lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CC(=O)Nc1cccc(F)c1
InChIKey: JONBFUTZFPUHCE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 259.28, ALogP 3.02, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCO)ncnc4c23)CO1
InChIKey: WADMBMPZWIILLH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.47, ALogP 3.76, HBA 8, HBD 2, PSA 93.3, QED 0.54
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccccc2Cl)C=CC1OC(C)=O
InChIKey: HHLJJRQBBVCJIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.78, ALogP 2.51, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): CCCc1cc(C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)no1
InChIKey: JDBHIPTUPYCKLM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.42, ALogP 3.63, HBA 7, HBD 1, PSA 98.5, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1OC
InChIKey: CWSMSFWBGVCOGE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.35, ALogP 2.34, HBA 4, HBD 1, PSA 60.03, QED 0.93
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2ccccn2)cc1
InChIKey: CPJOYCXGYAQUJT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.27, ALogP 2.23, HBA 5, HBD 0, PSA 65.49, QED 0.8
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c2ccccc21
InChIKey: QPHLRGRORNRJFQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.56, ALogP 3.3, HBA 7, HBD 0, PSA 76.26, QED 0.4
Compound (SMILES): CC(N=C(S)Nc1ccc(OC(F)F)c(Cl)c1)C(C)(C)C
InChIKey: QEUBFJDMZOZIHS-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 336.84, ALogP 5.07, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): Cc1ccn(-c2cc(O)c(-n3ccc(C)n3)cc2O)n1
InChIKey: RCPNIBODRNLYST-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.29, ALogP 2.09, HBA 6, HBD 2, PSA 76.1, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2cc(Cl)ccc2oc1=O
InChIKey: QIIJRUHVYCWLRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.74, ALogP 3.71, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): CCCn1c(C)cc(C(=O)COc2ncnc3sccc23)c1C
InChIKey: OGYAXPNTNKWIQN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.43, ALogP 3.78, HBA 6, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)n1C
InChIKey: AFOUUUKRDLZLOC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.54, ALogP 5.33, HBA 7, HBD 1, PSA 82.18, QED 0.33
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1
InChIKey: HSQYEAYEKMZYQP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 345.21, ALogP 2.8, HBA 6, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): Cc1sc2nc(COC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)nc(O)c2c1C
InChIKey: HQNZBOSHTJQLBH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.57, ALogP 4.2, HBA 8, HBD 1, PSA 109.69, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cn2c1
InChIKey: KANXUDIONBSTAY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.4, ALogP 2.56, HBA 4, HBD 0, PSA 54.68, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1
InChIKey: GKFUWGIKXZPLAX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.38, ALogP 4.75, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIKey: YOFWJHGHUUXXMW-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.55, ALogP 4.47, HBA 7, HBD 2, PSA 101.8, QED 0.4
Compound (SMILES): COc1ccc(OCCCn2c(C3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1
InChIKey: UBGCVORXFIBCOA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.52, ALogP 5.17, HBA 5, HBD 0, PSA 56.59, QED 0.34
Compound (SMILES): Cc1ccc(OCCOc2cccc3ccc(C)nc23)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: XTBYJZRBBJLXKR-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 338.36, ALogP 4.22, HBA 5, HBD 0, PSA 74.49, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1C
InChIKey: MPBGWYPDYQRNEJ-ALCCZGGFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.39, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)ccc12
InChIKey: YHXMQLPCYDAYNK-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 425.39, ALogP 2.07, HBA 8, HBD 1, PSA 113.3, QED 0.45
Compound (SMILES): COC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1
InChIKey: DQIHXFPPHBPWPM-FMIVXFBMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.27, ALogP 2.13, HBA 6, HBD 1, PSA 111.68, QED 0.39
Compound (SMILES): CCCCCOc1ccc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)cc1OC
InChIKey: ZSCFROUBSMKYPQ-ACCUITESSA-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 407.51, ALogP 4.51, HBA 4, HBD 2, PSA 76.24, QED 0.36
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1
InChIKey: JDJUHKUFZSGZDY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.45, ALogP 3.6, HBA 6, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: SHVMSYDTOYCGDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.42, ALogP 2.3, HBA 5, HBD 0, PSA 59.38, QED 0.74
Compound (SMILES): COc1ccc(SCCc2ccncc2)cc1.Cl
InChIKey: CYZALCLQLHDAEC-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.35, ALogP 3.43, HBA 3, HBD 0, PSA 22.12, QED 0.75
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)CNC(=O)c3ccccc3)nc2s1
InChIKey: CKCXKWINYIVFHB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.43, ALogP 1.75, HBA 8, HBD 1, PSA 102.66, QED 0.65
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2
InChIKey: ONLPJGMXXNUEHT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.49, ALogP 2.52, HBA 7, HBD 2, PSA 102.12, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc2nc3c(=O)[nH]c(=O)[nH]c3nc2c1
InChIKey: DYMFPFUFFQWVNJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.24, ALogP 0.12, HBA 5, HBD 3, PSA 120.6, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2N2CCCCC2)c1
InChIKey: ZZXZIHFVLGWKTF-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 463.58, ALogP 5.07, HBA 4, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2cccc(Cn3cccn3)c2)c1
InChIKey: AAKOJKQMPSAJIG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.39, ALogP 3.59, HBA 5, HBD 2, PSA 77.41, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1
InChIKey: LECHQEDZPAJUBI-UHFFFAOYSA-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 457.53, ALogP 2.34, HBA 5, HBD 2, PSA 126.64, QED 0.61
Compound (SMILES): CCN1C(C)=C(C)S/C1=C1\SC(=S)N(C2CCCCC2)C1=O
InChIKey: UDEYUPYKUREXLM-SQFISAMPSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 354.57, ALogP 4.67, HBA 5, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)N3CCOCC3)c2C1
InChIKey: IDIKVWIULDMOTB-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.38, ALogP 2.3, HBA 4, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(F)cc3)c3ccccc32)cc1
InChIKey: BHWHKNBYNULMTR-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.56, ALogP 4.95, HBA 5, HBD 2, PSA 72.36, QED 0.33
Compound (SMILES): CC(=O)OC1CCC2(C)C3CCC4(C)C(CC5CCCCC54C(C)=O)C3CC(=O)[C@@]2(O)C1
InChIKey: DMAXEADUOQCSHM-LZTQNGOBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.61, ALogP 4.63, HBA 5, HBD 1, PSA 80.67, QED 0.63
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: JMIUEKWIOAEENT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.33, ALogP 3.86, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: FFWKSFJJMWNQMS-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 468.58, ALogP 1.42, HBA 9, HBD 0, PSA 93.33, QED 0.4
Compound (SMILES): COC(=O)c1ccc(NN=Nc2cccc(Br)c2)cc1
InChIKey: MIRQQJZAQPPHFX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.17, ALogP 4.35, HBA 4, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): Cc1ccc(Cc2cnc(N)s2)o1
InChIKey: PLGBERAULUHQJB-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 194.26, ALogP 2.22, HBA 4, HBD 1, PSA 52.05, QED 0.8
Compound (SMILES): O=C(Nc1nc[nH]n1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: KKALNLMXTMFBQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 412.26, ALogP 3.16, HBA 5, HBD 3, PSA 116.84, QED 0.6
Compound (SMILES): CCc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: UPISSJKTBJGBFN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.41, ALogP 3.4, HBA 5, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): Cc1nc2c(C#N)cnn2c2c1CCNN2C
InChIKey: YUBNCHJJHUVWIG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 228.26, ALogP 0.41, HBA 6, HBD 1, PSA 69.25, QED 0.71
Compound (SMILES): COc1ccc2c(C)cc(=O)oc2c1C
InChIKey: OMNGMJMBWPLZLA-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: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.22, ALogP 2.42, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CSc1cc(-c2ccccc2)n(Cc2ccc(Cl)cc2)c(=O)c1C#N
InChIKey: AYJYUQHIQBZBSC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.87, ALogP 4.81, HBA 4, HBD 0, PSA 45.79, QED 0.62
Compound (SMILES): CCCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OC
InChIKey: DTKGQDOMJBLJCZ-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 484.56, ALogP 5.11, HBA 6, HBD 2, PSA 100.57, QED 0.32
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccco2)c1
InChIKey: NBECBHAVJJNOJC-CJLVFECKSA-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 529.62, ALogP 4.39, HBA 7, HBD 1, PSA 121.23, QED 0.24
Compound (SMILES): O=c1[nH]c(=S)c2ncn(-c3ccccc3)c2[nH]1
InChIKey: XNSVYORQDHFRNN-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 244.28, ALogP 1.77, HBA 4, HBD 2, PSA 66.47, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)C(C)C1
InChIKey: AGXWQFWCNAMZEJ-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 510.59, ALogP 3.52, HBA 8, HBD 2, PSA 105.36, QED 0.42
Compound (SMILES): NNC(=O)c1ccc(O)cc1O
InChIKey: GOPUHTXVZGIOHN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 168.15, ALogP -0.3, HBA 4, HBD 4, PSA 95.58, QED 0.26
Compound (SMILES): CCN=C(S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccs1
InChIKey: YWVADNHYPFYPBF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.58, ALogP 5.2, HBA 2, HBD 2, PSA 31.39, QED 0.35
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccoc4)n3)c2c1
InChIKey: BUIPJAXBVPYADU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.38, ALogP 3.88, HBA 5, HBD 2, PSA 75.97, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIKey: DFVYHLSGGPKYEL-QPJJXVBHSA-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 415.8, ALogP 5.04, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): O=C(Oc1ccccc1)c1ccccc1O
InChIKey: ZQBAKBUEJOMQEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.22, ALogP 2.61, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(C(F)OC(F)(F)F)nc2c1
InChIKey: DCLOSCFPNJJECN-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 248.18, ALogP 3.38, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): CCOc1ccccc1OCCOCCOc1ccccc1[N+](=O)[O-]
InChIKey: IOJGTDMWQCPCKY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.37, ALogP 3.47, HBA 6, HBD 0, PSA 80.06, QED 0.35
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1
InChIKey: NSOGKXCAZLZUEE-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 482.58, ALogP 4.47, HBA 7, HBD 1, PSA 88.96, QED 0.44
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)o1)c1ccccc1F
InChIKey: KPHQVMAYLOKTSV-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.25, ALogP 2.52, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NCCn1c(=O)oc2ccc(C)cc21
InChIKey: LWESVNRORPKLNR-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 375.81, ALogP 3.39, HBA 5, HBD 2, PSA 85.5, QED 0.72
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1ncn2Cc1ccccc1
InChIKey: SWMLWGQKOUFIAF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.42, ALogP 2.19, HBA 6, HBD 0, PSA 61.82, QED 0.55
Compound (SMILES): Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC3
InChIKey: FWCWAROYBYYKRO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.35, ALogP 3.71, HBA 4, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nc(O)c2c(n1)c(C(C)(C)C)nn2C
InChIKey: VMVZVLPMWCBOFI-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 461.59, ALogP 3.51, HBA 8, HBD 2, PSA 119.23, QED 0.6
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccccc1Oc1ccccc1
InChIKey: OOTPNJLQHSSVBC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.42, ALogP 4.29, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COC(=O)c1oc2ccc(Cl)cc2c1N
InChIKey: XYNXXUPOYQPUJY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.63, ALogP 2.46, HBA 4, HBD 1, PSA 65.46, QED 0.76
Compound (SMILES): CC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCCCCC3)CC2)C1C
InChIKey: PHTKJTQURPUOOM-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 399.6, ALogP 2.76, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2csc(-c3cccnc3)n2)s1
InChIKey: MSZJNNMULKOVET-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.51, ALogP 3.31, HBA 6, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): Cc1cccc(N2C(=O)CCSC23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)c1
InChIKey: ILEJNCAEUOWQCA-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 432.52, ALogP 5, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1OC
InChIKey: SPHBJUZJORINDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.35, ALogP 3.98, HBA 6, HBD 1, PSA 80.31, QED 0.72
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N
InChIKey: LVAKNKPEHFLBQK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.46, ALogP 3.84, HBA 5, HBD 1, PSA 73.98, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: XQTWWQCHTYENDU-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 375.38, ALogP 3.3, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): C=CCNC(=O)c1oc2ccc(S(=O)(=O)N(CC)CC)cc2c1C
InChIKey: RPGQRHKORXLBHT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.44, ALogP 2.69, HBA 4, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): CCCCOC(=O)/C=C\C(=O)NC(N)=O
InChIKey: PMRRCSZAUHOZGW-PLNGDYQASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 214.22, ALogP 0.08, HBA 4, HBD 2, PSA 98.49, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c3ccccc32)c1
InChIKey: HGFGKUVDCIOFIJ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 562.63, ALogP 4.1, HBA 7, HBD 2, PSA 111.43, QED 0.28
Compound (SMILES): FC(F)(F)COc1cc(-c2nnc(SCc3ccccc3)n2Cc2ccco2)cc(OCC(F)(F)F)n1
InChIKey: RDWMVTBYFJVFNU-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 544.48, ALogP 6.16, HBA 8, HBD 0, PSA 75.2, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1
InChIKey: COCSZEOOYMOBBD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.55, ALogP 4.25, HBA 5, HBD 0, PSA 55.2, QED 0.5
Compound (SMILES): Cc1nc(SCc2ccc(F)cc2)c2oc3ccccc3c2n1
InChIKey: BXYNVRSBWLAKGL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.38, ALogP 5.12, HBA 4, HBD 0, PSA 38.92, QED 0.39
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CCC[n+]1cccc2ccccc21
InChIKey: HVWNHGXCVLCZKJ-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 355.85, ALogP 3.04, HBA 2, HBD 0, PSA 41.26, QED 0.62
Compound (SMILES): FC(F)Oc1ccc(-c2cn3c([n+]2-c2ccccc2)CCCCC3)cc1
InChIKey: GIUKQCJYGIWLDY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.41, ALogP 4.76, HBA 2, HBD 0, PSA 18.04, QED 0.62
Compound (SMILES): CCOC(=O)C[N+](CC)(CC)CC#Cc1ccccc1
InChIKey: CETFZGNQKJNYGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.38, ALogP 2.46, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)no1
InChIKey: WRBVNQAJJRKFPO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.42, ALogP 3.59, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)n1C
InChIKey: ORSFTSIVVHWHMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.44, ALogP 2.01, HBA 6, HBD 0, PSA 84.99, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIKey: AXIOISKSTBJCDK-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 428.31, ALogP 2.38, HBA 5, HBD 1, PSA 82.86, QED 0.81
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)CC1
InChIKey: OEPNBMXUVJOABJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.23, ALogP 3.72, HBA 4, HBD 1, PSA 85.77, QED 0.87
Compound (SMILES): Cc1cccc(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: SNNMVOFTYZSZJF-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 263.3, ALogP 4.66, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCc1ccccc1Cl
InChIKey: NQHNMRKICNOGNS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.89, ALogP 2.52, HBA 4, HBD 2, PSA 80.2, QED 0.6
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2ccc(=O)oc12
InChIKey: CUZAOCPOPQUFAY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 20125 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.49, ALogP 3.93, HBA 7, HBD 0, PSA 87.44, QED 0.48
Compound (SMILES): Cc1cc(/C=C2\Cc3ccccc3C2=O)c(C)n1-c1ccccc1
InChIKey: CHHFIFGOWAXRHN-XMHGGMMESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.4, ALogP 4.92, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): Cc1cc(C)n(CC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)n1
InChIKey: RJOWOSLULMEQIJ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 335.77, ALogP 2.87, HBA 4, HBD 0, PSA 55.2, QED 0.81