lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(OC)c(C)c2OC)CC1
InChIKey: BSJRIUHGJJTIDR-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 321.42, ALogP 2.79, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3C4C=CC(C4)C3C(=O)O)cc2)n1
InChIKey: HVEIJRPFCHFENC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.47, ALogP 2.05, HBA 6, HBD 3, PSA 138.35, QED 0.6
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)cc2)c1
InChIKey: ODZBEPDWPRBBFT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.48, ALogP 3.39, HBA 5, HBD 2, PSA 97.64, QED 0.59
Compound (SMILES): Cc1cccc(OCCc2nnc(N)s2)c1C
InChIKey: IWMMMLSLFRKQMB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.34, ALogP 2.36, HBA 5, HBD 1, PSA 61.03, QED 0.9
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIKey: RIQNYNZBIKGAOW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.55, ALogP 3.13, HBA 9, HBD 1, PSA 113.41, QED 0.48
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21
InChIKey: SUHCRFALJQHHDW-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 350.42, ALogP 3.44, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): COc1ccc(CCN2C(=O)N(c3ccc(OC)cc3)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: YNOAQRJYCFKVLP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.56, ALogP 4.12, HBA 6, HBD 1, PSA 97.41, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccccc1OC)O2
InChIKey: AESMLIDARTTYSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.55, ALogP 1.33, HBA 7, HBD 1, PSA 119.08, QED 0.65
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)Cc2nonc2C)CC1
InChIKey: JAUKMMOETOHNIC-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 385.46, ALogP 2.73, HBA 6, HBD 0, PSA 85.53, QED 0.68
Compound (SMILES): COc1ccc(CNc2ncc(-c3ccc(Cl)cc3)n2C)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: YBIJPGKNCPOCCI-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 387.87, ALogP 4.38, HBA 6, HBD 1, PSA 57.54, QED 0.65
Compound (SMILES): COCCn1c(COc2ccc(OC)cc2)nc2ccccc21
InChIKey: RYQVREBOIVNRLW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 3.27, HBA 5, HBD 0, PSA 45.51, QED 0.67
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)c1
InChIKey: MEKUCHQKXBAKLQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.46, ALogP 3.94, HBA 6, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)s1
InChIKey: FFUDCAHDJPGDDO-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 394.52, ALogP 2.96, HBA 6, HBD 2, PSA 101.05, QED 0.78
Compound (SMILES): CC1(C)CC(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)N1
InChIKey: IJOBZIJWMKELRX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.37, ALogP 4.33, HBA 4, HBD 2, PSA 67.2, QED 0.63
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OC(C)C)cc2oc1=O
InChIKey: FVDNACJNNNZBAQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 2.6, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): Cc1cc(C)n(C(=O)CNC(=O)C2COc3ccccc3O2)n1
InChIKey: UTELGUOXRYQSRV-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 315.33, ALogP 1.1, HBA 6, HBD 1, PSA 82.45, QED 0.92
Compound (SMILES): CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Oc1ccccc1Cl
InChIKey: AENNPOAOTGJSSF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.81, ALogP 4.47, HBA 6, HBD 0, PSA 74.2, QED 0.62
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3Cc3ccccc3)N3CCOCC3)cc2c1
InChIKey: LEEMAIJIMWZFHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.51, ALogP 2.96, HBA 8, HBD 1, PSA 89.19, QED 0.5
Compound (SMILES): O=C(CSC1CC(=O)N(CCc2ccccc2)C1=O)Nc1cccc(Cl)c1
InChIKey: MDZGHORSARKELZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.9, ALogP 3.38, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIKey: XAOUVNOSXLKQJY-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 455.49, ALogP 1.64, HBA 9, HBD 1, PSA 143.68, QED 0.5
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc1Cl
InChIKey: DWFYTOSMDMEKAT-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 437.95, ALogP 2.6, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)NN=C(S)NCc2ccco2)c1
InChIKey: UCDILTWKMCJXJL-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 335.39, ALogP 2.02, HBA 5, HBD 3, PSA 85.09, QED 0.33
Compound (SMILES): Cc1csc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
InChIKey: VWKRATOETJIIRB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.49, ALogP 3.53, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): COc1cccc(N2CN(C3CCCCC3)CN=C2S)c1
InChIKey: YQJJGXBUNWTCBP-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 305.45, ALogP 3.35, HBA 4, HBD 1, PSA 28.07, QED 0.87
Compound (SMILES): CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(Cl)o1
InChIKey: OCXVWOIXVDBWRO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.82, ALogP 3.11, HBA 5, HBD 0, PSA 62.88, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIKey: KNGNLBCPIBITEX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.42, ALogP 2.97, HBA 7, HBD 1, PSA 87.66, QED 0.66
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(-c4ccc(C)c(C)c4)c(-c4ccco4)nc32)cc1
InChIKey: SVZNJVFJUBWOOB-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 396.45, ALogP 4.76, HBA 6, HBD 0, PSA 65.85, QED 0.44
Compound (SMILES): CC(=O)NC1C(=O)N=C(SC(C)C(=O)Nc2cccc(Cl)c2)NC1=O
InChIKey: MUJSPIPYVOBUSS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.83, ALogP 0.92, HBA 5, HBD 3, PSA 116.73, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cn1
InChIKey: FQDAFXQNCJCREI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.42, ALogP 3.15, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1
InChIKey: JYUVVMHJBCQESP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.33, ALogP 2.69, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): N#Cc1c2c(c(Nc3ccc(O)cc3)n3c1nc1ccccc13)CCC2
InChIKey: HLBVUEBBNPWRIH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.39, ALogP 4.3, HBA 5, HBD 2, PSA 73.35, QED 0.53
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIKey: JEHGLWFPPCMNOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.43, ALogP 2.84, HBA 8, HBD 0, PSA 111.22, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCN=C1SCc1ccccc1
InChIKey: WFOYMSDJTZLOAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.38, ALogP 1.55, HBA 4, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3
InChIKey: BZINTWDYEPHEOE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.68, ALogP 2.47, HBA 1, HBD 2, PSA 27.82, QED 0.68
Compound (SMILES): CN(C)C=O.Oc1cccc2c(NC(S)=Nc3ccc(OC(F)F)cc3)cccc12
InChIKey: JJHVPEDBPMWLQL-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 433.48
Compound (SMILES): Cl.c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1
InChIKey: ADIBXFNNLLUZST-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.41, ALogP 2.7, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NCCC1=CCCCC1
InChIKey: LMEJYIMTVDFCOW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.28, ALogP 4.09, HBA 3, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3C)C2=O)cc1
InChIKey: SAQVQXVRLWXSEL-GDNBJRDFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.42, ALogP 3.01, HBA 5, HBD 1, PSA 71.41, QED 0.86
Compound (SMILES): CNc1ncc(C(=O)c2ccc(F)cc2)s1
InChIKey: YKYSGOJCXISTKX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 236.27, ALogP 2.55, HBA 4, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): C=CCNC(=S)NN(c1ccccc1)c1ccccc1
InChIKey: DYJGYEDTUDSDDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.4, ALogP 3.39, HBA 2, HBD 2, PSA 27.3, QED 0.5
Compound (SMILES): CN1CCN(Cc2nc(-c3cccs3)no2)CC1c1ccccc1
InChIKey: GPZBFLJYLXIQHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.45, ALogP 3.29, HBA 6, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C(C)N4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIKey: FEWKNWCZZUFSIY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.51, ALogP 4.89, HBA 5, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): CC(C)OCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PCYQLJRELVUXJI-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 365.43, ALogP -0.18, HBA 9, HBD 1, PSA 94.52, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: DLXSERVXPFDFMM-INIZCTEOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.51, ALogP 2.83, HBA 5, HBD 3, PSA 113.18, QED 0.58
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC
InChIKey: AJEKDMIJUIFEFS-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 371.39, ALogP 2.93, HBA 6, HBD 2, PSA 89.13, QED 0.84
Compound (SMILES): O=C1CC(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccccc1
InChIKey: VDDJJEXSUIKUFP-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 481.5, ALogP 2.34, HBA 5, HBD 0, PSA 78, QED 0.61
Compound (SMILES): Cc1ccccc1N=C(S)NCCc1ccccc1
InChIKey: WABSIDMENFBPNO-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 270.4, ALogP 3.74, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCC(C)[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O
InChIKey: QBNIMJWJKYAAJG-ACGXKRRESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.77, ALogP 2.64, HBA 2, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NCc1ccccc1
InChIKey: VQBJGKNKUVQWRD-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 279.34, ALogP 2.66, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1C(=O)c1ncc[nH]1
InChIKey: OAUMPPGMBJWDBJ-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 305.34, ALogP 2.57, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): CC1=NN(c2ccccc2C(=O)O)C(=O)C1N=Nc1ccccc1
InChIKey: OGFXKWDLRDEHMI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.32, ALogP 3.26, HBA 5, HBD 1, PSA 94.69, QED 0.88
Compound (SMILES): CCN(CC)CC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl
InChIKey: RUKPWJPQUMVVFV-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 309.49, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.66
Compound (SMILES): CCN(C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: FDZQMJNFMMZITR-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 530.55, ALogP 2.36, HBA 7, HBD 2, PSA 107.67, QED 0.49
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nnnn2C)n1
InChIKey: OYLZPEKSWAQXHS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.39, ALogP 1.32, HBA 10, HBD 2, PSA 120.32, QED 0.67
Compound (SMILES): COc1ccccc1CN1CCN(Cc2nc(-c3ccccc3)no2)CC1
InChIKey: NOWKUGWNMGBEAV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.45, ALogP 3.06, HBA 6, HBD 0, PSA 54.63, QED 0.67
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(=O)oc1
InChIKey: AUCCSLDJMHOAAZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.3, ALogP 0.86, HBA 4, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): CCOC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIKey: POHFRNFEFNZMIB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 317.41, ALogP 2.89, HBA 6, HBD 0, PSA 57.01, QED 0.64
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1ccccc1F
InChIKey: MZVZLPAVZDHXLP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.3, ALogP 4.39, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(N=Nc2ccc3ccccc3c2O)cc1
InChIKey: MKQFEBQHAPAJFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.31, ALogP 5.27, HBA 3, HBD 1, PSA 44.95, QED 0.63
Compound (SMILES): C=CCNCC(O)COc1ccc(C(C)=O)cc1OC.O=C(O)C(=O)O
InChIKey: KIDHNUNQDROBKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.34, ALogP 1.41, HBA 5, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1
InChIKey: RXCPQSJAVKGONC-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 325.3, ALogP 1.51, HBA 6, HBD 1, PSA 89.25, QED 0.79
Compound (SMILES): O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CGWJDORVWUJCPV-WXVAWEFUSA-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 562.59, ALogP 4.28, HBA 7, HBD 1, PSA 80.7, QED 0.46
Compound (SMILES): Cc1cccc(CSc2ncnc3c2cnn3Cc2ccccc2)c1
InChIKey: MTTRZKBIMYHEMA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.46, ALogP 4.48, HBA 5, HBD 0, PSA 43.6, QED 0.39
Compound (SMILES): Cc1cc(C)nc(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)n1
InChIKey: JLWPPMIJPFNOCZ-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.27, ALogP 4.82, HBA 3, HBD 0, PSA 25.78, QED 0.44
Compound (SMILES): CCC(CC)C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1
InChIKey: IDNFWCUZJIQKJB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.63, ALogP 3.36, HBA 8, HBD 1, PSA 87.66, QED 0.45
Compound (SMILES): CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccco1
InChIKey: WEBFMVQOWCKLEQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.81, ALogP 3.12, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(C)=O)c2)cc1
InChIKey: HPSHCVWCJZGUBR-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 434.56, ALogP 5.43, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c2C#N)CO1
InChIKey: RNRTXPUGQROPJP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 394.88, ALogP 3.64, HBA 5, HBD 2, PSA 99.42, QED 0.81
Compound (SMILES): CN1CCN(c2nc3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: PJPOOMYBVMXMQA-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 320.4, ALogP 2.14, HBA 5, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1
InChIKey: GUVIHSXZSDRKKZ-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 325.39, ALogP 3.78, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: IRDJQCDTBJJJRY-DHZHZOJOSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 321.38, ALogP 2.94, HBA 3, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): COC(=O)c1ccc(N2CCOCC2)c(F)c1
InChIKey: XKFBEJXUWWCIIO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.25, ALogP 1.45, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(Cl)cc2)cc1
InChIKey: KVRZGGZYHGXCED-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.74, ALogP 4.83, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CC1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1
InChIKey: RZJTYSAZYMRSHE-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 388.31, ALogP 4.9, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(C)cc23)cc1
InChIKey: KKKRSURCGYWYCC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.46, ALogP 2.96, HBA 3, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc2C1
InChIKey: RPDURMVUWGYUCX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.83, ALogP 3.15, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: IWNCNYWKJYPFBM-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 406.74, ALogP 4.12, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: QKYRXLPXSJZIQM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.29, ALogP 2.78, HBA 4, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2)c1
InChIKey: OAAVWHUTJIJKOU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Cc1cc(C)cc(NC(=O)CNC(c2ccccc2)c2ccccc2)c1
InChIKey: IHJNDTDHXHTBDA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.46, ALogP 4.62, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)c1
InChIKey: JLTWDFZAPSHREM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 472.52, ALogP 3.39, HBA 8, HBD 1, PSA 124.8, QED 0.47
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1C(=O)COc2ccccc21
InChIKey: BMKHEKVMOAIMRH-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 310.35, ALogP 2.67, HBA 3, HBD 1, PSA 58.64, QED 0.95
Compound (SMILES): Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12
InChIKey: BLVDPTMIBRCGJX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.45, ALogP 2.8, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(C)cc1C
InChIKey: PAMBFGPTCLSTRA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.41, ALogP 4.29, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3ccccn3)C2)cc1
InChIKey: WQQCYURXCFRCOD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.43, ALogP 1.92, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): CCCCn1nc(NC(=O)CC(C)C)c2cc3cc(OC)ccc3nc21
InChIKey: HGYCJJZBAHLZOR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.45, ALogP 4.38, HBA 5, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)nc1
InChIKey: LQYJKVQFYZSSPM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.33, ALogP 2.2, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): Cc1ccc(N=C(S)N=C(N)Nc2nc(C)c3cc(C)ccc3n2)c(C)c1
InChIKey: JAOIBLJSBWGXSB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 4.21, HBA 3, HBD 3, PSA 88.55, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QWNIBHPNYYQVID-AATRIKPKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.44, ALogP 1.89, HBA 5, HBD 0, PSA 70.83, QED 0.79
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1
InChIKey: HTPXJBLIHQMVLK-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 340.47, ALogP 3.11, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1
InChIKey: LLKBUJXZJMZFOK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.46, ALogP 1.58, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): CCCCN1C(=O)N(c2nnc(C(C)(C)C)s2)C(O)C1c1ccc(C)cc1
InChIKey: KYNPXZHXVQQSIR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.54, ALogP 4.25, HBA 5, HBD 1, PSA 69.56, QED 0.83