lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2nc3ccccc3c(=O)o2)cc1
InChIKey: AKSYEMYLRVYKAX-DHZHZOJOSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.31, ALogP 3.28, HBA 5, HBD 0, PSA 69.4, QED 0.55
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)NCc1ccco1
InChIKey: NAYMUUXNCJTSGI-VOTSOKGWSA-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 279.7, ALogP 3.4, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): CCn1cc(C(=O)NCCc2ccc(C)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: AVMWAVWXPFGWFO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.55, ALogP 2.55, HBA 5, HBD 1, PSA 88.48, QED 0.61
Compound (SMILES): O=C(CCC(=O)NNC(=O)COc1ccc(Br)cc1)NCc1ccccc1
InChIKey: YKHZFYDNZBRCDO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.29, ALogP 2.07, HBA 4, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\NCCC3=CCCCC3)C2=O)cc1
InChIKey: FDYKHQANRJACNC-GHRIWEEISA-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 353.42, ALogP 2.94, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIKey: SMYBYRJMOLMYAJ-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 441.6, ALogP 2.74, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1cn(C)c2ccccc12
InChIKey: JRXLQXBXUQNXDW-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 317.39, ALogP 3.88, HBA 3, HBD 0, PSA 37.6, QED 0.71
Compound (SMILES): OCCC1CN(Cc2cccn2-c2cccnc2)CCN1Cc1ccc(F)cc1
InChIKey: KRXHNFZHTCOGCW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.49, ALogP 3.08, HBA 5, HBD 1, PSA 44.53, QED 0.67
Compound (SMILES): CCCCN(CCCC)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: FMNCVGSAZVWVOH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 437.56, ALogP 1.83, HBA 7, HBD 0, PSA 98.45, QED 0.53
Compound (SMILES): CCN=c1ccccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: RCCOZGPWENYAKD-VQHVLOKHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP 2.94, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Nc1ccccc1C(N)=O
InChIKey: JQAZDGAULUIAPN-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 303.75, ALogP 3.39, HBA 2, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): Cc1c(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)oc2ccccc12
InChIKey: LGGICADJPQLUSF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.34, ALogP 3.55, HBA 6, HBD 0, PSA 74.97, QED 0.53
Compound (SMILES): Cc1nc2c(N=Nc3ccccc3F)c(N)nn2c(N)c1C#N
InChIKey: HRFZSQDGLKUGKE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 310.3, ALogP 2.63, HBA 8, HBD 2, PSA 130.74, QED 0.7
Compound (SMILES): CN(C(=O)c1nn(C)cc1Br)C12CC3CC(CC(C3)C1)C2
InChIKey: IQFOSGXZNIGHDE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.28, ALogP 3.22, HBA 3, HBD 0, PSA 38.13, QED 0.82
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1ccco1
InChIKey: LCQQSODPHSCWCJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.24, ALogP 2.69, HBA 6, HBD 0, PSA 78.36, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccco3)c(C)o2)cc1
InChIKey: FMEYZQBVBGYKLW-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 372.45, ALogP 3.12, HBA 5, HBD 1, PSA 91.33, QED 0.64
Compound (SMILES): Cc1cccc(C)c1NC(S)=NC(C)CCc1ccccc1
InChIKey: KOLGEUCXCXNGKF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 312.48, ALogP 5.02, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): Cc1ccccc1N(C(=O)c1cccs1)c1nc2ccccc2s1
InChIKey: HEPFKJVKHFICNP-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 350.47, ALogP 5.64, HBA 4, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C
InChIKey: VAVLXEQGTGMCRF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.52, ALogP 1.87, HBA 8, HBD 2, PSA 129.2, QED 0.54
Compound (SMILES): CCc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: MILQOWIQHQYGRX-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 322.45, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)sc2c1CCCC2
InChIKey: YJDZQINRZBYLTF-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 455.54, ALogP 3.64, HBA 8, HBD 1, PSA 99.52, QED 0.55
Compound (SMILES): CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIKey: RIRMEWBXJSINDT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.55, ALogP 3.74, HBA 5, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)C(CC(=O)O)NC2=O
InChIKey: BHIAXWTUWCGJBW-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 298.32, ALogP 0.2, HBA 4, HBD 2, PSA 103.78, QED 0.83
Compound (SMILES): Oc1nnc(-c2ccc(F)cc2)cc1Cc1ccc(F)cc1
InChIKey: RQHOOPDASSHPIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.29, ALogP 3.72, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: LFEJHCUKAFUVFS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.53, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): Cc1nc(SCC(=O)NC(=O)NC(C)(C)C)nc(C)c1C
InChIKey: GSIMVNYSVDCKOB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.42, ALogP 2.12, HBA 5, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): Cl.Clc1ccccc1CSC1=NCCN1
InChIKey: YRPRWAAQLVWVMW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 226.73, ALogP 2.53, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(C)c2C)C1=O
InChIKey: QXNPARIZPZLMNA-IZZDOVSWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.36, ALogP 1.85, HBA 6, HBD 0, PSA 68.61, QED 0.63
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)s2)cs1
InChIKey: YFLCNVNLHPKDNW-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 495.7, ALogP 5.28, HBA 6, HBD 0, PSA 53.51, QED 0.37
Compound (SMILES): CCC(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1
InChIKey: XXVXZSSCNCLSFK-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 350.44, ALogP 2.47, HBA 6, HBD 1, PSA 69.56, QED 0.81
Compound (SMILES): O=C(Nc1ccon1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: SGHYCCPSNHGLFG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 2.1, HBA 5, HBD 1, PSA 92.51, QED 0.92
Compound (SMILES): CCOc1ccc(NC(=O)C(C)SC(N)=O)cc1
InChIKey: OSVXMXMKHKPDFH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.34, ALogP 2.22, HBA 4, HBD 2, PSA 81.42, QED 0.86
Compound (SMILES): COc1ccc(C(C)NC(=O)Nc2ccc(C(C)=O)cc2)cc1OC
InChIKey: GBKJQFLOQNDDAN-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  3720 nM (pChEMBL 5.428999900817871)
Descriptors: MW 342.4, ALogP 3.79, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): Oc1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIKey: AGSYTLRIJJLEOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.24, ALogP 1.7, HBA 6, HBD 2, PSA 76.5, QED 0.84
Compound (SMILES): O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1cccnc1
InChIKey: ATCMNCYWZKFBKD-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 310.31, ALogP 0.65, HBA 5, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): COc1cc2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2cc1OC.Cl
InChIKey: ZVLUROIUCRDDKN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.55, ALogP 4.68, HBA 6, HBD 0, PSA 54.9, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCCC(=O)c1ccccc1
InChIKey: POINGZGCSMYIRP-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 331.8, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)CC1
InChIKey: MPHMZBVHQUGPSB-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 490.58, ALogP 2.7, HBA 7, HBD 0, PSA 102.45, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1
InChIKey: JTFVGFOUDFSZFO-NYYWCZLTSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 417.94, ALogP 5.1, HBA 6, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): Cc1cc(C)c(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n[nH]2)c(O)c1
InChIKey: MRYGVIJIDYETIN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.47, ALogP 3.45, HBA 6, HBD 3, PSA 104.94, QED 0.47
Compound (SMILES): CN(C)/C=C/C(=O)c1cccc(Oc2ncccn2)c1
InChIKey: BHMKBYVPVJQOMT-JXMROGBWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.3, ALogP 2.53, HBA 5, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): O=C(NCC1CCCO1)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1
InChIKey: YKZCXVLUSRARPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.23, ALogP 3.46, HBA 3, HBD 2, PSA 71.19, QED 0.8
Compound (SMILES): CSc1ccc(NC(=O)C(C)N2CCN(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: CVHMXWYSNOIUEH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.44, ALogP 1.98, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccc(C)c(OCc2ccc(C(=O)NN)o2)c1
InChIKey: GXDIXIQKOUWJTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.29, ALogP 2.08, HBA 4, HBD 2, PSA 77.49, QED 0.5
Compound (SMILES): Cc1ccc2oc(C(=O)NCc3ccc4c(c3)OCO4)c(C)c2c1
InChIKey: BHQANQKXHBAXHP-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 323.35, ALogP 3.71, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): CSc1ccc(CNc2ccc(C)c(C)c2)cc1
InChIKey: ZRZGBCNLVPZNKG-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 257.4, ALogP 4.64, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIKey: FFVKOMHSNKRTBY-JBASAIQMSA-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 558.72, ALogP 5.26, HBA 5, HBD 1, PSA 55.89, QED 0.29
Compound (SMILES): O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCCCC1
InChIKey: MPRSEXIRMVUNOH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.32, ALogP 3.5, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CC(C)NC(=O)COC(=O)c1ccccc1Oc1ccccc1
InChIKey: LIVNCTKXZFUZPF-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 313.35, ALogP 3.16, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CCCC3
InChIKey: GXPYGECJGBUBOD-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 311.38, ALogP 3.86, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)c1
InChIKey: GCWSOKZVNAMLDM-KPKJPENVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.51, ALogP 2.7, HBA 8, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): O=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: JIJAUVDNAYFNCB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.49, ALogP 1.4, HBA 6, HBD 1, PSA 102.01, QED 0.55
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: GXXHYOHYGSDGIM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.57, ALogP 4.21, HBA 4, HBD 2, PSA 71, QED 0.43
Compound (SMILES): CC(C)CC(=O)N=c1nc(S)ss1
InChIKey: BLJCYFBCIKPFBW-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 234.37, ALogP 1.97, HBA 5, HBD 1, PSA 42.32, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CCN(CCOc2ccccc2)CC1
InChIKey: OKLSKQUWMNBUHG-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 300.36, ALogP 2.12, HBA 4, HBD 0, PSA 45.92, QED 0.85
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(OC)c1
InChIKey: YTPNSCRSXWHUMV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 0.59, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc2C1
InChIKey: CWLAHMJANMNJPX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.49, ALogP 2.81, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC3
InChIKey: CGMSUQZPVGUTNS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.28, ALogP 1.41, HBA 5, HBD 1, PSA 72.19, QED 0.83
Compound (SMILES): NC(=S)N=Nc1c(O)n(CCCl)c2ccccc12
InChIKey: HWYRKKLBMQDXHJ-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 282.76, ALogP 2.91, HBA 4, HBD 2, PSA 75.9, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1
InChIKey: VVFXZKBWEKEBAV-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 = 10 nM (pChEMBL 8)
Descriptors: MW 457.53, ALogP 0.69, HBA 8, HBD 1, PSA 130.16, QED 0.51
Compound (SMILES): COC(=O)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: XYYJKXWTOHKBNZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.42, ALogP 0.24, HBA 9, HBD 0, PSA 91.36, QED 0.56
Compound (SMILES): COCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: SKPLUIJEVGJUPN-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 317.14, ALogP -0.16, HBA 7, HBD 0, PSA 71.05, QED 0.74
Compound (SMILES): COc1ccc(C2c3sc(O)nc3SC3C4CCC(C4)C23)cc1OC
InChIKey: SNUBHAJWZFBQHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.52, ALogP 4.52, HBA 6, HBD 1, PSA 51.58, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIKey: DOXFHSASVRIYBO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.61, ALogP 1.92, HBA 7, HBD 1, PSA 105.89, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)C2CCC(N3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1
InChIKey: YSUCNGMRMPFCKW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.47, ALogP 3, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): COc1ccccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: HSGKSHNJOJLCLM-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 400.48, ALogP 4.03, HBA 6, HBD 1, PSA 92.24, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cn1C
InChIKey: WHQCLMXPSUKKOV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.43, ALogP 0.66, HBA 7, HBD 0, PSA 98.15, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)CCN2CCCC(C)C2)cc1
InChIKey: IIJYNMNZMFTBEF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.38, ALogP 2.76, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccnc1
InChIKey: BQLURERRYAIYES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 319.36, ALogP 2.43, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): OC(c1ccccc1)c1cccnc1
InChIKey: NRMUKAFNUZGGDX-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 185.23, ALogP 2.16, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): CC1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1
InChIKey: QZNLMHPQHOSZFJ-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 392.5, ALogP 4.35, HBA 6, HBD 0, PSA 79.11, QED 0.72
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2ccccc2OC)cc1
InChIKey: SQCFJCNVJDMZSN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.48, ALogP 4.94, HBA 2, HBD 2, PSA 33.62, QED 0.43
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1ccc2ccccc2n1
InChIKey: YLZSVHJTLHMHKQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 3.09, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): COc1ccccc1N=C(S)NCC1CCCCC1
InChIKey: IPPYBHDRKPOMGK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.42, ALogP 3.78, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CC(C)C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: SNPSJUKUXFKFEN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.35, ALogP 3.89, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(COc1cccc2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: DAZBMPJHJWJGRY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.6, ALogP 2.71, HBA 7, HBD 1, PSA 97.41, QED 0.52
Compound (SMILES): Nc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCCCO3)n1
InChIKey: OCCHSHHMPVZPNE-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 347.4, ALogP 1.53, HBA 8, HBD 3, PSA 125.38, QED 0.56
Compound (SMILES): Cn1cc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)c2ccccc21
InChIKey: DFPQXESXYUVJLH-YVLHZVERSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 427.94, ALogP 4.38, HBA 5, HBD 1, PSA 54.34, QED 0.5
Compound (SMILES): CCOC(=O)c1csc(NC(=O)CC2CCCC2)n1
InChIKey: SSMWXCIQHUKILH-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 282.37, ALogP 2.84, HBA 5, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIKey: OCUQLQJBENUXHZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.47, ALogP 5.09, HBA 5, HBD 1, PSA 61.72, QED 0.49
Compound (SMILES): COc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: BUOOLQQCLXZUFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.57, ALogP 3, HBA 9, HBD 1, PSA 106.9, QED 0.32
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccc(OC)cc3)ccc2c1OCC
InChIKey: JLLAWKJEKCDLKX-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 381.48, ALogP 4.17, HBA 5, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): CCCOc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1
InChIKey: DWIQZTRUJJLTIY-WJDWOHSUSA-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 363.5, ALogP 3.86, HBA 5, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(F)cc1
InChIKey: JQYNVBKMHQFVBC-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 341.43, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1ccccc1Cn1cnc2c([N+](=O)[O-])c(C)c(C)cc21
InChIKey: HBCDAHFOUVOLIX-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 295.34, ALogP 3.92, HBA 4, HBD 0, PSA 60.96, QED 0.54
Compound (SMILES): CCc1ccccc1N=C(S)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: DLZXOZYETDVJEB-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 403.62, ALogP 4.45, HBA 4, HBD 1, PSA 28.07, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COC(=O)Nc3ccccc3)Cc3ccccc3)CC2)cc1
InChIKey: VXSDZUHINATVIK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 521.64, ALogP 4.08, HBA 5, HBD 1, PSA 96.02, QED 0.48
Compound (SMILES): CC(C)Sc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: QDFZJCZDWXUAOS-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 389.55, ALogP 5.25, HBA 7, HBD 1, PSA 60.18, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccncc2)no1
InChIKey: AGWWZCICEUHAPF-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 334.34, ALogP 2.36, HBA 6, HBD 0, PSA 89.19, QED 0.67
Compound (SMILES): CCC(C)c1ccccc1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1
InChIKey: SAKAEFZTNABWJK-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 429.51, ALogP 4.34, HBA 6, HBD 1, PSA 83.09, QED 0.54