lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1
InChIKey: BTFSIMIIDGGVRU-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 246.31, ALogP 1.92, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)c1
InChIKey: SXDKGCMVRCIVQC-JXMROGBWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.41, ALogP 2.95, HBA 4, HBD 2, PSA 76.24, QED 0.64
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)CCC3)cccc1[N+](=O)[O-]
InChIKey: GJBYDVXDPYUIJU-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.33, ALogP 3.64, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cl.O=C(Nc1ncccc1Cl)C1COc2ccccc2O1
InChIKey: LOMBGZLQFOCHFB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.71, ALogP 2.51, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CC1CN(c2ncnc3c2oc2ccccc23)CC(C)O1.Cl
InChIKey: NXCBBUFXQMOYLK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.99, HBA 5, HBD 0, PSA 51.39, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: DUDSHDJCDJNBLF-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 450.54, ALogP 3.5, HBA 6, HBD 2, PSA 86.9, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)cc1OC
InChIKey: QERGZMBIQRFOSO-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 443.52, ALogP 3.55, HBA 6, HBD 1, PSA 94.84, QED 0.54
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: PODHLHNYVYWZLT-SFQUDFHCSA-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 493.35, ALogP 5.6, HBA 6, HBD 1, PSA 92.96, QED 0.29
Compound (SMILES): Cc1cc(N(C)Cc2ccccc2)nc(-c2ccccc2)n1
InChIKey: KVQUKSFPPRUDAF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.38, ALogP 4.09, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): COC(=O)c1nn(-c2ccc(C)cc2)ccc1=O
InChIKey: AJRCLLHGUJBHMK-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 244.25, ALogP 1.33, HBA 5, HBD 0, PSA 61.19, QED 0.75
Compound (SMILES): c1ccc(CNc2ncnc3scc(-c4cccs4)c23)nc1
InChIKey: UNZVMUFMYNIQFQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.43, ALogP 4.43, HBA 6, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1
InChIKey: ALJIXECIYOKMHC-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 459.53, ALogP 3.83, HBA 7, HBD 1, PSA 82.45, QED 0.35
Compound (SMILES): Cc1ccc(NNC(=O)c2ccno2)cc1C
InChIKey: GKVPEOCSGKCLDC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 231.25, ALogP 2.05, HBA 4, HBD 2, PSA 67.16, QED 0.79
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c(C)c1
InChIKey: AOHSJEGIMQSRCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.51, ALogP 3.96, HBA 9, HBD 0, PSA 91.63, QED 0.34
Compound (SMILES): CCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2O)cc1
InChIKey: GIPVMPWRQKFQJJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.53, ALogP 5.43, HBA 6, HBD 2, PSA 72.2, QED 0.44
Compound (SMILES): COc1cccc(C2NC(S)=NC(C)=C2C(=O)c2ccccc2)c1OC
InChIKey: ICHFLBAJSYHLDS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 368.46, ALogP 3.79, HBA 5, HBD 2, PSA 59.92, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccncc2)SC(=S)N1Cc1ccccc1
InChIKey: DTCONVUMFNKVFF-UVTDQMKNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.42, ALogP 3.48, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1O
InChIKey: IDXWGPJZRWLHPP-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 276.25, ALogP 0.73, HBA 7, HBD 1, PSA 90.65, QED 0.83
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIKey: QIORSUFLPKQZIP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.21, ALogP 3.66, HBA 4, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): Cc1cc(C)n2cc(CSCC(=O)O)nc2n1
InChIKey: MOKSCDRNNQRPRU-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 251.31, ALogP 1.66, HBA 5, HBD 1, PSA 67.49, QED 0.89
Compound (SMILES): COc1cc(-c2nnc3n2N=C(c2ccccc2)CS3)cc(OC)c1OC
InChIKey: SVXFWFLYWFSIIF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2)o1
InChIKey: UZAQETYODIEMAN-AWEZNQCLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.55, ALogP 4.68, HBA 7, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): [Cl-].c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1
InChIKey: HZNOTDLDRPBHDI-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.36, ALogP 4.33, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): CC1(C)CC(=O)C(CC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)C1
InChIKey: FMBORVUJJAKMSG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.48, ALogP 3.43, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CCOc1ccc(OCCOc2ccc(/C=C/C(=O)O)cc2OCC)cc1
InChIKey: CBCFLDLFTDHVNP-WUXMJOGZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.42, ALogP 4.04, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)N(CCN1CCOCC1)Cc1ccccc1F
InChIKey: SFABKXMJNILINE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 345.44, ALogP 0.77, HBA 4, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(C)CC1
InChIKey: MBVUZIJENZJPGJ-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.31, ALogP 1.47, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): C=CCN1C(=O)c2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2C1=O
InChIKey: WXRRRRCNXYYHPF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.44, ALogP 2.5, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CC(=O)N(c4ccccc4)C3)C2=O)cc1
InChIKey: OBOFCOZYBFHAPR-MOSHPQCFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.53, ALogP 2.9, HBA 6, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)C1=COCCO1
InChIKey: CNJXEWRHXILNIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.43, ALogP 4.43, HBA 6, HBD 1, PSA 69.68, QED 0.71
Compound (SMILES): C#CCNc1ccncc1S(=O)(=O)NC(=O)NC(C)C.O=[N+]([O-])O
InChIKey: ZQARWNPJFCKVFW-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 296.35, ALogP 0.52, HBA 5, HBD 3, PSA 100.19, QED 0.69
Compound (SMILES): CC(=O)n1cc(N(C(=O)CCl)c2ccccc2)c2ccccc21
InChIKey: WBOSXUZOTDUZFB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.78, ALogP 4.2, HBA 3, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1
InChIKey: DHNWRNCXWBONKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 3.28, HBA 8, HBD 0, PSA 85.34, QED 0.46
Compound (SMILES): NC(=O)c1cc(N2C(=O)C=CC2=O)ccc1Cl
InChIKey: BZBZBSXAXNNPJM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.64, ALogP 0.87, HBA 3, HBD 1, PSA 80.47, QED 0.79
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1
InChIKey: KRIBYDZMESBRES-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 436.53, ALogP 4.42, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)cc1OC
InChIKey: LCTCDRMMHYTPKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.5, ALogP 3.97, HBA 7, HBD 2, PSA 88.61, QED 0.8
Compound (SMILES): COc1ccc2c(c1)sc(=N)n2C
InChIKey: KNTMUWQCLYTQAY-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 194.26, ALogP 1.73, HBA 4, HBD 1, PSA 38.01, QED 0.74
Compound (SMILES): Cc1n[nH]c(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: XKVGDFNHCXSMHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 274.18, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1nc2ccccc2c(C)c1C(=O)c1ccc(F)cc1.Cl
InChIKey: NOFFVHPVGOKQPY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.31, ALogP 4.22, HBA 2, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): CCN(CC)CCn1cnc2c3c(OC)cccc3nc-2c1O
InChIKey: REEICHCBJVZVSI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.39, ALogP 2.59, HBA 6, HBD 1, PSA 63.41, QED 0.76
Compound (SMILES): Cl.NCC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2
InChIKey: CRHLHHKCNUFMLG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.27, ALogP 4.25, HBA 1, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)C1
InChIKey: PAJUWCQBIRFLPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.27, ALogP 1.26, HBA 4, HBD 0, PSA 59.5, QED 0.75
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/Nc3ccnn3Cc3ccncc3)c3ccccc3C2=O)cc1
InChIKey: JPGIRCRTVGFEJQ-JJIBRWJFSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 465.51, ALogP 4.37, HBA 7, HBD 1, PSA 89.35, QED 0.32
Compound (SMILES): Cc1ccc(C2CCN(C(S)=Nc3cccc(Cl)c3)C2)cc1
InChIKey: CEMOOTYSHFFJLN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.88, ALogP 5.06, HBA 1, HBD 1, PSA 15.6, QED 0.46
Compound (SMILES): F[B-](F)(F)F.OCC[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12
InChIKey: FHGYZKHLSVXKDB-UHFFFAOYSA-O
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 299.76, ALogP 3.65, HBA 3, HBD 1, PSA 45.73, QED 0.8
Compound (SMILES): O=C(c1ccccn1)c1ccc2ccccc2n1
InChIKey: NCTFUSHEDTZFOU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.26, ALogP 2.86, HBA 3, HBD 0, PSA 42.85, QED 0.64
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1
InChIKey: RMVAFOBUZYIDQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.58, ALogP 3.17, HBA 9, HBD 1, PSA 92.43, QED 0.61
Compound (SMILES): CC(C)(C(N)=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: MPWVXJLTIZUBTR-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 350.77, ALogP 2.14, HBA 4, HBD 1, PSA 62.46, QED 0.91
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2cc3c(cc2C#N)OCO3)c1C#N
InChIKey: MVMNUBKPALUZKS-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 396.43, ALogP 2.74, HBA 8, HBD 1, PSA 117.26, QED 0.74
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1c(Cl)cccc1C(F)(F)F
InChIKey: XOPORWBASAJWTF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8390 nM (pChEMBL 5.076000213623047)
Descriptors: MW 487.82, ALogP 3.9, HBA 7, HBD 1, PSA 111.01, QED 0.37
Compound (SMILES): O=C(O)C(=O)O.OCCNCCCCOc1ccc(OCc2ccccc2)cc1
InChIKey: NYLJEZOIPFTONT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.41, ALogP 3.01, HBA 4, HBD 2, PSA 50.72, QED 0.63
Compound (SMILES): Nc1nc(SCc2nc(-c3ccccc3)no2)nc(O)c1-c1ccccc1
InChIKey: MYEAMKILHUMIKN-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 377.43, ALogP 3.77, HBA 8, HBD 2, PSA 110.95, QED 0.4
Compound (SMILES): CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: ZMVQDRYLVWVEMZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.52, ALogP 2.45, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CC(C)=CCN1CCN(Cc2cnc(N3CCOCC3)s2)CC1CCO
InChIKey: QSSLCGHOFGFXGP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.56, ALogP 1.81, HBA 7, HBD 1, PSA 52.07, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1OC
InChIKey: QSEUSWNVNCFDPW-UKTHLTGXSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.38, ALogP 3.06, HBA 6, HBD 1, PSA 90.65, QED 0.75
Compound (SMILES): Cc1cc(C)nc(Sc2ncnc3c2oc2ccccc23)n1
InChIKey: BGAQFIRMEJINNQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.37, ALogP 3.93, HBA 6, HBD 0, PSA 64.7, QED 0.41
Compound (SMILES): O=C(O)CCC(=O)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: GLHBEGVYVBHTQV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.31, ALogP 2.01, HBA 4, HBD 3, PSA 108.64, QED 0.72
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: CQBDPSHRSSSTGW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 471.57, ALogP 2.72, HBA 8, HBD 0, PSA 89.15, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1
InChIKey: SWMLXJLCKQHJNM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.45, ALogP 2.31, HBA 5, HBD 0, PSA 76.15, QED 0.82
Compound (SMILES): CCOC(=O)c1oc2nc(CC(C)C)c3c(c2c1N)CCC3
InChIKey: LXUAVIPUGDDUJH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.37, ALogP 3.27, HBA 5, HBD 1, PSA 78.35, QED 0.88
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: WULIVKNILNZPAD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.43, ALogP 2.54, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): NSc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: AEBSTENDHGEIDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.42, ALogP 3.3, HBA 7, HBD 2, PSA 103.6, QED 0.43
Compound (SMILES): Cc1cccc(-c2nnc(S)n2-c2ccccc2)c1[N+](=O)[O-]
InChIKey: TVNYNMOYWJLTCZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.35, ALogP 3.44, HBA 6, HBD 1, PSA 73.85, QED 0.46
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: OSGVQOJAOGLNRL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.9, ALogP 4.53, HBA 4, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)no1
InChIKey: YDNOFJHPILBPHP-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 402.55, ALogP 4.72, HBA 7, HBD 1, PSA 80.91, QED 0.49
Compound (SMILES): C=CCn1c(-c2ccc(Cl)cc2)cnc1S
InChIKey: RVZDYGLPPSNPAP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 250.75, ALogP 3.68, HBA 3, HBD 1, PSA 17.82, QED 0.65
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)o1
InChIKey: PUEQIKAAUOYPET-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.3, ALogP 1.84, HBA 7, HBD 1, PSA 86.48, QED 0.86
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCC2(CC1)OCCO2
InChIKey: SKQQSRZFHCYRDO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.37, ALogP 3.21, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): C[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: ZEDBRFXWMRHMAA-NSHDSACASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 2.03, HBA 5, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): CC1CCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)CC1
InChIKey: LZLPBGGEPLMZGZ-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 446.55, ALogP 4.38, HBA 5, HBD 0, PSA 62.99, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCN2CCc3ccccc3C2)c1.Cl
InChIKey: GOYFCNXIBGTFHB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.48, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CN(C)C(=O)Oc1ccc(OC(=O)c2ccccc2)cc1
InChIKey: YROYORIEZFWBBX-UHFFFAOYSA-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 285.3, ALogP 2.97, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): Cc1cccc(CSc2nnc(-c3ccco3)o2)c1
InChIKey: TZKSESZBBYDRFY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.33, ALogP 3.93, HBA 5, HBD 0, PSA 52.06, QED 0.67
Compound (SMILES): N#C/C(=C(/O)Oc1ccccc1)c1nc2ccccc2c2ccccc12
InChIKey: UFFCXTSEXALZAF-ZBJSNUHESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.37, ALogP 5.22, HBA 4, HBD 1, PSA 66.14, QED 0.32
Compound (SMILES): CCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)CC1
InChIKey: WRPAVBMCYAETTC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.5, ALogP 2.48, HBA 6, HBD 0, PSA 62.85, QED 0.51
Compound (SMILES): O=c1c2ccccc2nnn1Cc1nnc(-c2ccccc2Br)o1
InChIKey: VEUPAWAZFDYFEE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.19, ALogP 2.65, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C[S+]([O-])Cc3cccc(Cl)c3)o2)cc1
InChIKey: OHSVRDUYOWPXSA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.91, ALogP 4.32, HBA 4, HBD 1, PSA 74.53, QED 0.55
Compound (SMILES): COC(OC)c1ccnc(-c2ccc(OC(=O)c3ccccc3)cc2)n1
InChIKey: SNMMUJAMACXUOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.37, ALogP 3.65, HBA 6, HBD 0, PSA 70.54, QED 0.38
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCC1
InChIKey: OVUTUPKZDJIGRW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498, ALogP 4.41, HBA 4, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)NCC3CCCO3)cs2)cc1
InChIKey: SSSQCUFTXOHJPI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.41, ALogP 3.1, HBA 5, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): CN(C)C(CNC(=O)c1cnc(Cl)c(Cl)c1)c1ccccc1
InChIKey: AEOFNTZWSKMVEO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.24, ALogP 3.42, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1
InChIKey: RLOANLYBHDHVOZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.77, ALogP 3.01, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccncc1
InChIKey: ARRXHMFQZZQUKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.48, ALogP 2.9, HBA 8, HBD 1, PSA 105.62, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCC3(CC2)OCCO3)c2ccco2)cc1
InChIKey: RVLRXPUKQDUONV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.51, ALogP 2.36, HBA 6, HBD 1, PSA 98.08, QED 0.75
Compound (SMILES): Clc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LLAONCZFIOOLBA-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 391.95, ALogP 5.27, HBA 3, HBD 1, PSA 18.51, QED 0.62
Compound (SMILES): CCCN(C(=O)c1ccco1)c1nnc(-c2cccc(C)c2)s1
InChIKey: OJXATFGGBNXJRC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.41, ALogP 4.16, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): CCC(=O)N(CC)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: KFWSOMGPCXLBRB-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 290.39, ALogP 3.58, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(Br)o2)nc2cc(Br)ccc21
InChIKey: RWFILZXCLJOOIP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.02, ALogP 4.36, HBA 3, HBD 0, PSA 30.96, QED 0.65
Compound (SMILES): COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F.Cl
InChIKey: AGPVRVPBLAKESX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.49, ALogP 5.23, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): Cc1cc(C)c[n+](-c2[n-]c(=O)sc2C=NN=C(N)S)c1
InChIKey: PWPSDEPXHIBYJL-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 307.4, ALogP 0.54, HBA 4, HBD 2, PSA 85.79, QED 0.29
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)c(O)nc12
InChIKey: ATRJWSBCUZSGRD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.55, ALogP 3.83, HBA 9, HBD 1, PSA 98.42, QED 0.47