c1
InChIKey: XILHDQPIUMONQG-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 428.95, ALogP 4.83, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): CCOC(=O)C1C(=O)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OCC
InChIKey: WBLNACKCVLIIFL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.46, ALogP 1.43, HBA 7, HBD 2, PSA 131.51, QED 0.5
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1
InChIKey: XFFJOHLHQIRZMK-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 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.48, ALogP 3.26, HBA 6, HBD 1, PSA 94.17, QED 0.61
Compound (SMILES): O=C(/C=C/c1cc[n+](CC(=O)c2ccc3cccc4c3c2CC4)cc1)c1ccc2cccc3c2c1CC3.[Br-]
InChIKey: OJMHTYQOJQGAGB-OYXUYBEVSA-M
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 480.59, ALogP 6.26, HBA 2, HBD 0, PSA 38.02, QED 0.16
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: VTWOMHOCNVJPET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.96, ALogP 4.53, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccccc1F
InChIKey: REOUSSGUTFKMAI-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Br.Clc1ccc2nc(CN3CCCc4ccccc43)cn2c1
InChIKey: CARLSXVWFPWVJT-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.79, ALogP 3.94, HBA 3, HBD 0, PSA 20.54, QED 0.71
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC
InChIKey: GHFPSJBDOMRIEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.61, ALogP 2.69, HBA 8, HBD 1, PSA 89.05, QED 0.55
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: FVHPVRJOGVLGHY-ONEGZZNKSA-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 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 374.7, ALogP 3.54, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): CCOc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
InChIKey: NJQFVNLYKBXBNK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.44, ALogP 2.9, HBA 6, HBD 1, PSA 77.68, QED 0.78
Compound (SMILES): Cc1c(-c2ccnc3cc(C(=O)O)nn23)cnn1C
InChIKey: ZKGJXIZZNSDXSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.25, ALogP 1.14, HBA 6, HBD 1, PSA 85.31, QED 0.74
Compound (SMILES): CN(c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1)C1CCCCC1
InChIKey: QWLQYXBHOYOBQL-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 409.49, ALogP 2.09, HBA 8, HBD 0, PSA 82.13, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nc(NCC3CCCO3)n2)cc1
InChIKey: POEJNBCTRBLOCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 3.98, HBA 4, HBD 1, PSA 47.04, QED 0.91
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIKey: XBMAMEIOODCOIC-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 484.94, ALogP 4.78, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): Cc1ccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1
InChIKey: YFDPXMOQHOLGFF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.58, ALogP 3.69, HBA 7, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1ccccc1Cl
InChIKey: HPHDKXHUWUKZDT-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9596 nM (pChEMBL 5.019999980926514)
Descriptors: MW 286.76, ALogP 3.56, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: WGYDGVPXPLIPIR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.47, ALogP 5.29, HBA 5, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): COc1ccc2sc(C)[n+](C)c2c1.[I-]
InChIKey: CCYQXLMQIMFANU-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 194.28, ALogP 2.04, HBA 2, HBD 0, PSA 13.11, QED 0.63
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1
InChIKey: VHPNPYTYAUDYFA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.49, ALogP 2.95, HBA 5, HBD 2, PSA 71.42, QED 0.85
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3cccs3)o2)cc1
InChIKey: ALKYSSXVMHJAFX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.41, ALogP 3.78, HBA 7, HBD 0, PSA 65.22, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1
InChIKey: BSHMBAHJMWWVFR-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.45, ALogP 1.81, HBA 7, HBD 2, PSA 136.23, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(-c4ccncc4)o3)c3ccccc3n2)cc1
InChIKey: AIWNODOLOXTCLJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.41, ALogP 5.02, HBA 6, HBD 0, PSA 73.93, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nnc(N(CC)C(=O)C3CCC3)s2)cc1
InChIKey: CCKOSFAJXZHVDT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.44, ALogP 3.76, HBA 5, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): Cc1nn2c(NCc3ccccn3)cc(C(C)C)nc2c1-c1ccccc1
InChIKey: RMGILKZSADYARH-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 357.46, ALogP 4.84, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccco4)ccc1c23
InChIKey: JLPGEQRLJGECLF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.4, ALogP 2.89, HBA 4, HBD 1, PSA 79.62, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(Br)o2)no1
InChIKey: ZFCNZNHYRCZGNT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.1, ALogP 3.67, HBA 6, HBD 0, PSA 95.2, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)SC1=NC(c3ccccc3)(C(F)(F)F)NC(=O)N12
InChIKey: LZXZFWUIOLLEKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.36, ALogP 4.4, HBA 3, HBD 1, PSA 44.7, QED 0.82
Compound (SMILES): COc1ccc(-c2csc(-c3ccccc3)n2)c(OC)c1
InChIKey: UYAPYZIXBMPWKE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.38, ALogP 4.49, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): Cc1ccc(Oc2ccccc2/C=C2\SC(=O)N(C)C2=O)cc1
InChIKey: CKTKVWULWOADMZ-WJDWOHSUSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.39, ALogP 4.45, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2c(=O)s1
InChIKey: PFMCYSBYEYKAEI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 281.34, ALogP 3.51, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CCC(NCCc1c[nH]c2ccccc12)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: JAJJAJCWLWSXDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 2.01, HBA 4, HBD 2, PSA 85.51, QED 0.64
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1N.O=S(=O)(O)O
InChIKey: KXACZCYLTGWAKD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 187.22, ALogP -0.5, HBA 4, HBD 3, PSA 112.2, QED 0.51
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccc(Br)cc1
InChIKey: LBAVXKHCMFOYBH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 298.18, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12
InChIKey: HGGSYJSJSPZXSF-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 316.4, ALogP 4.03, HBA 4, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: VKFKKVREXJDUAG-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 422.53, ALogP 4.46, HBA 4, HBD 0, PSA 60.23, QED 0.63
Compound (SMILES): Cc1sc2ncnc(NCC(C)(C)N3CCOCC3)c2c1C
InChIKey: KQXYFFACRYKBSU-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  942 nM (pChEMBL 6.026000022888184)
Descriptors: MW 320.46, ALogP 2.83, HBA 6, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)/C(=C\NNC(=O)C3COc4ccccc4O3)c3ccccc3C2=O)cc1
InChIKey: BGLMKQDFXAHMCZ-QNGOZBTKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 513.51, ALogP 2.85, HBA 8, HBD 2, PSA 123.27, QED 0.22
Compound (SMILES): CCN1C(=O)/C(=C\C(=O)c2cccs2)c2cc(Br)ccc21
InChIKey: OWHUNOHTISIBKW-XFXZXTDPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.25, ALogP 4.14, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1C(C)C1CC2CCC1C2
InChIKey: FUQMSFDUKMSWOU-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 489.62, ALogP 4.32, HBA 7, HBD 2, PSA 98.14, QED 0.51
Compound (SMILES): N=C1/C(=C/c2cccn2Cc2ccc(Cl)cc2)C(=O)N=C2SC=CN12
InChIKey: XPXNVHGMNNWMTM-YERBQUFUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.85, ALogP 3.97, HBA 4, HBD 1, PSA 61.45, QED 0.83
Compound (SMILES): CCCn1c(N)c(-c2nc(-c3ccco3)c(C(=O)c3ccccc3)s2)c(=O)n(C)c1=O
InChIKey: GIYGEKYLCLUCJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.15, HBA 9, HBD 1, PSA 113.12, QED 0.46
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: UPPPLUABFZWGHX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.44, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: KDCFRQHYLUVKAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.38, ALogP 3.37, HBA 7, HBD 1, PSA 96.17, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCc3c(C)nc4c(-c5ccccc5)c(C)nn4c3C)cc2)CC1
InChIKey: QUFJOKCUAXSECC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 496.66, ALogP 5.03, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3cccc(C)c3)C(C)C2)c1
InChIKey: PSQIJUAJXFPDTB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.44, ALogP 3.75, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): COc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: AKOAINPXWLWHID-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): COc1ccc(-[n+]2cc(-c3ccc(C)cc3)n3c2SCC3)cc1.[Br-]
InChIKey: BJPPXTRJGIBHMY-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.44, ALogP 3.85, HBA 3, HBD 0, PSA 18.04, QED 0.68
Compound (SMILES): Cc1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(c(=O)oc2c1)CCC3
InChIKey: ZZAPCAWZMLGOPR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.5, ALogP 3.41, HBA 7, HBD 1, PSA 95.47, QED 0.46
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1
InChIKey: YGCFIMFLFHKITD-UNOMPAQXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 5.09, HBA 5, HBD 0, PSA 38.38, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC
InChIKey: CQOVPDOZPIPSDJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.58, ALogP 2.77, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): COc1ccc(C)cc1NCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: JOHBRKNKBISPMB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.44, ALogP 4.35, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: ALLKBIANVUTXDD-JWNZYNCUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.59, ALogP 7.18, HBA 3, HBD 0, PSA 29.02, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3OC)on2)cc1
InChIKey: KSJWGOZBIODEIB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.34, ALogP 3.61, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1cccs1)c1ccc(F)cc1
InChIKey: LUBQQOLNVIEZBA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.29, ALogP 2.5, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1cc(C)n2nc(SCc3cc(=O)oc4cc(O)ccc34)nc2n1
InChIKey: QBZUUMYKMPGZHT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 10131.36 nM (pChEMBL 4.989999771118164)
Descriptors: MW 354.39, ALogP 2.85, HBA 8, HBD 1, PSA 93.52, QED 0.45
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c1
InChIKey: VRQZFSBSLMZXSO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.4, ALogP 2.82, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): Sc1nnc2c3c4c(sc3ncn12)CCCC4
InChIKey: LFPWPIGOSDJCPJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.36, ALogP 2.51, HBA 6, HBD 1, PSA 43.08, QED 0.63
Compound (SMILES): Oc1ccc(Cl)cc1/C=C(\Cl)c1nc(O)c2ccc(Cl)cc2n1
InChIKey: FDEKBBCTVHRYLB-SDQBBNPISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.62, ALogP 5.08, HBA 4, HBD 2, PSA 66.24, QED 0.66
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C(=O)NCc4ccco4)nc32)c1
InChIKey: DNMBYEQXONUABP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 378.39, ALogP 2.12, HBA 8, HBD 2, PSA 118.96, QED 0.55
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCCCCC1
InChIKey: WYMPSDVWKPBHAG-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 336.39, ALogP 2.84, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): C/C(NNC(=O)c1ccccc1O)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: FSYGKVDKCQFIQG-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.39, ALogP 1.18, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): Cl.O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: URDXPXQQHVBCAY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 514.07, ALogP 5.5, HBA 4, HBD 0, PSA 43.86, QED 0.23
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c1
InChIKey: DNGMZXYAGRBBDS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.48, ALogP 4.21, HBA 7, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: HQPQJXCJJPBFFY-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 476.51, ALogP 5.09, HBA 8, HBD 1, PSA 106.83, QED 0.31
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1
InChIKey: XXNQHKWOIVIKCS-ZHZULCJRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 535.56, ALogP 4.73, HBA 7, HBD 2, PSA 129.84, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCc2cc(F)cc3c2OCOC3)n(Cc2ccccc2)n1
InChIKey: WQUWJGSZRHXIBN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.49, ALogP 4.16, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): Cc1c(NC(=O)C(Sc2ccccc2)c2ccccc2)cccc1[N+](=O)[O-]
InChIKey: QNVAEBCXLFQHHV-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 378.45, ALogP 5.38, HBA 4, HBD 1, PSA 72.24, QED 0.36
Compound (SMILES): COc1cc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)o2)cc(OC)c1OC
InChIKey: OCGOBAUKOPRWKP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.48, ALogP 4.47, HBA 9, HBD 0, PSA 96.82, QED 0.3
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1
InChIKey: XKCNREGXLZBYQU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.52, ALogP 3.75, HBA 8, HBD 1, PSA 90.14, QED 0.54
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)cc1
InChIKey: XERLWYQQSBUDCL-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  596 nM (pChEMBL 6.224999904632568)
Descriptors: MW 479.6, ALogP 3.4, HBA 5, HBD 2, PSA 95.58, QED 0.43
Compound (SMILES): COc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1
InChIKey: BZXPTZQKAPOKFX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.31, ALogP 2.94, HBA 6, HBD 1, PSA 65.11, QED 0.8
Compound (SMILES): CN(C)C(=O)CSc1cccc2cccnc12
InChIKey: HHEWMYPQRDVRNJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.34, ALogP 2.42, HBA 3, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): COCCNc1cc(-c2ccccc2)nc2cc(-c3ccc(F)cc3)nn12
InChIKey: DLKJWECDRSYIQK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.41, ALogP 4.26, HBA 5, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(C)CC2)c1C
InChIKey: ZGVVIDFNOLEKRA-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 409.56, ALogP 5.43, HBA 5, HBD 1, PSA 58.37, QED 0.61
Compound (SMILES): Cn1c(SCc2ccccc2Cl)nc2ccccc21
InChIKey: NVYGKARQHVSBCW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.8, ALogP 4.52, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1.[Br-]
InChIKey: JRJPQFLDSOKTHD-UHFFFAOYSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.3, ALogP 2.27, HBA 3, HBD 0, PSA 51.16, QED 0.42
Compound (SMILES): Oc1ccc2ccccc2c1N=Nc1nccs1
InChIKey: IOMXCGDXEUDZAK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.3, ALogP 4.42, HBA 5, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: UKXAPHVPTGSURU-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.59, ALogP 4.05, HBA 5, HBD 3, PSA 135.43, QED 0.35
Compound (SMILES): COc1ccc(CCN2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)cc1OC
InChIKey: SZHGLMJEJIFCDX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.44, ALogP 2.11, HBA 8, HBD 2, PSA 110.8, QED 0.64
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccncc2)cc1
InChIKey: CONAQJDRZKBNQK-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 329.45, ALogP 4.72, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): Cc1cccc(NC(c2ccc(O)cc2)c2ccc3ccc(C)nc3c2O)n1
InChIKey: GHAJWLCLZNLXNM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.44, ALogP 4.86, HBA 5, HBD 3, PSA 78.27, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: CTMZDJCUFCZFIU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.54, ALogP 3.38, HBA 5, HBD 1, PSA 88.85, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIKey: GYRQGRCMLVJASH-IBGZPJMESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.52, ALogP 3.65, HBA 5, HBD 3, PSA 113.18, QED 0.48
Compound (SMILES): C=CCNc1ncnc2c1cnn2-c1cccc(C)c1
InChIKey: PHOZAMMLEUTDLK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.32, ALogP 2.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: FTEXUKBBTMVUEE-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 482.99, ALogP 1.82, HBA 5, HBD 1, PSA 107.1, QED 0.66
Compound (SMILES): Clc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c(Cl)c1
InChIKey: MQSQLTGNCDECIW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 401.28, ALogP 4.56, HBA 7, HBD 0, PSA 60.9, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(C)nc1C1CCN(C(=O)OCC)CC1
InChIKey: VLQYOVWZDDQTOD-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 326.42, ALogP 2.96, HBA 6, HBD 0, PSA 68.73, QED 0.8