lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cn(CCOc2ccc(C)cc2)c2ccccc12
InChIKey: GZFPXVWYSFEGTR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccco1
InChIKey: CXAHONMBMUYUDI-GQCTYLIASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.27, ALogP 2.34, HBA 4, HBD 1, PSA 60.7, QED 0.87
Compound (SMILES): N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: BPYQGWMNWOZDOO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.91, ALogP 3.26, HBA 8, HBD 1, PSA 110.43, QED 0.41
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCc1ccco1
InChIKey: WMGRMVKKNJXQDA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): CC(C)n1cnc2cc(NCc3ccccc3O)ccc21
InChIKey: UWIDOBKCBREPMR-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 281.36, ALogP 3.93, HBA 4, HBD 2, PSA 50.08, QED 0.76
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@@H](OC(C)=O)[C@@H](C)[C@H]1C)OCO3
InChIKey: YBOYAYYCPCFQMW-MWVKEAAGSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 556.61, ALogP 5.56, HBA 10, HBD 0, PSA 107.98, QED 0.32
Compound (SMILES): CC1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1
InChIKey: DSJXWQKHRIMVKG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.5, ALogP 2.8, HBA 6, HBD 0, PSA 54.26, QED 0.85
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NCc2ccco2)cc1
InChIKey: NYLLJJJIWQOELJ-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 449.53, ALogP 4.76, HBA 6, HBD 2, PSA 89.38, QED 0.36
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1
InChIKey: YIYQWHXXRBXVRN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 438.93, ALogP 4.17, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): COc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)N2CCOCC2)cc1
InChIKey: YAHFJRYNASGFJP-LCLOIPLNSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 392.46, ALogP 2.72, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): N[C@H]1CCN(O)C1=O
InChIKey: HCKUBNLZMKAEIN-VKHMYHEASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 116.12, ALogP -1.06, HBA 3, HBD 2, PSA 66.56, QED 0.4
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)NC(=O)NCc1ccccc1
InChIKey: PXAHVMIHFRKQAV-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 325.32, ALogP 1.62, HBA 5, HBD 2, PSA 93.34, QED 0.76
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2
InChIKey: BFPRBILDVPNPFD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 429.52, ALogP 2.53, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)n(CC(COC(C)=O)OC(C)=O)c2ccc(OC(C)=O)cc12
InChIKey: PJXRBLWGFLZKLA-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 419.43, ALogP 2.55, HBA 9, HBD 0, PSA 110.13, QED 0.36
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1
InChIKey: MZGWFOJGTTVLQX-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 263.3, ALogP 3.33, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cc1ccc2c(CNCc3ccc(C)o3)c(C(=O)O)n(Cc3ccccc3C)c2c1
InChIKey: MZDCICJYZCLWMW-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 402.49, ALogP 5.2, HBA 4, HBD 2, PSA 67.4, QED 0.45
Compound (SMILES): c1ccc2sc(SCc3ccc(-c4nnco4)cc3)nc2c1
InChIKey: VMPTVFSLZLVKBC-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 325.42, ALogP 4.64, HBA 6, HBD 0, PSA 51.81, QED 0.51
Compound (SMILES): CC1(C)OC(=O)N(NCc2ccccc2)C1(C)O
InChIKey: BAZYFLPHFHKBOS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.3, ALogP 1.63, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1
InChIKey: GXJAYURGBVBEPA-GXDHUFHOSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.23, ALogP 3.74, HBA 5, HBD 3, PSA 121.78, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIKey: YJCRCVXXCZRLKS-PGMHBOJBSA-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 448.48, ALogP 3.3, HBA 6, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIKey: SHCDMMPFJOFMLL-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 430.9, ALogP 0.84, HBA 8, HBD 1, PSA 108.15, QED 0.66
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1
InChIKey: QHTWBPLMIIYCKC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 294.31, ALogP 3.32, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): N=C(NOC(=O)CCC1CCCCC1)c1ccccn1
InChIKey: OIHOLXMFCJPOMR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.35, ALogP 2.82, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(OCc3cc(=O)n4ccccc4n3)c2)cc1C
InChIKey: ONMAFLDULWWRNY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.48, ALogP 3.91, HBA 6, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)cc12
InChIKey: AIUOFOGOHDIYHU-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 444.31, ALogP 4.6, HBA 6, HBD 0, PSA 74.97, QED 0.18
Compound (SMILES): COc1cc(-c2nnc(SCCOc3cc(C)cc(C)c3)o2)cc(OC)c1OC
InChIKey: DTKGOCRULUKMDD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.5, ALogP 4.55, HBA 8, HBD 0, PSA 75.84, QED 0.37
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: MMRJQIQJHVBVQY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.39, ALogP 2.72, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): COC(=O)/C(=C/c1c[nH]c2ccccc12)NC(C)=O
InChIKey: YJKNOKDIPSUPEC-QPEQYQDCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.28, ALogP 1.82, HBA 3, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): CS(=O)(=O)NCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: UXGNMHXVMDQNAI-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 355.34, ALogP 2.35, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1
InChIKey: KJIJJNUEPGFWLH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.55, ALogP 4.14, HBA 7, HBD 1, PSA 82.45, QED 0.33
Compound (SMILES): CS(=O)(=O)N(CC(N)=O)Cc1ccc(Cl)cc1
InChIKey: WUFZARORZZQUKI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.74, ALogP 0.59, HBA 3, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): Cc1cccc(OCC(=O)NCCN2CCOCC2)c1
InChIKey: MJABNDVQJWEDOB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 278.35, ALogP 0.82, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1O)c1cc2cc(Br)ccc2oc1=O
InChIKey: GFLPRZCKCOIMMJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.16, ALogP 3.51, HBA 4, HBD 2, PSA 79.54, QED 0.54
Compound (SMILES): CCO/C=C1\SC(=S)N(c2ccc(Cl)cc2)C1=O
InChIKey: SZTMNJDMIVYIMN-YFHOEESVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.8, ALogP 3.58, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccoc2)nc2c1CCCC2
InChIKey: OERKBRMJIPPCKV-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 411.51, ALogP 1.31, HBA 6, HBD 2, PSA 100.36, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)cc1C
InChIKey: YNWKUOXGLPEBDX-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 385.47, ALogP 3.93, HBA 7, HBD 3, PSA 106.24, QED 0.59
Compound (SMILES): CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: JETUPENNJQBNKK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.42, ALogP 3.49, HBA 6, HBD 0, PSA 75.61, QED 0.54
Compound (SMILES): COc1ccc(OC2C=CC(C#Cc3ccc(C(C)(C)C)cc3)OC2CO)cc1
InChIKey: XDNWUNRAOAKWIA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.5, ALogP 4.11, HBA 4, HBD 1, PSA 47.92, QED 0.63
Compound (SMILES): C/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(Cl)c1
InChIKey: XRCUHSZVAFDCBM-ONEGZZNKSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 283.71, ALogP 2.41, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CCSc1nc(-c2ccco2)ccc1C#N
InChIKey: DDZYTAFAGOAYQQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 230.29, ALogP 3.33, HBA 4, HBD 0, PSA 49.82, QED 0.76
Compound (SMILES): Cc1c(Cl)cccc1-n1ncc(C(=O)N2CCN(c3ncccn3)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: NNFGZRAUXYSASU-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 566.11, ALogP 4.7, HBA 8, HBD 0, PSA 96.69, QED 0.45
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccccc2)CC1
InChIKey: DXXSCGYNTIYWTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.49, ALogP 1.47, HBA 7, HBD 3, PSA 132.72, QED 0.67
Compound (SMILES): O=C(N/C(=C\c1ccccc1)C(=O)N1CCN(CCO)CC1)c1ccccc1
InChIKey: QALKLVOMJHWTDJ-JZJYNLBNSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.46, ALogP 1.59, HBA 4, HBD 2, PSA 72.88, QED 0.75
Compound (SMILES): COC(=O)c1cccc(CSc2nc3ccccc3[nH]2)c1
InChIKey: UGUWJFLJUFYFQW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.37, ALogP 3.64, HBA 4, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): COc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCCCC3)cc2c1
InChIKey: RFWQSKBMTSQZQE-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 424.51, ALogP 2.69, HBA 9, HBD 1, PSA 98.42, QED 0.64
Compound (SMILES): Cc1c(-c2ccccc2)cn2c1-c1ccc(C)n1CC2
InChIKey: ISNBBLZANARMLY-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 262.36, ALogP 4.25, HBA 2, HBD 0, PSA 9.86, QED 0.62
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: LGFAZDVUSBOXKR-LFVJCYFKSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 436.47, ALogP 4.95, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1cccc2nsnc12
InChIKey: UFOIJEIIDTVUNO-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 291.36, ALogP 2.49, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccccc1
InChIKey: ZFFWPWYTIOOOAS-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 326.38, ALogP 3.28, HBA 4, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1cc(F)ccc1F
InChIKey: FYQJKBFTBHCBKD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.53, ALogP 3.2, HBA 5, HBD 1, PSA 65.54, QED 0.59
Compound (SMILES): CCOc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OCC)c1OCC
InChIKey: MBGOWBKRHGYZEX-JLHYYAGUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.57, ALogP 4.35, HBA 5, HBD 0, PSA 51.24, QED 0.55
Compound (SMILES): O=C(CSc1c[nH]c2ccccc12)N1CCCc2ccccc21
InChIKey: CVHOOZBCWQYELD-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 322.43, ALogP 4.24, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): Cc1c(Cl)c(C(=O)NN=C(S)Nc2ccccc2)nn1C
InChIKey: PJVBDTHYBRVLSE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.81, ALogP 2.42, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(CNC(=O)Nc3ccccc3)c(C)o2)c(OC)c1
InChIKey: XDMZGZPHYPFKCI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.41, ALogP 3.99, HBA 5, HBD 2, PSA 85.62, QED 0.69
Compound (SMILES): c1ccc(-n2cc(CN3CCCC(CN4CCCC4)C3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: TXIMTUQQVICEGL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.58, ALogP 4.58, HBA 6, HBD 0, PSA 42.76, QED 0.56
Compound (SMILES): CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC
InChIKey: UHFZBKOBDSBGCU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.52, ALogP 3.8, HBA 8, HBD 2, PSA 90.3, QED 0.46
Compound (SMILES): O=S(=O)(c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1)C(F)F
InChIKey: WAOXRKSTEPNQHX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.5, ALogP 3.2, HBA 4, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccccn2)c1
InChIKey: TXDLKPNUCIACMU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 293.3, ALogP 1.47, HBA 5, HBD 1, PSA 102.2, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)cc2)cc1
InChIKey: PBSUSKCFQQNJKR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.6, ALogP 5.3, HBA 4, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): O=S(=O)(NCCc1ccccn1)c1ccc(F)c(F)c1
InChIKey: FPJLXLGLJOKTPL-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 298.31, ALogP 1.88, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1
InChIKey: GOYWUZJPYLTVRJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 322.34, ALogP 2.37, HBA 5, HBD 3, PSA 104.73, QED 0.75
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: GLXMAHSYKIYTES-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 385.37, ALogP 2.3, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): Oc1cc(O)c(-c2ccccc2Cl)c(Cl)n1
InChIKey: PRWRLOPXJYHORY-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 256.09, ALogP 3.47, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): COCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1
InChIKey: YIWOKLYPOFGRJO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 552.61, ALogP 3.16, HBA 10, HBD 2, PSA 133.92, QED 0.15
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3ccccc3)no2)cc1
InChIKey: RETBEZOCVIXDBR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 3.99, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)c1ccccc1
InChIKey: VBHOZTJZXFZZKW-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 307.38, ALogP 3.51, HBA 5, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIKey: KJZMVOKKXRASJJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.99, ALogP 3.72, HBA 7, HBD 2, PSA 88.91, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1
InChIKey: BYOCOYUOOYDABR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 341.44, ALogP 2.9, HBA 7, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): Clc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: CTZNNTAZEWPSFQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): O=c1nc(NC2CCCC2)ccn1Cc1cccc(Br)c1
InChIKey: OYGDSQMZKMTLAX-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 348.24, ALogP 3.41, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1OC
InChIKey: QBJIKZDHIZPYNE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.49, ALogP 1.99, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: SKEBXRUNLPKYSQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CC(C)n1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: STILSBDVTYHTQX-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 364.86, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1C
InChIKey: IOUSXRWYNGIGCL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.46, ALogP 2.8, HBA 5, HBD 1, PSA 77.1, QED 0.81
Compound (SMILES): CCn1nc(C)c2c(-c3ccccc3)cc(=O)n(C(C)C(=O)NCCc3ccc(Cl)cc3)c21
InChIKey: HCXYUHLYKXIOCY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.98, ALogP 4.77, HBA 5, HBD 1, PSA 68.92, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)NNC(=O)CCc2ccccc2)c1
InChIKey: MJORBKJGLFCJKJ-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 297.36, ALogP 2.78, HBA 2, HBD 3, PSA 70.23, QED 0.76
Compound (SMILES): OCCCc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(F)cc1)N2
InChIKey: DHFFKOLWNNHQHQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.4, ALogP 3.4, HBA 5, HBD 2, PSA 62.97, QED 0.74
Compound (SMILES): Cc1ccc(NCc2nnc(S)n2-c2ccccc2)c(C)c1
InChIKey: WVXQNQRSPAFCRW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.43, ALogP 3.78, HBA 5, HBD 2, PSA 42.74, QED 0.72
Compound (SMILES): CCOc1ccc(-c2ccc(SCC)nn2)cc1
InChIKey: QMBDPLBHRBIGET-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 260.36, ALogP 3.65, HBA 4, HBD 0, PSA 35.01, QED 0.77
Compound (SMILES): O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1
InChIKey: CKKUQIQQSPNVQF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 479.51, ALogP 3.22, HBA 5, HBD 2, PSA 100.88, QED 0.49
Compound (SMILES): CCOc1cc(C(=O)OCC(=O)Nc2cc(C)on2)ccc1OCC(C)C
InChIKey: VPMGZHUNJCFTED-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 376.41, ALogP 3.21, HBA 7, HBD 1, PSA 99.89, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCCc1ccccc1OC.Cl
InChIKey: NSSMETWYNGZZJB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.37, ALogP 2.85, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCc3ccccc3CO2)O1
InChIKey: GYZHUHYMJGRUPU-WCVJEAGWSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 294.35, ALogP 0.74, HBA 5, HBD 3, PSA 79.15, QED 0.75
Compound (SMILES): Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: ZWGAMVWCHYNSFD-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 381.46, ALogP 3.68, HBA 6, HBD 1, PSA 65.38, QED 0.68