lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Cc2ccccc2C(/C=C(\O)c2ccccc2)=N1
InChIKey: IAUAGXIEGVFZRM-PDGQHHTCSA-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 277.37, ALogP 4.41, HBA 2, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C/C(C)=N/NC(=O)c3ccccc3N)ccc21
InChIKey: NGIQVMZXIJRIHW-LQKURTRISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.51, ALogP 4.53, HBA 5, HBD 3, PSA 101.51, QED 0.24
Compound (SMILES): CC(=Nc1ccc(F)cc1)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1.I
InChIKey: QLHVGYJRGBEYKZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 383.88, ALogP 3.44, HBA 3, HBD 1, PSA 61.77, QED 0.61
Compound (SMILES): Cc1ccc(C)c(-n2c(C)cc(/C=N/NC(=O)c3c(C)nc4cc(C)ccn34)c2C)c1
InChIKey: IVTFNRSJASUSLS-VULFUBBASA-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 413.53, ALogP 4.74, HBA 5, HBD 1, PSA 63.69, QED 0.39
Compound (SMILES): CO/N=C/C(=C\Nc1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: DWUPOIBUTNBANW-HVZUOJBUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.74, ALogP 4.98, HBA 4, HBD 1, PSA 46.51, QED 0.46
Compound (SMILES): COc1cccc(/C=N/n2nnnc2N)c1O
InChIKey: UMZQLVUWWATCST-VZUCSPMQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 234.22, ALogP -0.15, HBA 8, HBD 2, PSA 111.44, QED 0.71
Compound (SMILES): Cc1csc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n1
InChIKey: VZFBGCIVJNIEEI-LFYBBSHMSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.29, ALogP 2.51, HBA 7, HBD 2, PSA 100.65, QED 0.51
Compound (SMILES): C=C(C)CNC(=S)N/N=C/c1ccc(NC(C)=O)cc1
InChIKey: HGXWYWHHYQJKLD-CXUHLZMHSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 290.39, ALogP 2.02, HBA 3, HBD 3, PSA 65.52, QED 0.34
Compound (SMILES): O=C(CNc1ccccc1Cl)N/N=C1\CCCc2ccccc21
InChIKey: OMLKGEBZMVVBTK-LTGZKZEYSA-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 327.81, ALogP 3.61, HBA 3, HBD 2, PSA 53.49, QED 0.84
Compound (SMILES): COc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIKey: YXAWWCFMHKYPLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.33, ALogP 3.2, HBA 7, HBD 1, PSA 103.84, QED 0.3
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C2C3=C(CCCC3=O)N=C(C)/C2=C(\O)OC)o1
InChIKey: DTXCLNOBBMSOBF-FXBPSFAMSA-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 427.48, ALogP 4.78, HBA 8, HBD 1, PSA 98.33, QED 0.56
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccs2)c1
InChIKey: SEPQKFALACHOMG-NTEUORMPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 260.32, ALogP 2.52, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: NQMQOBOELOLTFR-PCLIKHOPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.52, ALogP 4.18, HBA 4, HBD 2, PSA 73.8, QED 0.57
Compound (SMILES): COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c1C#N
InChIKey: RTFWBQAMCBSPRR-LUOAPIJWSA-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 555.39, ALogP 4.02, HBA 9, HBD 1, PSA 144.67, QED 0.24
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccccn2)cc1OC
InChIKey: IYEWAPDSZARESQ-CIAFOILYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 356.38, ALogP 2.23, HBA 6, HBD 2, PSA 101.91, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(NC(C)=O)c2)c(OC)c1
InChIKey: REZZDCUCUUXDRH-YBFXNURJSA-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 341.37, ALogP 2.43, HBA 5, HBD 2, PSA 89.02, QED 0.62
Compound (SMILES): Cn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2ccccc21
InChIKey: NKJHDCOASSDOPW-NXVVXOECSA-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 313.34, ALogP 2.89, HBA 5, HBD 0, PSA 77.5, QED 0.54
Compound (SMILES): CC1(CC(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)OCCO1
InChIKey: XOTPINNQNMHBGQ-SSDVNMTOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.34, ALogP 3.57, HBA 5, HBD 1, PSA 73.06, QED 0.63
Compound (SMILES): O=C(/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIKey: GLYVIJNSKCFJRJ-HIXSDJFHSA-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 479.36, ALogP 4.83, HBA 8, HBD 1, PSA 85.06, QED 0.14
Compound (SMILES): COc1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1[N+](=O)[O-]
InChIKey: BLXLSHRKEYFHJJ-RGVLZGJSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.35, ALogP 1.15, HBA 7, HBD 2, PSA 135.82, QED 0.31
Compound (SMILES): O=S1(=O)CC/C(=N\Nc2ccccc2)c2ccsc21
InChIKey: MSTPGDLNSPCRMX-NTCAYCPXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.38, ALogP 2.74, HBA 5, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): CN(CCO)c1ccc(/C=N/Nc2nncc3ccccc23)cc1
InChIKey: DPJKZIBPOLGENY-XDHOZWIPSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 321.38, ALogP 2.5, HBA 6, HBD 2, PSA 73.64, QED 0.54
Compound (SMILES): Oc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1
InChIKey: MAEKQEYJXJFYLI-QGOAFFKASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.35, ALogP 1.94, HBA 5, HBD 1, PSA 51.96, QED 0.87
Compound (SMILES): OCC/N=C1/CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: KMMKFMIWVAXWMH-SSZFMOIBSA-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 262.74, ALogP 2.94, HBA 2, HBD 2, PSA 48.38, QED 0.86
Compound (SMILES): C/N=C1\SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C
InChIKey: KXVNLDDRAGZSSQ-ZCXUNETKSA-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 365.46, ALogP 1.31, HBA 6, HBD 1, PSA 80.23, QED 0.79
Compound (SMILES): CCSc1nc(O)c2c(n1)N=C(C)/C(=C(/O)OC)C2c1cccs1
InChIKey: PEJUFXBTQZXJLD-XNTDXEJSSA-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 363.46, ALogP 4.01, HBA 8, HBD 2, PSA 87.83, QED 0.48
Compound (SMILES): COC(=O)c1ccc(CO/N=C/c2ccc(OC)cc2)o1
InChIKey: HRLJNKRPTGOYGT-CXUHLZMHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.29, ALogP 2.63, HBA 6, HBD 0, PSA 70.26, QED 0.46
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CCCC(=O)C2)c(C)n1-c1ccccc1
InChIKey: NIGKMGJVIHTGCR-HMMYKYKNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.4, ALogP 3.32, HBA 4, HBD 1, PSA 63.46, QED 0.88
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: CLLWQBSWCRUPNV-ZVHZXABRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.5, ALogP 2.76, HBA 6, HBD 1, PSA 97.3, QED 0.42
Compound (SMILES): O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccc(O)cc1O
InChIKey: KUXVXHJYHFALKB-HYARGMPZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.42, ALogP 2.54, HBA 5, HBD 4, PSA 111.02, QED 0.31
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2ccccc12
InChIKey: JGLXBMHDKKBLJV-CIAFOILYSA-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 329.36, ALogP 3.45, HBA 5, HBD 1, PSA 67.48, QED 0.57
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LREYPRVDKRRIPU-BKUYFWCQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.37, ALogP 3.91, HBA 5, HBD 1, PSA 93.83, QED 0.41
Compound (SMILES): COc1ccc(/C=C2/SC(N/N=C3\CC4CCC3(C)C4(C)C)=NC2=O)cc1
InChIKey: HFZAWWOBQBBLGO-XGJDHLGVSA-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 383.52, ALogP 4.46, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): CC1C/C(=N\NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(C)(C)C1
InChIKey: WPWBUEOMELTWOC-FCDQGJHFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.59, ALogP 2.96, HBA 5, HBD 1, PSA 88.07, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N(c1ccccc1)c1ccccc1
InChIKey: RHFHSQRSWSRDMA-JJIBRWJFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.44, ALogP 5.06, HBA 5, HBD 1, PSA 53.65, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(O)cc1O
InChIKey: UECRJTCFUANBFX-UDWIEESQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.5, ALogP 3.11, HBA 7, HBD 4, PSA 128.09, QED 0.35
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1cccc(Br)c1
InChIKey: GESPWZBVNAYMDX-LICLKQGHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.25, ALogP 3.88, HBA 5, HBD 1, PSA 43.07, QED 0.57
Compound (SMILES): CSc1sccc1/C=N/NC(=O)c1ccncc1
InChIKey: PFMNQZFWGLLCNH-RIYZIHGNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.37, ALogP 2.63, HBA 5, HBD 1, PSA 54.35, QED 0.53
Compound (SMILES): C/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: HLHIBXWHSASSEB-KLCVKJMQSA-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 310.36, ALogP 3.5, HBA 5, HBD 0, PSA 71.1, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(S)nnc2C2CCCCC2)c1
InChIKey: NBBDKPIFSBNFRC-RQZCQDPDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.85, ALogP 4.06, HBA 7, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(C(F)(F)F)cc1
InChIKey: YCUSLFXXZPXDDK-DNTJNYDQSA-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 340.3, ALogP 3.97, HBA 4, HBD 2, PSA 74.68, QED 0.65
Compound (SMILES): COc1cccc2c1O/C(=N\O)C(C(=O)Nc1cccc(C)c1C)C2
InChIKey: GOBFNBWQEAJVTG-VZCXRCSSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.38, ALogP 3.29, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): CC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2
InChIKey: MEWUHQVIPVUTND-XDJHFCHBSA-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 313.4, ALogP 0.62, HBA 5, HBD 2, PSA 73.96, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)o1
InChIKey: HGPCPDZFLVJYSG-LDADJPATSA-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 303.79, ALogP 3.4, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(Cl)cc1
InChIKey: VLCPUAZUQXIQNA-LFIBNONCSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 299.78, ALogP 2.8, HBA 5, HBD 1, PSA 82.32, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1Cl
InChIKey: SQUUFTIJRXBSQS-CNHKJKLMSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.72, ALogP 3.38, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3cccc(OC)c3O)ccc21
InChIKey: KQRYDAZAERMRAY-RGVLZGJSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.39, ALogP 2.84, HBA 6, HBD 2, PSA 88.74, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Cl)cc1
InChIKey: OSEOOXCLAYRSPE-CXUHLZMHSA-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 259.7, ALogP 2.5, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1cc(C(C)C)n[nH]1)c1ccncc1
InChIKey: SLYIKCZQAMLYBX-MHWRWJLKSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 271.32, ALogP 2.08, HBA 4, HBD 2, PSA 83.03, QED 0.66
Compound (SMILES): CCOC(=O)C(CC)/C(C)=N\NC(=O)c1ccccc1O
InChIKey: HTZKKYNNKBGMRZ-YBEGLDIGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.34, ALogP 2.09, HBA 5, HBD 2, PSA 87.99, QED 0.48
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1COc1c(F)c(F)cc(F)c1F
InChIKey: UHOKQWCCYQKLSU-LGUSAWBASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 511.27, ALogP 5.36, HBA 4, HBD 1, PSA 59.92, QED 0.2
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C/c2ccccc2OC)cc1
InChIKey: LSXYAGUSDHNGEN-XSFVSMFZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 3.18, HBA 4, HBD 1, PSA 59.92, QED 0.6
Compound (SMILES): CN1CCN(CCC(=O)N/N=C/c2ccccn2)CC1
InChIKey: BPTXBGBBEWNJAG-FOWTUZBSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.36, ALogP 0.17, HBA 5, HBD 1, PSA 60.83, QED 0.61
Compound (SMILES): COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O
InChIKey: UHVOPBHOCUTTBX-JPTVTEEHSA-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 419.46, ALogP 0.84, HBA 7, HBD 1, PSA 101.19, QED 0.62
Compound (SMILES): CCOc1ccc(/C=N/n2cc(-c3ccccc3)nc2S)cc1
InChIKey: GLQOGUNUNKSELM-XDHOZWIPSA-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 323.42, ALogP 4.12, HBA 5, HBD 1, PSA 39.41, QED 0.57
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2cc(O)ccc2[N+](=O)[O-])cc1
InChIKey: SZCXODOWBCGASI-GIJQJNRQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.33, ALogP 2.17, HBA 6, HBD 3, PSA 116.86, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: DMUWREYMRIIJNX-CPNJWEJPSA-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 340.38, ALogP 3.2, HBA 5, HBD 1, PSA 87.84, QED 0.48
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1C(C)(C)/N=C\c1ccc(Cl)cc1Cl
InChIKey: MIPAVLQBYUJVHJ-JJFYIABZSA-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 388.3, ALogP 4.94, HBA 5, HBD 0, PSA 55.96, QED 0.6
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2
InChIKey: YOZPQVTVHKUPCG-BWJHVJOTSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 275.33, ALogP 2, HBA 6, HBD 0, PSA 48.11, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1
InChIKey: CTYRBNWJHHIHNW-RWPZCVJISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 544.73, ALogP 6.03, HBA 9, HBD 1, PSA 85.06, QED 0.14
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIKey: XILHLSHWUOAQEQ-MTDXEUNCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 538.63, ALogP 3.05, HBA 7, HBD 2, PSA 126.4, QED 0.27
Compound (SMILES): N#Cc1c(O)ncc(/C=N/N=C/c2ccccc2)c1Nc1ccccc1
InChIKey: IQINVWKZELEQSD-GKZLBNLFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 341.37, ALogP 3.86, HBA 6, HBD 2, PSA 93.66, QED 0.54
Compound (SMILES): CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1
InChIKey: BCUOYMPIZXYQBA-FOKLQQMPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.93, ALogP 3.71, HBA 7, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C/c1cccs1
InChIKey: SOFAYHWBWRDGGT-VIZOYTHASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.76, ALogP 2.84, HBA 6, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: UTXNTDHFOKRLKH-VGOFMYFVSA-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 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1NC(=S)N/N=C/c1ccccc1Cl
InChIKey: KEWNEZBSRKUSKJ-GIJQJNRQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.26, ALogP 4.62, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): O=C(O)CC/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccs1
InChIKey: BUBNUMYVLKLFQN-HMMYKYKNSA-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 468.51, ALogP 2.36, HBA 9, HBD 2, PSA 151.44, QED 0.32
Compound (SMILES): Cc1ccc(CNC(=O)CO/N=C/c2ccc3c(c2)OCO3)cc1
InChIKey: QLXYLBKNABFDAY-KEBDBYFISA-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 326.35, ALogP 2.39, HBA 5, HBD 1, PSA 69.15, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C(\C)c3ccc(-n4ccnc4)cc3)cc2)cc1
InChIKey: ZCWQSZZHDHLACI-TURZUDJPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.58, ALogP 4.23, HBA 7, HBD 2, PSA 114.68, QED 0.26
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1
InChIKey: YAUMXBXKBGPOJL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.29, ALogP 3.28, HBA 4, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1
InChIKey: WJFAXXAGJKPALS-GIDUJCDVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.29, ALogP 2.18, HBA 8, HBD 1, PSA 111.77, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(C(=O)O)cc2)CC1
InChIKey: NGPGEDHFOANAAR-XSFVSMFZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 2.55, HBA 5, HBD 1, PSA 65.37, QED 0.85
Compound (SMILES): COc1nn(C(C)C(=O)N/N=C/c2cccc3ccccc23)cc1[N+](=O)[O-]
InChIKey: NHUYCBRYMJLFKD-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.37, ALogP 2.66, HBA 7, HBD 1, PSA 111.65, QED 0.41
Compound (SMILES): C/C(=N\NC1=NC(=O)C(Cc2ccccc2)S1)c1ccccc1
InChIKey: NIQJHKBVUUABBF-DEDYPNTBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.42, ALogP 3.24, HBA 4, HBD 1, PSA 53.82, QED 0.69
Compound (SMILES): O=C(NCc1ccncc1)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: OECNKPDSAHULIW-MFKUBSTISA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  10341 nM (pChEMBL 4.985000133514404)
Descriptors: MW 388.43, ALogP 2.43, HBA 5, HBD 2, PSA 92.68, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2cccnc2)c1
InChIKey: OCOKRDSLSUFZKA-AFUMVMLFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.85, ALogP 4.14, HBA 4, HBD 2, PSA 83.45, QED 0.51
Compound (SMILES): CCC(C)NC(=O)C/C(C)=N/NC(=O)COc1cc(C)c(Br)cc1Br
InChIKey: XGHPKWUMIQSNEL-CIAFOILYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 477.2, ALogP 3.7, HBA 4, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccco1
InChIKey: ZZYQBUPVDMALPU-DEDYPNTBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.35, ALogP 3.62, HBA 4, HBD 1, PSA 63.83, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]n1
InChIKey: CEAWQWWVOBUDFC-NHDPSOOVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.47, ALogP 3.78, HBA 4, HBD 3, PSA 90.37, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1
InChIKey: QOGBBVXLTFMAAI-JJIBRWJFSA-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 397.52, ALogP 2.65, HBA 5, HBD 1, PSA 73.21, QED 0.75
Compound (SMILES): CN1C(=O)C(CC(=O)O)S/C1=N\N=C\c1ccc(O)cc1O
InChIKey: QFZUIBCBSXEMAY-GFJLEDHGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.33, ALogP 0.84, HBA 7, HBD 3, PSA 122.79, QED 0.56
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(Br)s1
InChIKey: JADPVPXEAXMXAE-FRKPEAEDSA-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 373.66, ALogP 4.7, HBA 4, HBD 2, PSA 61.69, QED 0.6
Compound (SMILES): Cc1ccc(NC(=S)N/N=C2/CCCc3c(C)cc(C)cc32)cc1
InChIKey: MLNWQTPXGQRJLC-QOCHGBHMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.49, ALogP 4.64, HBA 2, HBD 2, PSA 36.42, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1)c1ccncc1
InChIKey: UBXWCDIMAYYEEU-NUGSKGIGSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 458.27, ALogP 2.76, HBA 10, HBD 2, PSA 150, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: GUEFLPCYJCZKAU-NTEUORMPSA-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 289.32, ALogP 2.35, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): O=C1C=C(Nc2ccccc2C(=O)O)c2ccccc2C1=O
InChIKey: DKNWWFXZRIJCFI-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 293.28, ALogP 2.6, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CCOc1cccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1O
InChIKey: PAIAYOMMHNDUDO-KOEQRZSOSA-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 549.68, ALogP 1.97, HBA 9, HBD 3, PSA 124.96, QED 0.26
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(OC)c21
InChIKey: KPSOPHUYFRQNCD-DQRAZIAOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.57, ALogP 2.49, HBA 7, HBD 0, PSA 90.2, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)ccc1OCC(N)=O
InChIKey: YTCSHJPAGZUDBL-ODCIPOBUSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 440.87, ALogP 0.62, HBA 7, HBD 3, PSA 163.17, QED 0.4
Compound (SMILES): CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIKey: LLPLHJIOGDDGTQ-GNVQSUKOSA-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 560.49, ALogP 6.98, HBA 6, HBD 1, PSA 76.71, QED 0.34
Compound (SMILES): Cc1ccc(/N=C/c2cc3c(cc2O)OC(N)=C(C#N)C3c2ccccc2)cc1
InChIKey: IICZKIMBLOMLNG-MZJWZYIUSA-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 381.44, ALogP 4.67, HBA 5, HBD 2, PSA 91.63, QED 0.65
Compound (SMILES): C=C(C)CNC(=S)N/N=C/c1ccccc1OCC(=O)O
InChIKey: AITUOOIZKFEHRQ-LZYBPNLTSA-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 307.38, ALogP 1.52, HBA 4, HBD 3, PSA 82.95, QED 0.31