lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc(NC(C)=O)nc1-c1ccccc1
InChIKey: HSBUGVRZWGSASZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 290.34, ALogP 2.95, HBA 5, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
InChIKey: GRAZGBIIWBDRJU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.53, ALogP 2.98, HBA 8, HBD 1, PSA 102.66, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1[N+](=O)[O-]
InChIKey: FQNBDPMTIZZDLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.36, ALogP 4.95, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): CCN(CC)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HLOCBEUFTPFQMW-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.38, ALogP 2.36, HBA 4, HBD 1, PSA 59.27, QED 0.94
Compound (SMILES): CSc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1
InChIKey: JQJMTKHUMLOIRS-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 423.51, ALogP 3.86, HBA 5, HBD 1, PSA 55.51, QED 0.46
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2coc3ccccc3c2=O)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: BDPGNPBGEPJQGV-LPXYKDPNSA-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 411.45, ALogP 2.29, HBA 6, HBD 2, PSA 98, QED 0.65
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C)cc3)cc3c2CC(C)(C)CC3=O)c(OC)c1
InChIKey: SEMKRUBNDRTHSD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.5, ALogP 5.63, HBA 4, HBD 0, PSA 40.46, QED 0.58
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: QQAJGYAAOPZRPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.49, ALogP 2.67, HBA 6, HBD 4, PSA 142.47, QED 0.29
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1
InChIKey: YAVOQJCHHRJXGD-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 464.55, ALogP 3.18, HBA 6, HBD 1, PSA 91.84, QED 0.62
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: AQZBGULXOJXSJO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.41, ALogP 2.93, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): COc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1
InChIKey: MIFMMBNGSVXHMZ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.47, ALogP 3.2, HBA 7, HBD 1, PSA 86.48, QED 0.71
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: NTCKPXJSQGUTTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.9, ALogP 3.85, HBA 2, HBD 1, PSA 18.51, QED 0.85
Compound (SMILES): Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: KATANIKYTPGMHE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP 1.47, HBA 6, HBD 0, PSA 73.43, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCNCC1
InChIKey: NMUJONASFBFSLI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 322.38, ALogP 2.52, HBA 5, HBD 1, PSA 61.65, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)NC2(CCCCCC2)C1=O
InChIKey: NTHNNQHXEXSDKP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.82, ALogP 3.49, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC2=NCCS2)cc1
InChIKey: RMJHQISSIJTTAF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.35, ALogP 2.31, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): CC(=O)NN=C(S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIKey: SJNDWKUBPRPCDL-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 330.44, ALogP 0.99, HBA 4, HBD 3, PSA 90.87, QED 0.33
Compound (SMILES): Cl.c1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc3ccccc23)cc1
InChIKey: MGTTZHKLRLOYMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.46, ALogP 5.41, HBA 3, HBD 0, PSA 25.36, QED 0.48
Compound (SMILES): COc1ccc(OC)c(N=C2C(=O)Nc3ccccc32)c1
InChIKey: AWUIZTOVNBCCDY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 2.78, HBA 4, HBD 1, PSA 59.92, QED 0.94
Compound (SMILES): Cc1cc(C)c(OCCCNCc2ccccc2)c(Br)c1.O=C(O)C(=O)O
InChIKey: JRKODQVBUVGXGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.28, ALogP 4.62, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)CC1
InChIKey: KAZCOVMRJGBTSM-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 339.78, ALogP 2.48, HBA 5, HBD 0, PSA 65.07, QED 0.79
Compound (SMILES): O=C(Cn1nnc2ccccc21)c1ccccc1
InChIKey: CGJMVBVILLBOKQ-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 237.26, ALogP 2.31, HBA 4, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2C)n1
InChIKey: VPAURCWRJDEYSV-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 405.49, ALogP 3.05, HBA 9, HBD 2, PSA 111.61, QED 0.38
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1C
InChIKey: YBHYSGPDFJQYFQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.4, ALogP 3.2, HBA 5, HBD 1, PSA 77.52, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1ccc2c3c(cccc13)C(=O)N(CCc1ccc(OC)c(OC)c1)C2=O
InChIKey: FPTDLYRJIBFAQV-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 460.53, ALogP 4.18, HBA 5, HBD 0, PSA 76.15, QED 0.47
Compound (SMILES): COc1ccc(NC(NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: NUGIVLYWGJLTEL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.69, ALogP 4.24, HBA 4, HBD 2, PSA 59.59, QED 0.56
Compound (SMILES): O=C(CSCc1ccccc1Cl)NN=C1CCCCCC1
InChIKey: BJZWUGCDCICJQL-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 324.88, ALogP 4.4, HBA 3, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): CC(=O)c1cc(C#N)c(SCC(=O)c2ccc(O)c(O)c2)nc1C
InChIKey: PFIGCTCGGFRAPI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.38, ALogP 2.85, HBA 7, HBD 2, PSA 111.28, QED 0.49
Compound (SMILES): COc1ccc(Cn2c(C(=O)O)c(CNCCc3cccs3)c3ccc(OC)cc32)cc1
InChIKey: NKEXMTZFNBXVLM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.56, ALogP 4.8, HBA 6, HBD 2, PSA 72.72, QED 0.34
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OC)c1CCC(=O)OC
InChIKey: RMOBLQOVTXFVMH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.31, ALogP 1.39, HBA 6, HBD 1, PSA 94.69, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4O)CC3)c2)cc1F
InChIKey: KZLGTHKYQZWXTI-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 469.54, ALogP 3.6, HBA 5, HBD 2, PSA 89.95, QED 0.6
Compound (SMILES): CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)ccc1O
InChIKey: BZVZRYWYQOOOPB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 536.48, ALogP 4.08, HBA 7, HBD 3, PSA 138.87, QED 0.23
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: OYDNYPSIOINBEI-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 335.34, ALogP 1.51, HBA 5, HBD 2, PSA 118.41, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1.Cl
InChIKey: ADPCFVLKSSGEHH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.49, ALogP 5.45, HBA 3, HBD 0, PSA 20.54, QED 0.49
Compound (SMILES): O=C(NCc1ccncc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ROGZRRBZJHPUFQ-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 285.39, ALogP 2.85, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): COc1ccc(Nc2nc3ccc(OC)cc3s2)cc1
InChIKey: AAGXTXFBDCMMIQ-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 286.36, ALogP 4.06, HBA 5, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): C=CCSC1=NN=C(c2ccc(C(C)(C)C)cc2)NN1
InChIKey: ALGNBOAZPHBKMA-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 288.42, ALogP 3.03, HBA 5, HBD 2, PSA 48.78, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)NC(CC)(c2ccccc2)C1=O
InChIKey: QJORXKXYPKMVTJ-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 491.57, ALogP 4.39, HBA 6, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)NNC(=O)COc1ccc2ccccc2c1Br
InChIKey: UBDRJHGRSGICKV-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 379.25, ALogP 3.17, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCC1CCCCN1C(=O)Nc1ccc(F)cc1
InChIKey: IPRVEXLJEPGCPC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 250.32, ALogP 3.62, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(=O)N1CCc2cc(NN=C3C(=O)CCCC3=O)ccc21
InChIKey: WGVLTEVDNJRKCG-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 299.33, ALogP 1.69, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): CC(C)CCNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1
InChIKey: SXONSRLUWHHCFY-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 322.41, ALogP 4.19, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): COc1ccc(OC)c(/C=C2\NC(=O)NC2=O)c1
InChIKey: LZMUNRZLNDFJBL-TWGQIWQCSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 248.24, ALogP 0.88, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): O=C(c1ccc(C[S+]([O-])Cc2ccccc2Cl)o1)N1CCN(c2ccccn2)CC1
InChIKey: SMCQOVFWAACNAW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 443.96, ALogP 3.74, HBA 5, HBD 0, PSA 72.64, QED 0.54
Compound (SMILES): N=C(NOC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: NESITTHOZSRGCX-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 319.16, ALogP 3.14, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Nc1nnc(-c2ccc(Cl)cc2)[nH]1
InChIKey: ZZDNYRLLRFJEDN-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 194.63, ALogP 1.71, HBA 3, HBD 2, PSA 67.59, QED 0.73
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: BHFVXXPFOMBTGB-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 337.34, ALogP 1.39, HBA 7, HBD 1, PSA 91.16, QED 0.76
Compound (SMILES): CCc1nc(SC)ncc1C(=O)NCc1cccc(Br)c1
InChIKey: COINMAUGXRFSLR-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 366.28, ALogP 3.45, HBA 4, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): COC(=O)c1ccc(Cn2cc(Cl)cn2)o1
InChIKey: MCOYWDJPRLEYGV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.65, ALogP 1.96, HBA 5, HBD 0, PSA 57.26, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1
InChIKey: QKFPGUJMZLUIHH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 256.3, ALogP 2.89, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): COC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc3c(ccn3C)c2)CC1
InChIKey: ZYEZGCLOOHTNAE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.45, ALogP 0.37, HBA 6, HBD 1, PSA 100.95, QED 0.76
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1ccco1
InChIKey: UXESOYBWNBYZDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.86, ALogP 4.83, HBA 6, HBD 2, PSA 84.98, QED 0.5
Compound (SMILES): CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: FTBCVXFZRZLFHQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.41, ALogP 4.88, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccc(Br)cc1
InChIKey: MGCKCVCOGMSODI-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 379.24, ALogP 3.39, HBA 5, HBD 1, PSA 70.5, QED 0.89
Compound (SMILES): Nc1cc(O)nc(SCc2csc(-c3ccccc3)n2)n1
InChIKey: ZANUESALAOPRGS-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 316.41, ALogP 3.18, HBA 7, HBD 2, PSA 84.92, QED 0.57
Compound (SMILES): Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccncc3)cc2)c1
InChIKey: WUMPEPHNNCQCPJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.56, ALogP 4.11, HBA 6, HBD 1, PSA 82.97, QED 0.47
Compound (SMILES): CCOCc1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1
InChIKey: URBNHHVENVDNDE-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 367.43, ALogP 3.95, HBA 6, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl
InChIKey: WQWLFQYLWHIPHJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.71, ALogP 4.36, HBA 5, HBD 2, PSA 120.95, QED 0.42
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)C(S)=Nc3cccc(C)c3)cc2c1
InChIKey: ZTVFWZVFHFJZIF-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 449.6, ALogP 5.94, HBA 5, HBD 2, PSA 57.95, QED 0.22
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: KJBJQLHGLGFLRC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.36, ALogP 2.65, HBA 6, HBD 0, PSA 77.61, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)c1ncoc1-c1ccc(Cl)cc1
InChIKey: BUHALZMBUHWLAJ-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 298.73, ALogP 4.25, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COc1cc2cc(CN(C(=O)Nc3ccccc3)C3CCCC3)c(O)nc2cc1OC
InChIKey: FCXCCTDEFSJNRP-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 421.5, ALogP 4.93, HBA 5, HBD 2, PSA 83.92, QED 0.59
Compound (SMILES): CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccc3[nH]c(O)nc3c2)s1
InChIKey: SDZRNTRVBKFYFA-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 442.53, ALogP 3.99, HBA 9, HBD 4, PSA 125.05, QED 0.3
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)c1
InChIKey: UVYVBTKQOCIMIW-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 461.42, ALogP 2.08, HBA 10, HBD 1, PSA 135.69, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)N(C)c2ccccc2C(=O)O)cc(OC)c1OC
InChIKey: YOISROUYNXCHQJ-MDZDMXLPSA-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 371.39, ALogP 3.09, HBA 5, HBD 1, PSA 85.3, QED 0.75
Compound (SMILES): Cc1ccc2c(CSc3nc4ccccc4c(=O)n3CCCO)cc(=O)oc2c1C
InChIKey: AFXFBLLMQINSEP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.51, ALogP 3.79, HBA 7, HBD 1, PSA 85.33, QED 0.29
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2ncn3c(cc4occc43)c2=O)c(OC)c1
InChIKey: CMQFDHHMFKEJNE-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 424.46, ALogP 2.4, HBA 8, HBD 1, PSA 100, QED 0.44
Compound (SMILES): N#C/C(=C\Nc1ccc(Cl)cn1)S(=O)(=O)c1ccccc1
InChIKey: JUYYLGBVCWJQLK-JLHYYAGUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.77, ALogP 2.99, HBA 5, HBD 1, PSA 82.85, QED 0.88
Compound (SMILES): COc1ccccc1CN(C)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: SXCYZANGBKBTNE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.48, ALogP 3.04, HBA 5, HBD 1, PSA 88.85, QED 0.61
Compound (SMILES): COc1ccc(C(C#N)N(C(=O)CCCl)c2ccccc2C)cc1
InChIKey: ICDGBMNRPFYTAE-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 342.83, ALogP 4.23, HBA 3, HBD 0, PSA 53.33, QED 0.74
Compound (SMILES): Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: HATQUGRTSUBJFI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.38, ALogP 1.23, HBA 6, HBD 1, PSA 96.44, QED 0.91
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cncc(-c3ccc(F)cc3)c2)C(C#N)=C(N)O1
InChIKey: BODRXYMQLVJWQN-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 393.42, ALogP 3.92, HBA 6, HBD 1, PSA 98.23, QED 0.79
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccc(Br)cc2)c(O)c1
InChIKey: NIIVQVOLZMKRSC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.29, ALogP 4.82, HBA 5, HBD 2, PSA 81.26, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SC(C)C3)no1
InChIKey: ZPFSICAETXATDG-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 414.51, ALogP 3.3, HBA 8, HBD 1, PSA 90.02, QED 0.51
Compound (SMILES): CN(C)CCCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2c(F)cccc2s1.Cl
InChIKey: ZPODCPRZYGQEEL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 490.63, ALogP 6.31, HBA 6, HBD 0, PSA 49.33, QED 0.27
Compound (SMILES): O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccncc1
InChIKey: BKPPHNVPJAFZCW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.47, ALogP 3.87, HBA 7, HBD 0, PSA 106.53, QED 0.31
Compound (SMILES): COc1ccc(-c2c[nH]c(SCCNC(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIKey: ILWZCNSYHOWHBA-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 397.46, ALogP 3.34, HBA 6, HBD 2, PSA 85.47, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc3ccccc3n2)cc1
InChIKey: VBVLKKDCNGYPFY-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 307.35, ALogP 2.61, HBA 4, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Cn2cccc2)c(C)c1
InChIKey: LKCCJUJCNXFRCO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 228.29, ALogP 2.74, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): NC(=O)c1ccc(N=Nc2c(O)nc3ccccc3c2O)cc1
InChIKey: AEQNIXBGGHIRSF-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 308.3, ALogP 3.16, HBA 6, HBD 3, PSA 121.16, QED 0.64
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1NC(=O)c1ccncc1
InChIKey: YSMCLGFBPNOEAG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.46, ALogP 3.45, HBA 5, HBD 2, PSA 97.39, QED 0.66
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XPYGQDCWPUUOMS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.47, ALogP 2.52, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): Cc1cc(-c2ccccc2)nc(S(C)(=O)=O)n1
InChIKey: XCUSWLFCHWZTEX-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 1.86, HBA 4, HBD 0, PSA 59.92, QED 0.76
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C(\C=O)c3nc4cc(Cl)ccc4o3)cc2)s1
InChIKey: SKJVFUIUEWSROH-ZRDIBKRKSA-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 489.97, ALogP 4.35, HBA 9, HBD 2, PSA 127.08, QED 0.28
Compound (SMILES): Cc1cccc(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: BCGBTMSHMPJADC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.01, ALogP 6.74, HBA 5, HBD 0, PSA 51.96, QED 0.33
Compound (SMILES): Cc1ccc(C2=N/C(=C\N(C)C)C(=O)O2)cc1
InChIKey: CFEDQSBXLMNVQP-FLIBITNWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 230.27, ALogP 1.7, HBA 4, HBD 0, PSA 41.9, QED 0.57
Compound (SMILES): COC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12
InChIKey: CEBIYJKNYVGOPH-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 454.48, ALogP 1.93, HBA 8, HBD 1, PSA 105.09, QED 0.47