lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ncccn2)CC1
InChIKey: NMYKCGPFCQSVND-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 435.94, ALogP 1.88, HBA 6, HBD 0, PSA 86.71, QED 0.73
Compound (SMILES): Cc1ccccc1N(Cc1ccccc1F)S(C)(=O)=O
InChIKey: MVOZDXFNTCSBGD-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 293.36, ALogP 3.1, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2C)c(OC)c1OC
InChIKey: ZXLOVQQNWVJKPM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 449.55, ALogP 4.65, HBA 6, HBD 1, PSA 74.61, QED 0.59
Compound (SMILES): CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: KVUSHTIGLURIRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.86, ALogP 2.01, HBA 6, HBD 3, PSA 144.43, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCC(C(N)=O)CC3)c3ccccc23)cc1
InChIKey: WIMAWGDBZSPEOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.47, ALogP 3.32, HBA 5, HBD 2, PSA 97.55, QED 0.68
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1
InChIKey: RKUQOEXKHUWNDS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.49, ALogP 3.51, HBA 8, HBD 1, PSA 97.56, QED 0.37
Compound (SMILES): O=C1NC(=O)C2(COC(c3cccc([N+](=O)[O-])c3)OC2)S1
InChIKey: UXILJLKYQVUAKZ-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 310.29, ALogP 1.36, HBA 7, HBD 1, PSA 107.77, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1C#N)CC2
InChIKey: YQCMOFIKZXWLAA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.35, ALogP 3.05, HBA 6, HBD 0, PSA 88.63, QED 0.63
Compound (SMILES): CN(C)C(CNC(=O)CCOc1ccccc1)c1ccco1
InChIKey: UVEWHNZPHXFYNR-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 302.37, ALogP 2.47, HBA 4, HBD 1, PSA 54.71, QED 0.81
Compound (SMILES): CCN1/C(=C\C=C2\C(=O)N(C)C(=S)N2C)Sc2ccccc21
InChIKey: CZIJPOWEHZTUGV-SPEXVAAVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.47, ALogP 3.03, HBA 4, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnco2)c1)c1ccc(Cl)cc1
InChIKey: FALBQYVBTHVLOQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.77, ALogP 3.19, HBA 5, HBD 1, PSA 85.09, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)n(-c2ccccc2)n1
InChIKey: AKMXMSBPHKHDNV-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 271.32, ALogP 1.65, HBA 4, HBD 0, PSA 47.36, QED 0.83
Compound (SMILES): CN(Cc1cccc(-n2cccn2)c1)C(=O)CCc1nnc(C2CCCCC2)o1
InChIKey: DIYIKDXJMWOYSW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.49, ALogP 3.89, HBA 6, HBD 0, PSA 77.05, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccco2)CC1
InChIKey: HQLWTSKYDNZOOP-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 349.41, ALogP 1.61, HBA 5, HBD 1, PSA 82.86, QED 0.91
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: HBVIRPOPLIFNHY-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 402.49, ALogP 5, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(CC12C3C4C5C1C2C(Br)(C43)C51OCCO1)c1ccccc1
InChIKey: LPJIMKSTCPWMPF-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 409.3, ALogP 2.09, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)Cn3cnc4ccccc43)cc2N1
InChIKey: BDCKWAQECSHIFM-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 365.35, ALogP 1.79, HBA 7, HBD 1, PSA 99.52, QED 0.55
Compound (SMILES): Cc1nc2c(C)cccc2c2c1COC2
InChIKey: NOVQTADMBRJFMW-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 199.25, ALogP 2.88, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): CCC(=O)NCc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: ATEZJNHKQATBDZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.32, ALogP 2.92, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)N1CCc2ccccc21
InChIKey: PSQWODCPTPEOOA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 2, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1
InChIKey: QLMQRYKDGADRLZ-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 307.33, ALogP 2.64, HBA 6, HBD 1, PSA 98.12, QED 0.38
Compound (SMILES): COc1ccc(CN2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1
InChIKey: QMLPVLPUFUNWCA-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 356.47, ALogP 3.05, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): Cc1c(C#N)c2ccccc2n1CC(=O)N1CCc2ccccc2C1
InChIKey: CRYXXHABWNOVQM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.4, ALogP 3.41, HBA 3, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): CCOC(=O)Cn1c(=O)c(C#N)cn(C(C)C)c1=O
InChIKey: KMGGZXYSRIQEQT-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 265.27, ALogP 0.03, HBA 7, HBD 0, PSA 94.09, QED 0.72
Compound (SMILES): CCCCSc1nc(O)c(Cc2ccccc2)c(O)n1
InChIKey: UGGUCFJCJHFFCW-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 290.39, ALogP 3.37, HBA 5, HBD 2, PSA 66.24, QED 0.48
Compound (SMILES): O=C(C[S+]([O-])CC(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1
InChIKey: RVHWAUFKILUEMJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 517.58, ALogP 2.38, HBA 6, HBD 2, PSA 120.03, QED 0.49
Compound (SMILES): CC1(C)Oc2ccc(C(=O)N3CCCC3)cc2N(CC(=O)NCc2ccccc2)C1=O
InChIKey: MBYOCWCMENBSCS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.5, ALogP 2.74, HBA 4, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3O)n[nH]c2O)cc1
InChIKey: OMJOHIRNKHTCMV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.35, ALogP 3.2, HBA 5, HBD 3, PSA 112.28, QED 0.49
Compound (SMILES): Cc1cc(C2N=C(N)Nc3nc4ccccc4n32)c(C)n1-c1ccccc1Cl
InChIKey: IWKXWQKHGSBHIQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.88, ALogP 4.38, HBA 6, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.CS(=O)(=O)O
InChIKey: HQQSBEDKMRHYME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.36, ALogP 1.61, HBA 5, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): O=C(Nc1ccon1)c1ccc(OC2CCCC2)cc1
InChIKey: XZHWHYFEWAQIHR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.3, ALogP 3.25, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): C1=C(CCNc2[nH]cnc3c4ccccc4nc2-3)CCCC1
InChIKey: MIEMDZDZGMJQLB-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 292.39, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3N3CCOCC3)o2)cc1
InChIKey: GIEMMZJIMOAYFW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 410.5, ALogP 3.61, HBA 7, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(NC(=O)C(Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)cc1
InChIKey: FIRQNVSWTFLILY-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.61, ALogP 2.96, HBA 6, HBD 3, PSA 118.23, QED 0.45
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCC3CCCO3)c2c1
InChIKey: DYAWXBSPKHQLMT-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.43, ALogP 4.12, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C1SCCC1NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: OHQVBBHTUGGVNK-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 311.41, ALogP 2.97, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Oc1cc(CSc2nnc(COc3ccc(Cl)cc3)o2)c2ccccc2n1
InChIKey: GTYSYCWYTPLJTK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.86, ALogP 4.85, HBA 7, HBD 1, PSA 81.27, QED 0.46
Compound (SMILES): Cc1ccc(Oc2cc(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)cc1
InChIKey: WYMOAJULZWQHEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.46, ALogP 4.84, HBA 8, HBD 1, PSA 142.43, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN(c3nccc(C)n3)C2)cc1
InChIKey: IIMVFGLNVLXFMQ-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 340.43, ALogP 2.33, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): N#C/C(=C(/O)CCl)c1nc(-c2ccccc2)cs1
InChIKey: KJKQCOAGXREUDJ-BENRWUELSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.75, ALogP 3.84, HBA 4, HBD 1, PSA 56.91, QED 0.53
Compound (SMILES): C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1
InChIKey: QCPMVRNXRQDMHD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.38, ALogP 2.72, HBA 8, HBD 2, PSA 109.11, QED 0.45
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1OC
InChIKey: JUZGBCIUPAAOMA-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 497.6, ALogP 1.89, HBA 7, HBD 1, PSA 122.32, QED 0.56
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccc(C)cc3)o2)cc1
InChIKey: TZTWPVHOPZQYGM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.4, ALogP 4.03, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): Cc1ccc(NC2=NCC(=O)N2Cc2ccccc2)c(C)c1
InChIKey: MJEMDNZLQPIJIE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.37, ALogP 3.11, HBA 3, HBD 1, PSA 44.7, QED 0.94
Compound (SMILES): O=C(OCc1cc2ccccc2nc1O)C1CCCCC1
InChIKey: KGTBRJGLKSVMHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.34, ALogP 3.56, HBA 4, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: KHDHETOFZVJKJC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.44, ALogP 3.14, HBA 6, HBD 0, PSA 61.82, QED 0.55
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(OC)cc2)C1
InChIKey: JBZINSGGCVOKJP-DHZHZOJOSA-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 317.39, ALogP 2.51, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1
InChIKey: WPWJXQYRFIKQJT-HNNXBMFYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.4, ALogP 4.78, HBA 7, HBD 2, PSA 106.35, QED 0.54
Compound (SMILES): CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: VEHYNZOQLQHEIR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.6, ALogP 3.63, HBA 7, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1
InChIKey: ZARNIAJBXGUBFV-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 420.52, ALogP 2.39, HBA 6, HBD 2, PSA 125, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C2=CC(C)(C)NC(S)=N2)cc1OC
InChIKey: FAGVDVRSAPWTHM-FNORWQNLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.42, ALogP 3.27, HBA 4, HBD 2, PSA 42.85, QED 0.84
Compound (SMILES): CCCCN(CCCC)Cc1ccc(C(=O)NNC(=O)Nc2ccccc2)o1
InChIKey: AVPMFVUZBHNQSG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 4.15, HBA 4, HBD 3, PSA 86.61, QED 0.54
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)cc1OC
InChIKey: IPYQFPDADKZKRX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.44, ALogP 3.89, HBA 7, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): COCCCn1c(SCC(=O)NNC(=O)c2cccc(O)c2)nnc1-c1ccncc1
InChIKey: RLUGGYIDYDDQGW-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 442.5, ALogP 1.64, HBA 9, HBD 3, PSA 131.26, QED 0.26
Compound (SMILES): N#Cc1cc2c(nc1SCc1cccc(Cl)c1)CCCCC2
InChIKey: PCMKUYBVBRABFX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.87, ALogP 5.17, HBA 3, HBD 0, PSA 36.68, QED 0.58
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nnnn2-c2ccccc2)n1
InChIKey: VIXFNJLQGRPRTN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.4, ALogP 1.8, HBA 8, HBD 1, PSA 98.48, QED 0.71
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc(=O)c2ccccc2o1
InChIKey: IIXMQKMMNLDVDV-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 448.88, ALogP 2.72, HBA 6, HBD 1, PSA 105.92, QED 0.66
Compound (SMILES): C=CCNc1nnc(Cc2ccc(F)cc2)c(O)n1
InChIKey: ARCICKILUPONRD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.27, ALogP 1.91, HBA 5, HBD 2, PSA 70.93, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NNc2ccc(F)cc2)no1
InChIKey: BVAINDZISGHOQL-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 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 235.22, ALogP 1.88, HBA 4, HBD 2, PSA 67.16, QED 0.8
Compound (SMILES): COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1
InChIKey: HPGUVJXGSOQLHH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.41, ALogP 2.85, HBA 6, HBD 1, PSA 78.62, QED 0.84
Compound (SMILES): O=C(C1CCCN(Cc2ccccc2[N+](=O)[O-])C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: LBJGQYNAUQBCJO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.42, ALogP 2.82, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): CCC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl
InChIKey: BQIFHZSVSXGDOA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 405.71, ALogP 3.12, HBA 5, HBD 2, PSA 68.06, QED 0.59
Compound (SMILES): CC(OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)NC(N)=O
InChIKey: HXPCFEXSUSLACZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 490.54, ALogP 0.58, HBA 7, HBD 2, PSA 156.18, QED 0.54
Compound (SMILES): CCOC(=O)C1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1
InChIKey: BLLGMVCBKXJMCR-VMPITWQZSA-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 318.37, ALogP 2.88, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2)cc1
InChIKey: INFKTOSKXSUDSU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.58, ALogP 3.19, HBA 6, HBD 1, PSA 88.6, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)NNS(=O)(=O)c3ccccc3)s2)cc1
InChIKey: OBECIVYTQDGROC-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 466.57, ALogP 2.18, HBA 7, HBD 3, PSA 134.33, QED 0.46
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccccc3OC)cc2)nc(OC)n1
InChIKey: RHTZYNONEZENKX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 533.59, ALogP 2.2, HBA 10, HBD 3, PSA 150, QED 0.33
Compound (SMILES): Cc1ccc(Sc2ccc(C(=O)N(C)C)cc2[N+](=O)[O-])cc1
InChIKey: YDYNEEMBSYFRRO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.38, ALogP 3.76, HBA 4, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): Cc1nnc2ccc(-c3cccc(NC(=O)c4ccc(Cl)nc4)c3)nn12
InChIKey: UEWHIPATHUCLQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.8, ALogP 3.4, HBA 6, HBD 1, PSA 85.07, QED 0.56
Compound (SMILES): CCCCNC(=O)COC(=O)c1ccc(NC(C)=O)cc1
InChIKey: VCSVZXPGCDOLSE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 1.72, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): Cc1cccc(OCc2cc(-c3ccccc3)no2)c1C
InChIKey: SCZIQQZVDVSYDZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.34, ALogP 4.54, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): CCC(C)c1ccccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIKey: LTKOOZZTSIHYEY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 244.34, ALogP 3.48, HBA 3, HBD 0, PSA 27.05, QED 0.78
Compound (SMILES): O=c1c2c(n3cnnc3n1C1CCCCC1)-c1ccccc1CC21CCCCC1
InChIKey: XQBXSCWJVXBYEX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.52, ALogP 4.82, HBA 5, HBD 0, PSA 52.19, QED 0.6
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(OC)cc2)c1C
InChIKey: FLYACUGSFITZMS-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 330.38, ALogP 2.75, HBA 4, HBD 2, PSA 80.42, QED 0.8
Compound (SMILES): CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: GJRSNEDCGWWUBJ-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 375.41, ALogP 2.42, HBA 7, HBD 1, PSA 111.39, QED 0.67
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)NCc2cccc(OC)c2)n1C
InChIKey: NGYGYHYJDLJPEX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.39, ALogP 1.3, HBA 6, HBD 1, PSA 86.63, QED 0.8
Compound (SMILES): COC(=O)/C(=C/c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-]
InChIKey: VWZJEAFCNMYSKX-QPEQYQDCSA-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 288.26, ALogP 2.09, HBA 6, HBD 0, PSA 91.44, QED 0.37
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCO2.Cl
InChIKey: COBAIEMTIFPPKM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.43, ALogP 3.4, HBA 6, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cc2coc3cc(C)cc(C)c23)c1
InChIKey: UIFHQMCMAUVCOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.39, ALogP 4.25, HBA 4, HBD 1, PSA 60.7, QED 0.75
Compound (SMILES): C=C(C)CN=C(S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VZHVRBLJETVDGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.35, ALogP 3.73, HBA 5, HBD 3, PSA 116.24, QED 0.15
Compound (SMILES): COc1cc(OCC(N)=O)cc(OC)c1OC
InChIKey: GZHLLBDNKGFQTQ-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 241.24, ALogP 0.58, HBA 5, HBD 1, PSA 80.01, QED 0.79
Compound (SMILES): Cc1cc(O)c(C(=O)Nc2cccc(Cl)c2)c(=O)n1C
InChIKey: BLVTULIVOOVJID-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.72, ALogP 2.31, HBA 4, HBD 2, PSA 71.33, QED 0.89
Compound (SMILES): CSCCC(C(=O)NC1=NCCS1)N1C(=O)c2ccccc2C1=O
InChIKey: CSWJWAUMOHBVKM-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 363.46, ALogP 1.62, HBA 6, HBD 1, PSA 78.84, QED 0.8
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NC(C(=O)NCc3ccco3)C(C)C)cc2s1
InChIKey: VJYZGFYURNHQAA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.52, ALogP 2.82, HBA 6, HBD 2, PSA 101.3, QED 0.63
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: FLPZYUPNJFXEPM-ZHACJKMWSA-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 277.33, ALogP 3.52, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(-c3ccc(O)cc3)n21
InChIKey: SZTIGWGUVVLZIC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 3.61, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2nnc(O)c3ccccc23)CC1
InChIKey: SBVKJLWFIPCEDU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 1.75, HBA 6, HBD 1, PSA 92.62, QED 0.86
Compound (SMILES): Fc1ccccc1CN=C(S)NC1CCCCC1
InChIKey: HJLIKOHENABMCT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.38, ALogP 3.53, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C)o2)cc1
InChIKey: PQBWZRYWPBCCNI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.28, ALogP 2.53, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1ccncc1
InChIKey: NVCGMWMNCPYAHY-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 285.26, ALogP -0.34, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2cccnc2)c(O)c2ccccc21
InChIKey: STIOQQLLDQRYOQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.34, ALogP 2.54, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): COC(=O)c1ccc(-c2ncc[nH]2)cc1
InChIKey: MWBQCVZOWZVSEX-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 202.21, ALogP 1.86, HBA 3, HBD 1, PSA 54.98, QED 0.76
Compound (SMILES): Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NC1CCCCC1
InChIKey: BEXDHLGHAWUWFI-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 336.46, ALogP 2.73, HBA 3, HBD 1, PSA 66.48, QED 0.92