lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 = 34924 nM (pChEMBL 4.460000038146973)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant N-terminal GST-tagged TNKS1 (1001 to 1327(end) residues) expressed in Sf9 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant N-terminal GST-tagged TNKS2 (849 to 1166(end) residues) expressed in Sf9 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): COc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c([N+](=O)[O-])c1
InChIKey: CLINSXWBVGSCLK-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 314.3, ALogP 1.91, HBA 5, HBD 0, PSA 89.75, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1OC
InChIKey: ABSPPERXNFIADP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.47, ALogP 2.93, HBA 9, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N(C)C(C)c3nccs3)no2)cc1
InChIKey: VAXYVMYQBDHBKT-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 385.45, ALogP 3.75, HBA 7, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1F
InChIKey: QVKBBVXZECVGQF-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 413.47, ALogP 3.47, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CN(C(=O)c1ccc2c(c1)OCO2)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: CRGQCTVVHTYCNJ-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 372.47, ALogP 3.25, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CC(C)c1cc(C(=O)NCc2ccco2)no1
InChIKey: MJDAYBZGMRKIIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.25, ALogP 2.32, HBA 4, HBD 1, PSA 68.27, QED 0.88
Compound (SMILES): N#Cc1cc2c(nc1S)CCCCCC2
InChIKey: KJZGSJGINZZEDY-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.32, ALogP 2.9, HBA 3, HBD 1, PSA 36.68, QED 0.68
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C#N)cn1
InChIKey: WJIPEXLQAXPWGG-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 197.24, ALogP 2.36, HBA 3, HBD 0, PSA 41.61, QED 0.7
Compound (SMILES): O=C(NC1CCCC1)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2
InChIKey: VXVAXTVQJBEBRG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.46, ALogP 2.09, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3)CC2)cc1
InChIKey: YHUZLEZGVSCQGH-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 402.52, ALogP 2.43, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(O)c(CC(=O)O)s2)cc1
InChIKey: VUCFIEJHQDKXBJ-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 291.37, ALogP 3.44, HBA 4, HBD 2, PSA 70.42, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: JBZAFVRGBMGZNO-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 410.52, ALogP 2.05, HBA 5, HBD 1, PSA 100.62, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)nc3)CC2)c(C)c1
InChIKey: DOQIVGZOZNYGKL-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 451.93, ALogP 2.04, HBA 6, HBD 0, PSA 96.88, QED 0.51
Compound (SMILES): CC1CCCN(C(=O)Cn2c(=O)oc3ccccc32)C1
InChIKey: KWHYIGPGYICAHI-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 274.32, ALogP 1.85, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): C[C@@H]1O[C@H](O[C@H]2C[C@@H](O)[C@@]3(CO)[C@H]4[C@@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@@H](O)[C@H](O)[C@@H]1O.O.O.O.O.O.O.O.O
InChIKey: TYBARJRCFHUHSN-BRIWSOLKSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CCc1ccccc1NCc1nnc2n1CCCCC2
InChIKey: RIUFGRZTWXZIDM-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 270.38, ALogP 3.18, HBA 4, HBD 1, PSA 42.74, QED 0.93
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1
InChIKey: QKSVNBWCNXZWFH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.53, ALogP 4.56, HBA 4, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: NONBOPLFGGVILN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.66, ALogP 4.08, HBA 6, HBD 1, PSA 84.94, QED 0.48
Compound (SMILES): CN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C1CCS(=O)(=O)C1
InChIKey: DAEAWKOMNJOUNC-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 436.6, ALogP 2.52, HBA 7, HBD 0, PSA 85.16, QED 0.67
Compound (SMILES): O=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIKey: BQTFYFHDGXXVMJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.55, ALogP 3.15, HBA 4, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CCN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(C)cs1
InChIKey: PBWOFXZYBFZQTL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.5, ALogP 2.77, HBA 10, HBD 0, PSA 102.83, QED 0.42
Compound (SMILES): Cc1ccc(N(C(=O)c2cccs2)C2C=CS(=O)(=O)C2)cc1
InChIKey: YTVUMXVJCMJPIB-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 333.43, ALogP 3.01, HBA 4, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): OCCN(CCO)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: NTFIXEKMMYPNIY-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 429.55, ALogP 1.75, HBA 9, HBD 2, PSA 94.84, QED 0.61
Compound (SMILES): O=C(CSc1cn(Cc2ccccc2)c2ccccc12)Nc1nccs1
InChIKey: PGZBYZSNZQTPID-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.51, ALogP 4.88, HBA 5, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CCC(Sc1nc2ccccc2c2nc(CCc3c(C)n[nH]c3C)nn12)C(=O)Nc1ccc(F)cc1
InChIKey: PGGYBDUANIHLIU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.61, ALogP 5.05, HBA 7, HBD 2, PSA 100.86, QED 0.23
Compound (SMILES): CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1
InChIKey: HVPQHGKOHCKROL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.33, ALogP 1.08, HBA 4, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): Cc1nc2cc(Cl)ccc2n1CCO
InChIKey: NINUGANODFZIOM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 210.66, ALogP 1.99, HBA 3, HBD 1, PSA 38.05, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1C
InChIKey: VWHLDNBYDDTFMX-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 276.32, ALogP 3.53, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NC(=O)C1CCCO1
InChIKey: JVJNPFISUYOVDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.68, ALogP 2.16, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(N)=O)c2)c1
InChIKey: IBRMBVJYWBCMHW-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 304.37, ALogP 2.2, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)NNC(=O)c2c(C)nc3ccccn23)c1
InChIKey: QYMRJYDSPZJMCM-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 418.48, ALogP 2.06, HBA 7, HBD 2, PSA 111.03, QED 0.54
Compound (SMILES): O=C(CNC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
InChIKey: SLGDLNKRQOSCDZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.44, ALogP 3.85, HBA 5, HBD 3, PSA 113.37, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCN1C(=O)c2ccccc2C1=O
InChIKey: VALMRMPVNUTAII-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.28, ALogP 0.81, HBA 6, HBD 1, PSA 105.92, QED 0.64
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1cccnc1
InChIKey: BDJDHGFOYURNPA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.79, ALogP 4.24, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): Cn1nc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc2c1=O
InChIKey: MGLKQTUCSFHCGF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.33, ALogP 1.64, HBA 8, HBD 1, PSA 133.43, QED 0.4
Compound (SMILES): CCCCC(=O)N(CCOC)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: UUTWLHLFZDUCON-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.46, ALogP 3.38, HBA 6, HBD 0, PSA 64.55, QED 0.69
Compound (SMILES): O=C(CSc1nc(O)cc(-c2ccccc2)n1)Nc1ccccn1
InChIKey: GEUGDSCMGCWFML-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 338.39, ALogP 2.98, HBA 6, HBD 2, PSA 88, QED 0.55
Compound (SMILES): CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(O)c(OC)c1
InChIKey: COBRJKVWLLHXJR-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 519.62, ALogP 2.21, HBA 9, HBD 4, PSA 170.1, QED 0.31
Compound (SMILES): COc1ccc(C(O)C2=CCCC2=O)cc1
InChIKey: VUXSKTNXBJRYBH-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 218.25, ALogP 2.02, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)cc1
InChIKey: VGGZDCXGAKWTFG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.57, ALogP 3.33, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): N=C1/C(=C\c2ccc(O)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12
InChIKey: NUJPOYJDMNPENS-ULKQKBTCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.43, ALogP 1.26, HBA 7, HBD 2, PSA 118.65, QED 0.74
Compound (SMILES): CCCCOc1ccc(Cn2c(=O)sc3ccccc32)cc1OC
InChIKey: GEEHLPRUBVMJGB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.45, ALogP 4.3, HBA 5, HBD 0, PSA 40.46, QED 0.6
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1C
InChIKey: COTDXTBETLUWFX-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 443.53, ALogP 3.81, HBA 7, HBD 2, PSA 121.28, QED 0.52
Compound (SMILES): Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1
InChIKey: MUVBGRQPURAFNG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 429.51, ALogP 4.47, HBA 7, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1Sc1ccccc1[N+](=O)[O-]
InChIKey: QXGSQQIKZLOJAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.38, ALogP 3.82, HBA 6, HBD 1, PSA 86.98, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: PJXFITMKOXRQSH-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 404.49, ALogP 2.32, HBA 6, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): O=C1COc2ccc(NC(=O)N3CCN(c4ccccc4Cl)CC3)cc2N1
InChIKey: VBCQMSZCKCFYGU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.84, ALogP 3.03, HBA 4, HBD 2, PSA 73.91, QED 0.83
Compound (SMILES): CCOC(=O)Cn1c(=O)n(C2CCCCC2)c2nc(-c3c(F)cccc3Cl)nc(C(N)=O)c21
InChIKey: SYFUZDHGTXQMGG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.91, ALogP 3.22, HBA 8, HBD 1, PSA 122.1, QED 0.55
Compound (SMILES): COc1ccc(C(=O)CSC2=C(C#N)C3(CCCCC3)C(C#N)=C(N)N2)cc1
InChIKey: WNTPCRPNQJFXIC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.5, ALogP 3.59, HBA 7, HBD 2, PSA 111.93, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1
InChIKey: CSJQDZLYQNEUTG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 2.13, HBA 5, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1
InChIKey: XUTQOBDWRPLXGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.5, ALogP 3.25, HBA 7, HBD 0, PSA 78.26, QED 0.23
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2C)cc1OC
InChIKey: CMODDDLDQMYFHB-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 378.45, ALogP 1.45, HBA 8, HBD 0, PSA 78.71, QED 0.7
Compound (SMILES): COc1ccc(N2C(N)=NC(N)=NC23CCCC3)cc1.Cl
InChIKey: SDBZXZGFXOQUBZ-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 273.34, ALogP 1.41, HBA 6, HBD 2, PSA 89.23, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: AMWFSXJUCDPPEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.51, ALogP 0.48, HBA 7, HBD 1, PSA 110.48, QED 0.59
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCCO2)c(=O)[nH]c1=O
InChIKey: GAPSJJBCMKPBNP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.44, ALogP 1.09, HBA 6, HBD 2, PSA 110.42, QED 0.76
Compound (SMILES): CSc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CCCC4)cc2)cc1
InChIKey: IESNKQUDFZLCQJ-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 404.58, ALogP 5.36, HBA 3, HBD 1, PSA 34.03, QED 0.56
Compound (SMILES): CSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: QZJYKQRNIIEFFS-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 288.33, ALogP 3.57, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3nnc(C)c-3c2N)cc1Cl
InChIKey: DYYONNGWKZZPJD-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 446.96, ALogP 3.01, HBA 8, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): CCC(C)NC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21
InChIKey: ILOHYLSENRGWPB-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 353.42, ALogP 3.42, HBA 4, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2F)C(c2ccsc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: LDBZZIDGXREODI-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 410.51, ALogP 5.97, HBA 4, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): O=C(NC=NOCc1cccc(C(F)(F)F)c1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21
InChIKey: OCQPDVAVDUSOGL-HTAPYJJXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.44, ALogP 5.03, HBA 5, HBD 1, PSA 72.39, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccccc3)cnn2-c2cccc(F)c2)CC1
InChIKey: MONAKDKSXRUMQP-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 478.57, ALogP 5.06, HBA 5, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: GJQDHUNCHIMVJZ-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 361.83, ALogP 4.56, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): Cc1c(Cl)c(C(=O)N2CCCc3ccccc32)nn1C
InChIKey: MFSUBTQDDIDIBC-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 289.77, ALogP 2.97, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CN(C)CCCNc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIKey: UFGDIIKWGXDLFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.41, ALogP 3.66, HBA 4, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)NCc1ccc(Cl)cc1
InChIKey: ICULCQQZFHRFJH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.97, ALogP 4.63, HBA 7, HBD 3, PSA 79.8, QED 0.3
Compound (SMILES): CCN1C(=O)C(CC(=O)NC)N(NC(=O)c2ccccc2)C1=S
InChIKey: ZCRYHTWNWVNEEQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 334.4, ALogP 0.29, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): O=c1oc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)nc2ccccc12
InChIKey: ZKFSJQDHHGMGOY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.4, ALogP 3.79, HBA 5, HBD 1, PSA 89.27, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1-c1nnc(S)n1C1CCCCC1
InChIKey: SXOYEPCYIHPRBW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.85, ALogP 4.4, HBA 5, HBD 1, PSA 39.94, QED 0.85
Compound (SMILES): Cc1nc(NCC2CCCO2)c2nnn(Cc3c(F)cccc3Cl)c2n1
InChIKey: MTFGPNSPPLEHTJ-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 376.82, ALogP 2.96, HBA 7, HBD 1, PSA 77.75, QED 0.74
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: VBQUUEMYGITEBQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.35, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.77