lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3F)cc2c1=O
InChIKey: SLFLELSIAHVQKF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 495.96, ALogP 3.3, HBA 5, HBD 2, PSA 108.57, QED 0.44
Compound (SMILES): CC(C)C(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: UGVXTILPQFDWHE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.42, ALogP 3.77, HBA 6, HBD 2, PSA 105.36, QED 0.52
Compound (SMILES): Cc1ccc(NC(=S)N2CCCC(O)C2)cc1
InChIKey: MIKYKTUKZCCIKF-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 250.37, ALogP 2.15, HBA 2, HBD 2, PSA 35.5, QED 0.75
Compound (SMILES): CC1CCN(CCCn2c(=S)[nH]c3c(sc4ccccc43)c2=O)CC1.Cl
InChIKey: IIGFNKPPUSVLOC-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 373.55, ALogP 4.4, HBA 5, HBD 1, PSA 41.03, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCC4)c(=O)c3c2)c1
InChIKey: XXNPPDIRWYOGMU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.48, ALogP 2.57, HBA 5, HBD 2, PSA 108.57, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIKey: RFIJHJHUFGURIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.56, ALogP 6.03, HBA 5, HBD 1, PSA 51.22, QED 0.29
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: UYNZVKFEUXVBBP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.18, ALogP 4.42, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: RBZVEOFENKZKPR-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 312.41, ALogP 4.6, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): O=c1c(-c2ccc(F)cc2)coc2c3c(ccc12)OCCO3
InChIKey: HWBXVQSUOVYEJE-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 298.27, ALogP 3.37, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: PSSXUSHZJAWXQR-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 416.54, ALogP 2.76, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Cc1ccc(NNC(=O)c2c(C)noc2C)cc1Cl
InChIKey: OYCFXLRURGTPEJ-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 279.73, ALogP 3.01, HBA 4, HBD 2, PSA 67.16, QED 0.85
Compound (SMILES): CCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Cl)c1ccc(Cl)cc1
InChIKey: KCOOOJNGBNIEGW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.3, ALogP 5.43, HBA 3, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): Cl.OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2)CC1
InChIKey: RZCGSFSGWGBFPH-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 384.48, ALogP 2.03, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2ccccc2)o1
InChIKey: IOIZVTCNTXETSI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.45, ALogP 3.55, HBA 6, HBD 1, PSA 85.82, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2cccc(F)c2)o1
InChIKey: PCILGXCRAUHVRM-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 395.5, ALogP 4.74, HBA 6, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): O=c1cc(Cl)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: LFEMUYWTNMTIJK-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 369.13, ALogP 2.37, HBA 5, HBD 2, PSA 79.78, QED 0.81
Compound (SMILES): COc1ccc(C(=O)C/C(=C\C(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: MZYJCYWQYOQKBH-CJLVFECKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.45, ALogP 5.54, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): CC12CCC(C(=O)NNc3ccc([N+](=O)[O-])cc3)(OC1=O)C2(C)C
InChIKey: KZNLCPRKZFLQGR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.34, ALogP 2.16, HBA 6, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): O=C1CC(c2ccccc2)n2nc(NC(=O)c3cccs3)nc2N1
InChIKey: XGMLIPHXBAEVQN-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 339.38, ALogP 2.52, HBA 6, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: NUHLCJCTUAEAFB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.46, ALogP 4.74, HBA 4, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: BDBVEOYSSZFSPG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.5, ALogP 2.8, HBA 6, HBD 3, PSA 131.49, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCCCC1C(=O)O
InChIKey: AALCHAKPJXCSQC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.47, ALogP 3.49, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(C)n1-c1ccccc1
InChIKey: ITNGBVCPYRTBLL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.46, ALogP 3.92, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIKey: UDCYITGIXRSUOO-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 426.47, ALogP 3.93, HBA 4, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): CCC(=O)NC(Nc1cccc(C)n1)(C(F)(F)F)C(F)(F)F
InChIKey: ZRAYKKUAZWFQCN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.24, ALogP 3.15, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CCc1ccc2occ(CC(=O)NCc3ccccc3)c2c1
InChIKey: LBVUPINUXVGSKA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.37, ALogP 3.85, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: RZPNFMVOHXKCMH-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.6, ALogP 3.89, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CCOc1ccc(Nc2nc3ccccc3n3cnnc23)cc1
InChIKey: MTDXNASYHVVSKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.34, ALogP 3.42, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): COc1ccc(-c2n[nH]c(N)n2)cc1OC
InChIKey: AHCGZNXGBCOYSI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 220.23, ALogP 1.07, HBA 5, HBD 2, PSA 86.05, QED 0.81
Compound (SMILES): NS(=O)(=O)OCCCCCc1ccccc1
InChIKey: RHYDNIOXINWJBU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 243.33, ALogP 1.62, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): CC1CCN(C(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)CC1
InChIKey: WZIGOIYVHSBVHA-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 392.5, ALogP 3.52, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
InChIKey: ILIUUCMYGRHAQD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 338.36, ALogP 2.72, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): COc1ccc(Cl)cc1-n1c(=S)sc2c(O)nc(SCC(=O)NCCC(C)C)nc21
InChIKey: VQUXTWQCBIYWMY-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 485.06, ALogP 4.83, HBA 9, HBD 2, PSA 89.27, QED 0.27
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2cc(-c3cccc4ccccc34)[nH]n2)CC1
InChIKey: CKPQJTDKKIDMRJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.53, ALogP 5.82, HBA 3, HBD 1, PSA 66.06, QED 0.4
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccccc1Cl
InChIKey: XTZGMGNZCYMFIL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.84, ALogP 4.03, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)c(C)c1
InChIKey: NGKTWDPAFCPCMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.5, ALogP 4.73, HBA 4, HBD 1, PSA 63.47, QED 0.55
Compound (SMILES): CCCNC(=O)c1ccc(COc2ccc(Cl)cc2)o1
InChIKey: UGJWWFAKNFFIMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.75, ALogP 3.65, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccccc3N)o2)cc1C
InChIKey: VBWKIBVDKWTPIJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.33, ALogP 3.68, HBA 5, HBD 2, PSA 76.97, QED 0.72
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2)c1C
InChIKey: WYLWWVBBCWZWLQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.84, ALogP 2.65, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC#N)n2)o1
InChIKey: JTFCSNCDIGQZMX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.33, ALogP 4.55, HBA 5, HBD 0, PSA 73.61, QED 0.6
Compound (SMILES): COc1cccc2cc(-c3nc4ccc(C)cc4[nH]3)c(=O)oc12
InChIKey: UQSNNQVGXXQVFW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.32, ALogP 3.65, HBA 4, HBD 1, PSA 68.12, QED 0.57
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccccc3)cnc21
InChIKey: ARDBTQKGFYXLIS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.4, ALogP 1.66, HBA 6, HBD 1, PSA 81.81, QED 0.78
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc(Cn3c(SCc4ccccc4)nc4cccnc43)cc2)cc1
InChIKey: FTIRFMFLKAAOEA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.66, ALogP 5.77, HBA 6, HBD 1, PSA 63.05, QED 0.26
Compound (SMILES): CCCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12
InChIKey: UHNOHCDBXDQTMX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.85, ALogP 4.34, HBA 4, HBD 1, PSA 53.68, QED 0.76
Compound (SMILES): COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(N(C)C)cc1
InChIKey: NAUBTAFAWGFHBI-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 357.44, ALogP 3.19, HBA 6, HBD 1, PSA 63.57, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)C(C)c1nn(C)c(=O)c2ccccc12
InChIKey: PVOCIDFYAGNVGJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.43, ALogP 1.49, HBA 5, HBD 1, PSA 67.23, QED 0.84
Compound (SMILES): CCOc1cccc(C(=O)Nc2cc(-c3ccc(C)cc3)no2)c1
InChIKey: NKPDFCNXMLMITI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 322.36, ALogP 4.3, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): NC(=S)N=Nc1c(O)[nH]c2cc(F)c(F)cc12
InChIKey: PXVXRUMAMVILSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.24, ALogP 2.48, HBA 3, HBD 3, PSA 86.76, QED 0.54
Compound (SMILES): CCCCCOC(=O)Nc1nnc(CCC)s1
InChIKey: HKAWEVCBBJXURQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.36, ALogP 3.23, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)s1
InChIKey: GPDYRFJRUJYHMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.58, ALogP 2.86, HBA 7, HBD 1, PSA 95.5, QED 0.61
Compound (SMILES): CSCc1ccc(C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)o1
InChIKey: PMYOAPUEAAXBOO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 388.49, ALogP 3.63, HBA 6, HBD 1, PSA 63.94, QED 0.84
Compound (SMILES): Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MVOWQBJZZKOQNU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIKey: PABFLIKKWKVQRL-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 321.63, ALogP 4.29, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: NPJIXWSIXQFXCQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 3.02, HBA 4, HBD 2, PSA 76.66, QED 0.91
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cn1
InChIKey: BCSLOBNCVYFLBY-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.36, ALogP 1.91, HBA 6, HBD 1, PSA 86.75, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: GZLPSKJLMBWYQN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.5, ALogP 5.97, HBA 2, HBD 0, PSA 17.82, QED 0.44
Compound (SMILES): O=C(NN=C(S)NCc1ccccc1)c1ccccc1OC(F)F
InChIKey: KGVIKUARMBDUOZ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.38, ALogP 3.01, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): Oc1ccc(Cl)cc1CNc1cccc2cccnc12
InChIKey: MLBCNCYGCAFPAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 4.21, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2cc(C)ccc2C)cc1
InChIKey: YSIAJSPYBVOMST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.36, ALogP 3.09, HBA 4, HBD 1, PSA 72.47, QED 0.5
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1
InChIKey: LSERQDNBXSJRGK-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 402.47, ALogP 3.88, HBA 6, HBD 0, PSA 81.87, QED 0.6
Compound (SMILES): COc1ccc(C2C(C(=O)NCc3ccco3)CCC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: JHUJLIIDWRHJFJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.49, ALogP 4.1, HBA 5, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)C(c2cccs2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: MDZNWBSRMUOZDD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.65, ALogP 4.29, HBA 5, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1
InChIKey: RKDJUVNFVJUQJY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.44, ALogP 1.87, HBA 6, HBD 3, PSA 106.92, QED 0.53
Compound (SMILES): CC(C)CCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl
InChIKey: FGNILJQMZDSZGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.91, ALogP 2.71, HBA 6, HBD 0, PSA 50.08, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC(=O)c2ccccc2)cc1
InChIKey: OIHZOVQKZZJSCP-VFCFBJKWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.61, ALogP 5.18, HBA 6, HBD 2, PSA 110.8, QED 0.22
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCOCC1
InChIKey: FHHOEWXRJBZFSB-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 365.82, ALogP 2.27, HBA 5, HBD 2, PSA 83.66, QED 0.79
Compound (SMILES): Cc1ccc(-n2ncc3c(O)nc(SCC(=O)N4CCCc5ccccc54)nc32)cc1
InChIKey: SHNSGYDVGABRJA-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 431.52, ALogP 3.9, HBA 7, HBD 1, PSA 84.14, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N(Cc1ccccc1)C(C)C
InChIKey: LFLINUFLVSOHSV-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 475.64, ALogP 2.94, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2ncccn2)CC1
InChIKey: JZUVGIFBQBHUPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.45, ALogP 2.41, HBA 5, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl
InChIKey: GMCNHWKFYISKAZ-ZDLGFXPLSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.27, ALogP 5.04, HBA 4, HBD 2, PSA 99.85, QED 0.41
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: ZINLGCOZQILEBH-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.35, ALogP 1.59, HBA 6, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): CCOCCCN=C(S)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: BFDPFBAQUGSXMB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.42, ALogP 1.34, HBA 3, HBD 1, PSA 28.07, QED 0.34
Compound (SMILES): CCOc1ccccc1OCCCCCc1c(C)n[nH]c1C
InChIKey: ZYVWDGOLKRWZLE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 302.42, ALogP 4.22, HBA 3, HBD 1, PSA 47.14, QED 0.71
Compound (SMILES): O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccco1
InChIKey: OHVUEZODLPIXQC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.75, ALogP 4.14, HBA 5, HBD 0, PSA 69.65, QED 0.4
Compound (SMILES): Cc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2
InChIKey: DXWJCQUICVAIDC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.36, ALogP 3.32, HBA 5, HBD 1, PSA 71.08, QED 0.94
Compound (SMILES): CNC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: RCKRPVFRZBPNEU-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 308.35, ALogP 4.1, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)cc1OC
InChIKey: DLJWDFMOTFUAGN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.28, ALogP 3.13, HBA 6, HBD 1, PSA 85.95, QED 0.76
Compound (SMILES): O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCO1
InChIKey: UBDIAYAPPHGJGF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.8, ALogP 1.33, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCCc4ccc(OC)c(OC)c4)CC3)c(C)o2)cc1
InChIKey: KXPJBGWZIZEBLM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 4.8, HBA 6, HBD 1, PSA 76.83, QED 0.44
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(Cl)cc1
InChIKey: MKRUQPQAIZGIJD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 394.93, ALogP 5.65, HBA 4, HBD 0, PSA 42.85, QED 0.32
Compound (SMILES): C=C(C)C(=O)NNc1ccccc1
InChIKey: LCDPUQDXKZMQKQ-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 176.22, ALogP 1.71, HBA 2, HBD 2, PSA 41.13, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc1
InChIKey: HTSZZJURMSEGPF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.79, ALogP 4.81, HBA 3, HBD 2, PSA 71.34, QED 0.71
Compound (SMILES): Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(=O)oc12
InChIKey: FYQLFISRIOIOBY-SFHVURJKSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.42, ALogP 2.64, HBA 5, HBD 4, PSA 132.63, QED 0.35
Compound (SMILES): COc1cc(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)cc(OC)c1O
InChIKey: UMGNQHACORYUCH-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.53, ALogP 4.76, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=N)N21
InChIKey: PVLCUQIXLKNBDN-KWWXOIQGSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 433.9, ALogP 2.75, HBA 7, HBD 1, PSA 107.95, QED 0.58
Compound (SMILES): O=C(c1cnn(C(=O)c2ccc(O)cc2)c1)c1ccccc1O
InChIKey: QWODNRUBTXOQTK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.29, ALogP 2.21, HBA 6, HBD 2, PSA 92.42, QED 0.72
Compound (SMILES): Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4C)c3)nc2s1
InChIKey: WGEBKGHPYIAGTB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.5, ALogP 3.14, HBA 9, HBD 1, PSA 111.89, QED 0.42
Compound (SMILES): CCOC1CS(=O)(=O)CC1OCC
InChIKey: MYQFMJOIXMWAAO-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 208.28, ALogP 0.22, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: MFLFXZNQQVKYNH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.93, ALogP 1.92, HBA 6, HBD 2, PSA 89.13, QED 0.61
Compound (SMILES): CC(C)c1nnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1
InChIKey: AISXUWUVMDNJND-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.4, ALogP 2.57, HBA 6, HBD 1, PSA 92.26, QED 0.86
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(O)cc1
InChIKey: ICDCQPCOQOOGEQ-LGMDPLHJSA-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 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): Cc1cc2oc(C(=O)Nc3nonc3C)c(C)c2cc1C
InChIKey: JMMXLVVFGGIEGP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 3.3, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CN1CCN(CC#CCn2c3ccccc3c3ccccc32)CC1
InChIKey: RYMXUUSZNQCDEU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.44, ALogP 3.05, HBA 3, HBD 0, PSA 11.41, QED 0.67