lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nccs1)C(=O)c1c[nH]c2ccccc12
InChIKey: QXWUXNUOPOLUHR-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 271.3, ALogP 2.45, HBA 4, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)C(C)(C)C)C1
InChIKey: JUNMWRBLMQORKI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.9, ALogP 4.1, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C#N)c2nc(C)cc(C)n2)cc1
InChIKey: GJMRUDSETROKOW-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 302.36, ALogP 2.08, HBA 5, HBD 0, PSA 86.95, QED 0.64
Compound (SMILES): CN1C(=S)SC(/[N+]([O-])=C\c2ccccc2)C1(C)C
InChIKey: VYWRIPAWKUXWBE-OQLLNIDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 280.42, ALogP 2.68, HBA 3, HBD 0, PSA 29.31, QED 0.27
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XGPXYJGAYOXHRU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.41, ALogP 2.68, HBA 6, HBD 3, PSA 118.65, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(OC)c1
InChIKey: HTOFWBIHIROKSS-ACCUITESSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 457.55, ALogP 3.61, HBA 6, HBD 2, PSA 106.09, QED 0.62
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)c2ccccc2)cc1
InChIKey: VWNHMYTXPDFSEC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.53, ALogP 3.34, HBA 6, HBD 0, PSA 93.22, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIKey: SNMNKYDQCLBQSV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.43, ALogP 3.32, HBA 4, HBD 2, PSA 88.41, QED 0.7
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C1CCCCC1
InChIKey: ROWVRPIYRRNYFJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): CSCC[C@@H](C(=O)O)N1Cc2ccccc2C1=O
InChIKey: IQXRWPVUENIJCR-NSHDSACASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.33, ALogP 1.85, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CSc2nccn2C)n1
InChIKey: RUNIYWSYKVGUQC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.42, ALogP 2.23, HBA 9, HBD 2, PSA 103.77, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC
InChIKey: WOBYUEXPEIGDAA-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 375.45, ALogP 2.96, HBA 5, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N
InChIKey: OMTAFPSNTKZADS-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 448.52, ALogP 5.43, HBA 6, HBD 0, PSA 80.05, QED 0.26
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(O)n2)nc1C
InChIKey: QUQPWHIAVSOQNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.54, ALogP 3.15, HBA 10, HBD 3, PSA 134.53, QED 0.26
Compound (SMILES): CCCC(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: PTYFLWYLXDUJPO-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 286.38, ALogP 3.02, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): COc1cc(OC)c(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)cc1Cl
InChIKey: ILPCUMUMXPOJJP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.85, ALogP 6.55, HBA 4, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1cncc(Br)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: WUGZMWGWJOBZTM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 530.38, ALogP 2.17, HBA 8, HBD 2, PSA 140.38, QED 0.43
Compound (SMILES): Cc1ccc(-c2noc(CNC(=O)COc3ccccc3C)n2)cc1
InChIKey: XULJJCATXDAZSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 3.05, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): COc1cc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc(OC)c1OC
InChIKey: ZNQRYRHTUSOZGS-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 445.5, ALogP 2.52, HBA 6, HBD 1, PSA 106.53, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(=O)O)o1
InChIKey: GECDNJNYMZBVBU-LBPRGKRZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.44, ALogP 3.05, HBA 7, HBD 2, PSA 114.55, QED 0.71
Compound (SMILES): Cn1cc(-c2ccccc2C(N)=O)c(=O)c2ccccc21
InChIKey: DVRDXOJGSUVUPV-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 278.31, ALogP 2.3, HBA 3, HBD 1, PSA 65.09, QED 0.78
Compound (SMILES): O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCCc2ccccc21
InChIKey: DAHWRWPUORPPFK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.46, ALogP 2.44, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): S=C(NCCc1ccccc1)N1CCCCC1
InChIKey: MGICFDHZUDIPGA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 248.4, ALogP 2.59, HBA 1, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Cc1ccc(OCC(=O)N2CCCCCCC2)cc1
InChIKey: FCMDAGDLMMHXLB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.36, ALogP 3.17, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1O
InChIKey: SSDQHOMLUVVACD-VOTSOKGWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.28, ALogP 2.26, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1
InChIKey: WCZDODNEUXVJGQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 277.33, ALogP 2.8, HBA 4, HBD 2, PSA 85.06, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc(C(C)=O)c1C
InChIKey: RTOHZYLLXNTCJH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.44, ALogP 1.94, HBA 9, HBD 2, PSA 141.01, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(N(C)C)cc3)nn2C1c1ccncc1
InChIKey: UWMGMAVKZCJNBI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.56, ALogP 4.34, HBA 8, HBD 2, PSA 97.2, QED 0.42
Compound (SMILES): O=c1c(CN2CCN(Cc3ccccc3)CC2)coc2ccc(Cl)cc12
InChIKey: QQZAPMNDTBFKJB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.86, ALogP 3.76, HBA 4, HBD 0, PSA 36.69, QED 0.7
Compound (SMILES): CCSc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)s1
InChIKey: ILFYKBAZGZYWHQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.51, ALogP 2.95, HBA 6, HBD 1, PSA 75.19, QED 0.62
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1
InChIKey: NCYUHHZVCWIRLQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.28, ALogP 5.51, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CNc1sc(C(=O)c2cccs2)c(N)c1-c1nc2ccccc2s1
InChIKey: XLOJOFCNWNGSGN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.51, ALogP 4.94, HBA 7, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1ccc(OCC(O)CNCc2ccco2)c(Cl)c1)N1CCOCC1
InChIKey: HCPAOOVJYOYTTM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.91, ALogP 1.48, HBA 7, HBD 2, PSA 101.24, QED 0.62
Compound (SMILES): c1ccc(-c2nnc(SCc3cn4ccsc4n3)o2)cc1
InChIKey: HKQGGJVGZUFBJJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.39, ALogP 3.74, HBA 7, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): COCc1cc(O)nc(N=C(N)Nc2cccc(Cl)c2)n1
InChIKey: JVFOYKQPDDBBMW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.74, ALogP 2.04, HBA 5, HBD 3, PSA 105.65, QED 0.59
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21
InChIKey: KXNXVPWYOJLVER-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.42, ALogP 1.67, HBA 9, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1
InChIKey: FNRNYVURAACLBA-CVEARBPZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.47, ALogP 2.46, HBA 6, HBD 0, PSA 81.75, QED 0.61
Compound (SMILES): CCCOP(=O)(OCCC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: XUDWYJJRYZNXJR-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 391.4, ALogP 5.54, HBA 5, HBD 2, PSA 84.86, QED 0.49
Compound (SMILES): CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIKey: SZOCLZQRHVCKLE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.38, ALogP 3.35, HBA 7, HBD 2, PSA 110.21, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3C)C2=O)cc1
InChIKey: XLNWLMNYIADUDP-LFIBNONCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.45, ALogP 3.1, HBA 6, HBD 1, PSA 80.64, QED 0.77
Compound (SMILES): COC(=O)[C@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1
InChIKey: CQMXGKREJGXFPL-JLSDUUJJSA-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 338.41, ALogP 3.13, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(COCc1cc(-c2ccc(F)cc2)on1)Nc1cc(Cl)cc(Cl)c1
InChIKey: XTZOZWUHDACEAD-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 395.22, ALogP 4.94, HBA 4, HBD 1, PSA 64.36, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(=O)n4nc(Nc5cc(C)ccc5C)sc4nc3c2)cc1
InChIKey: VMQVZJWTVLFHRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.54, ALogP 4.93, HBA 8, HBD 2, PSA 97.62, QED 0.38
Compound (SMILES): CCCCOc1ccc(Cc2c(Cl)nc(SC)nc2N2CCOCC2)cc1
InChIKey: KVPDMKJIAFKGCR-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 407.97, ALogP 4.46, HBA 6, HBD 0, PSA 47.48, QED 0.28
Compound (SMILES): CCOc1ccccc1CNCc1c(C(=O)O)n(Cc2ccc(F)cc2)c2cc(C)ccc12
InChIKey: XUQJUNGZMHCHOS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.52, ALogP 5.52, HBA 4, HBD 2, PSA 63.49, QED 0.36
Compound (SMILES): COC(=O)c1cc(COc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)c(C)o1
InChIKey: ZMADVJFOYAPZRL-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 386.4, ALogP 4.57, HBA 7, HBD 0, PSA 88.11, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccc(F)cc2)c2nnnn2C(C)C)CC1
InChIKey: BHLLCKFORWOZCK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.5, ALogP 3.31, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): CCC(=O)NC(=Nc1ccc(OC)cc1)Nc1nc(C)cc(C)n1
InChIKey: NGSOHACVLXMUCO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1226.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 327.39, ALogP 2.73, HBA 5, HBD 2, PSA 88.5, QED 0.67
Compound (SMILES): COC(=O)c1cc(N=Nc2sc(N)nc2C)cc(C(=O)OC)c1
InChIKey: CXJZFJNVSZSPIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.36, ALogP 3.02, HBA 9, HBD 1, PSA 116.23, QED 0.68
Compound (SMILES): COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)n2)cc1
InChIKey: YKFYCOYQMBMOCR-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 442.5, ALogP 4.74, HBA 8, HBD 0, PSA 83.04, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1
InChIKey: HNOXYRUTZPAAFZ-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 332.4, ALogP 3.68, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): ON1C2CCCCC2N(O)C1c1ccccc1
InChIKey: GLCYWTAXMAFMTK-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 234.3, ALogP 2.39, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)Cc1cccs1
InChIKey: IHLKRVWMIRLFSW-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 340.24, ALogP 3.38, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccn2cc(-c3ccc(Br)cc3)nc2c1
InChIKey: AFYSTHGPBTXVDY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 287.16, ALogP 4.07, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIKey: MMTWPSBVCICZHS-PRFFCKGPSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 573.69, ALogP 4.15, HBA 9, HBD 2, PSA 105.87, QED 0.29
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIKey: BVFGFWOGCVXIFG-UHFFFAOYSA-N
Target: Dihydrolipoyl dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHH9
Assay: Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 299.29, ALogP 0.05, HBA 8, HBD 0, PSA 91.9, QED 0.66
Compound (SMILES): OCC1(CO)COC2(CCCC2)N1
InChIKey: IEUAZNHOIZPQER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 187.24, ALogP -0.4, HBA 4, HBD 3, PSA 61.72, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccccc2)C1=O
InChIKey: UDDBFDQLKHZOHF-CMDGGOBGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.45, ALogP 1.75, HBA 6, HBD 1, PSA 113.45, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2)cc1OC
InChIKey: XBDFDIKYUYOWMP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.51, ALogP 4.03, HBA 6, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): CN1CCNC(=O)C1CC(=O)O
InChIKey: FQKYGXLDOAFGCC-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 172.18, ALogP -1.11, HBA 3, HBD 2, PSA 69.64, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: CNUZBFWUVAVFPB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 371.39, ALogP 2.45, HBA 5, HBD 1, PSA 92.09, QED 0.83
Compound (SMILES): Sc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: XHCJJKXDFFZHKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.84, ALogP 3.88, HBA 5, HBD 2, PSA 42.74, QED 0.7
Compound (SMILES): CCN(CC)c1nc(C#N)nc(N2CCOCC2)n1
InChIKey: MTSHGINACZMIAM-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 262.32, ALogP 0.43, HBA 7, HBD 0, PSA 78.17, QED 0.78
Compound (SMILES): CCC(C)Sc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIKey: IYPHLBGFFPJHHC-ZYUJRSTESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.59, ALogP 3.41, HBA 6, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1c2ccccc2Sc2ccccc21
InChIKey: FUXUOVRQJISKLH-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 464.55, ALogP 5.74, HBA 7, HBD 1, PSA 71.26, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(Cl)ccc2O)cc1
InChIKey: MVLSKDWUTDAVET-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.73, ALogP 3.24, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4cc5sccc5n4C)CC3)CC2C)c1
InChIKey: WOVOGKUAIMHWFW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.64, ALogP 4.14, HBA 5, HBD 0, PSA 48.79, QED 0.59
Compound (SMILES): CCc1cccc(C)c1Nc1c(-c2cccc(O)c2)nc2cnccn12
InChIKey: CODMSXYOMPDDMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.42, ALogP 4.72, HBA 5, HBD 2, PSA 62.45, QED 0.56
Compound (SMILES): O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIKey: GKJTXOMWHZIDCV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.56, ALogP 5.67, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): COn1cnnc1-c1ccccc1
InChIKey: HATOUQBOQVBBJK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 175.19, ALogP 1, HBA 4, HBD 0, PSA 39.94, QED 0.68
Compound (SMILES): O=C(/C=C\c1ccccc1)NC1CC(=O)N(c2ccccc2)C1
InChIKey: QPAHNLMVFVHLIA-QXMHVHEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 306.37, ALogP 2.62, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCCC(=O)Nc1nc2c(s1)COc1ccccc1-2
InChIKey: VXXHIIUVQMGUMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.35, ALogP 3.44, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(C)CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCCCC2)o1
InChIKey: SDEKEKLLLPTMQY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.59, ALogP 4.6, HBA 4, HBD 1, PSA 65.79, QED 0.57
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: AHKXOJFLQCOBFD-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 361.24, ALogP 3.15, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCc1c2c(nc3cccc(OC)c13)OC(CC)C2
InChIKey: FSQVRBNVZIYHPY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.33, ALogP 3.52, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: HZFVOJVVMYWYOD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.51, ALogP 2.73, HBA 5, HBD 1, PSA 88.85, QED 0.65
Compound (SMILES): Cc1cc(C)n(-c2nnc(Nc3ccc(C(C)C)cc3)c3ccccc23)n1
InChIKey: NNFIQFOQNCOHTQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.46, ALogP 5.3, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COc3cccc(C)c3)ccc21
InChIKey: RWJQIWZQQAAOBL-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 358.44, ALogP 5.14, HBA 3, HBD 1, PSA 43.26, QED 0.54
Compound (SMILES): CC(C)=CCC12Oc3cc(O)ccc3C1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3
InChIKey: GPSKVSZZHKDRDQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 436.46, ALogP 4.19, HBA 7, HBD 3, PSA 105.45, QED 0.61
Compound (SMILES): Cl.O=C(O)CCCCCNc1ncnc2ccc(Br)cc12
InChIKey: KDWSLSIYZIAFLB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.21, ALogP 3.45, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): N#Cc1c(NC(=O)CCCl)sc2c1CCCCC2
InChIKey: LLWGECDSVWTFQA-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 282.8, ALogP 3.46, HBA 3, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): COc1ccc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc1
InChIKey: CWVUNEIBYOPJHQ-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 263.25, ALogP 1.56, HBA 4, HBD 2, PSA 93.5, QED 0.64
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4cc(Cl)ccc4C)CC3)ccc21
InChIKey: QYCAJURWPSVVKE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.01, ALogP 4.55, HBA 4, HBD 1, PSA 74.65, QED 0.6
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)sc(C)c1C
InChIKey: MEICPLKIQMTICQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.52, ALogP 2.98, HBA 6, HBD 2, PSA 104.81, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1
InChIKey: JOCUYBDHVQAQLZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.59, ALogP 4.5, HBA 7, HBD 1, PSA 73.97, QED 0.37
Compound (SMILES): CCOC(=O)CCSc1nc(C)c2cc(C)c(C)cc2n1
InChIKey: SJKCLIUERSCZAI-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 304.42, ALogP 3.6, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)no1
InChIKey: CNDXTSFATZIFGG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 596.35, ALogP 4.87, HBA 6, HBD 3, PSA 113.33, QED 0.31