lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1
InChIKey: KLMWFTADYZTZLP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6004.89 nM (pChEMBL 5.21999979019165)
Descriptors: MW 310.46, ALogP 1.98, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1cc(CNc2ccc3c(c2)CCC3)cc(OC)c1O
InChIKey: DISFOFHRXVIELB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.37, ALogP 3.51, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNCCN2CCOC2=O)c(F)c1
InChIKey: GEYIAPHPCRKWLX-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 410.45, ALogP 3.23, HBA 6, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): OC(c1ccccc1)c1nccc2ccccc12
InChIKey: XTNQTRGVYBQXLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.29, ALogP 3.32, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CSc1ccc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: KLSXZWNPHOXTTI-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 371.46, ALogP 3.27, HBA 5, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nc1
InChIKey: PTFHFIOEEJJJLG-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.76, ALogP 3.48, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C2CCN(C(C)=O)CC2)C1
InChIKey: MHRHKCIPQQRAHL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 406.95, ALogP 3.54, HBA 4, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CN1C(=S)SC(N2OC3C(=O)N(c4ccccc4)C(=O)C3C2c2ccc(Cl)cc2)C1(C)C
InChIKey: QIRZFAXCHZGXTJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.03, ALogP 4.25, HBA 6, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: IDQSLXPWVRGAEJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.4, ALogP 1.32, HBA 5, HBD 1, PSA 59.27, QED 0.79
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CC4CCCO4)c3nc12
InChIKey: KYYGJWAPIMQTMV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.35, ALogP 1.37, HBA 7, HBD 0, PSA 89.39, QED 0.66
Compound (SMILES): Cc1nc2nc(SCC(=O)N(C)Cc3ccccc3)nn2c(C)c1Cc1ccccc1Cl
InChIKey: DJHLMEADDRHTSN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.01, ALogP 4.74, HBA 6, HBD 0, PSA 63.39, QED 0.37
Compound (SMILES): CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@H]12
InChIKey: UBJFELBVTVXFSZ-PVGDMGBLSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.46, ALogP 0.64, HBA 7, HBD 3, PSA 128.53, QED 0.46
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1
InChIKey: NZMPVAUDZXCXPR-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 437.54, ALogP 3.15, HBA 6, HBD 0, PSA 71.97, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1C
InChIKey: KNROMMVHGZFXKY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 457.28, ALogP 4.64, HBA 5, HBD 2, PSA 97.64, QED 0.54
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cc2sccc2n1C
InChIKey: WDQSECOYIBTLPP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.39, ALogP 3.67, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: GZISKFNURTUZKV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.57, ALogP 2.7, HBA 8, HBD 0, PSA 71.97, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: PCSKYQKEPOLURC-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 372.42, ALogP 4.16, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C2CC2)c(C)n1Cc1ccccc1
InChIKey: BYSREAPWUOQKKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 367.48, ALogP 3.45, HBA 7, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2CCCCC2)c(=O)n(C)c1=O
InChIKey: WNBWIXLXKMZKJS-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  76228 nM (pChEMBL 4.118000030517578)
Descriptors: MW 323.35, ALogP -0.03, HBA 8, HBD 1, PSA 113.39, QED 0.61
Compound (SMILES): CN(C)c1cc(O)c(C(S)=Nc2ccccc2)c(N(C)C)c1
InChIKey: JZHSTCFALYCRND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.44, ALogP 3.53, HBA 4, HBD 2, PSA 39.07, QED 0.51
Compound (SMILES): CCC(C)NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21
InChIKey: QNXKDKSOCQIGMF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.53, ALogP 2.16, HBA 7, HBD 2, PSA 115.34, QED 0.43
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)c(Cl)c1
InChIKey: YSYQCVXDJUMRGQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 275.16, ALogP 2.83, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CCCc1nc2oc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2
InChIKey: DPOKYUTWNYFUJT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.4, ALogP 3.39, HBA 6, HBD 1, PSA 87.58, QED 0.86
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: XNKZMYHTUIRQMQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.57, ALogP 3.25, HBA 5, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): O=C(CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)Nc1ccc(F)c(Cl)c1
InChIKey: KXDSJYPFEHQYAB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.8, ALogP 4.01, HBA 6, HBD 1, PSA 90.02, QED 0.52
Compound (SMILES): CC(C)c1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIKey: DZRRVNBGBJZDEK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.52, ALogP 6.68, HBA 3, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CO[C@H]1C([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2
InChIKey: NGGMYCMLYOUNGM-ZVVCMXCESA-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 458.55, ALogP 3.92, HBA 6, HBD 1, PSA 97.89, QED 0.17
Compound (SMILES): CCCNC(=O)N1C2CCC1CC(O)(c1cccnc1)C2
InChIKey: ZAUMOTUQYBQDCY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.38, ALogP 2.02, HBA 3, HBD 2, PSA 65.46, QED 0.89
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O
InChIKey: PDCYSDOOWIRTJB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.48, ALogP 2.27, HBA 6, HBD 1, PSA 117.85, QED 0.59
Compound (SMILES): CC(C)c1ccc(NC(S)=NN2CCN(C)CC2)cc1
InChIKey: OHLVFPUGZFXSBZ-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 292.45, ALogP 2.67, HBA 3, HBD 2, PSA 30.87, QED 0.51
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)n2c(n1)nc1ccccc12
InChIKey: HTCPBBRVQOJGGP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.43, ALogP 3.52, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)no1
InChIKey: PFLFEOGTUVXNCI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.17, ALogP 2.88, HBA 5, HBD 1, PSA 76.72, QED 0.92
Compound (SMILES): CCCn1cc2c3c(cccc31)C1CC(C)CN(C)C1C2.O=C(O)C(O)C(O)C(=O)O
InChIKey: RCYQBHDBMZXLMQ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 29642 nM (pChEMBL 4.53000020980835)
Descriptors: MW 282.43, ALogP 4.03, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: MRZPLRLSSMDDEQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.5, ALogP 3.3, HBA 7, HBD 2, PSA 97.6, QED 0.6
Compound (SMILES): Clc1ccc(-c2cnnc(-c3ccccn3)n2)cc1
InChIKey: HETGXEXWDYUUPS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  14152 nM (pChEMBL 4.848999977111816)
Descriptors: MW 268.71, ALogP 3.25, HBA 4, HBD 0, PSA 51.56, QED 0.72
Compound (SMILES): CC1CC(C)CN(C(S)=Nc2ccc(OC(F)F)cc2)C1
InChIKey: GIEMNARTKVACPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.4, ALogP 4.18, HBA 2, HBD 1, PSA 24.83, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: CWZFEBPRYUEDJI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.32, ALogP 4.12, HBA 5, HBD 1, PSA 94.61, QED 0.56
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CN1CCSc2ccccc21
InChIKey: KGRCGPHTRAWULZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 407.33, ALogP 3.69, HBA 4, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Nc1ccc2oc(-c3ccccn3)nc2c1
InChIKey: WBDNRGDGFKMSRB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): Cc1sc(-c2cccnc2)nc1OC(=O)C1CC1
InChIKey: WYXKCEZCUXITDP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.32, ALogP 2.83, HBA 5, HBD 0, PSA 52.08, QED 0.8
Compound (SMILES): COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)C(C)(C)C)cc12
InChIKey: DRNHVVJPFSVOGD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.24, ALogP 4.28, HBA 5, HBD 0, PSA 65.74, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(CC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIKey: KYBIYLQZPHOUBG-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 368.52, ALogP 3.6, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): NC1=NC(=O)CC(C(=O)NCCc2ccccc2)S1
InChIKey: NCUARQUPUKJTAG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.35, ALogP 0.69, HBA 4, HBD 2, PSA 84.55, QED 0.85
Compound (SMILES): CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1
InChIKey: QGNFZFUTGWYFKP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.42, ALogP 0.96, HBA 5, HBD 1, PSA 78.43, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc(F)cc1)NCC2
InChIKey: OWLXVRYRDSZRJB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 25190 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.36, ALogP 3.11, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1.Cl
InChIKey: FRTPMZQUDYDFTD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 559.09, ALogP 4.47, HBA 6, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): COCCCN=C(S)NC1CC2CCCC(C1)N2Cc1ccco1
InChIKey: IRYQXACHEAUEQF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.52, ALogP 3.08, HBA 4, HBD 2, PSA 50, QED 0.34
Compound (SMILES): Cc1ccn2c(CNC(C)CCn3cccn3)c(C(=O)N3CCCCCC3)nc2c1
InChIKey: VZNIBRVDOPTVJI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.55, ALogP 3.42, HBA 6, HBD 1, PSA 67.46, QED 0.65
Compound (SMILES): CCOc1ccccc1OCCCOc1ccc(C)cc1Br
InChIKey: QWKUGBWTLYFYME-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.27, ALogP 5, HBA 3, HBD 0, PSA 27.69, QED 0.62
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)NCc1ccccc1
InChIKey: YPCNNFYAXZIHLA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.32, ALogP 2.04, HBA 4, HBD 2, PSA 84.08, QED 0.71
Compound (SMILES): N=C1SC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1
InChIKey: XVXISDWEFHLYIK-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 370.39, ALogP 3.01, HBA 6, HBD 2, PSA 116.4, QED 0.62
Compound (SMILES): NC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: IQILKLTVDIIKTK-ZHACJKMWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.3, ALogP 2.44, HBA 2, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: MGSPKDGDGKJIKM-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 481.53, ALogP 2.93, HBA 8, HBD 0, PSA 99.84, QED 0.42
Compound (SMILES): CC(=O)c1[nH]nnc1Nc1nc(C)cc(C)n1
InChIKey: YYHFUFGJWGLHDX-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 = 561 nM (pChEMBL 6.25)
Descriptors: MW 232.25, ALogP 1.16, HBA 6, HBD 2, PSA 96.45, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)c1
InChIKey: FHNMAGREBFYEIP-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 431.54, ALogP 1.76, HBA 6, HBD 1, PSA 106.4, QED 0.67
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: IKQYDGBMXKCLEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 514.31, ALogP 2.83, HBA 6, HBD 1, PSA 97.71, QED 0.66
Compound (SMILES): N#CCSc1nnc(COc2cccc3ccccc23)n1-c1cccc(Cl)c1
InChIKey: BVRMUYCYAKQBCW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.9, ALogP 5.27, HBA 6, HBD 0, PSA 63.73, QED 0.41
Compound (SMILES): O=C(O)[C@H]1CCc2ccc3ccccc3c2[C@H]1c1cccc2ccccc12
InChIKey: OSMADBDRFADZPJ-UPVQGACJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.43, ALogP 5.77, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CCN=C(S)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2OC)c1
InChIKey: WYYZCPZSVJVZAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 3.52, HBA 4, HBD 3, PSA 79.79, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1
InChIKey: KWEIDEKYTDJTPF-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 360.41, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): O=C(Oc1ccc(OC(=O)c2ccco2)c(S(=O)(=O)c2ccc(Br)cc2)c1)c1ccco1
InChIKey: GPKHKQPJXZVCEI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 517.31, ALogP 4.91, HBA 8, HBD 0, PSA 113.02, QED 0.26
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1ccco1
InChIKey: JOSHTNXFBNZWCO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.32, ALogP 2.82, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): O=C(NNC(=O)C1CC=CCC1C(=O)O)c1ccc(Cl)cc1
InChIKey: MOCKPTILJDRBET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 322.75, ALogP 1.77, HBA 3, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): C=C(CCC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: RXIKILZUCOXFDO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.32, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIKey: BUHOBZOVOOSPQE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.27, ALogP 1.43, HBA 3, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)s1
InChIKey: ZRIALGWJOMDBSO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.61, ALogP 2.16, HBA 10, HBD 1, PSA 122.97, QED 0.51
Compound (SMILES): CCOC(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1Br
InChIKey: GMXODFQIYRQPFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.29, ALogP 4.19, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1.Cl
InChIKey: GVYMPKZUPROGHE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.61, ALogP 2.58, HBA 6, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): Fc1cccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QMQFMDFYNGFSMN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.3, ALogP 3.47, HBA 4, HBD 0, PSA 36.28, QED 0.74
Compound (SMILES): Cl.NCCc1nnc(SCc2ccccc2)o1
InChIKey: YFNQNZDBYWOVNX-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 235.31, ALogP 1.86, HBA 5, HBD 1, PSA 64.94, QED 0.8
Compound (SMILES): CSC1=N/C(=C\c2ccccc2)C(=O)N1C
InChIKey: TUZDVWFPOBZFFC-NTMALXAHSA-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 232.31, ALogP 2.22, HBA 3, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): NC(=NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: KTPIJEJNSHMALF-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.38, ALogP 3.67, HBA 5, HBD 1, PSA 107.82, QED 0.23
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCCC3)cc1
InChIKey: JKMFCZPZZSCFBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.59, ALogP 5.85, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): CC/C(C)=C1\SC(N2CCN(C(C)=O)CC2)=NC1=O
InChIKey: MXJFCDITSDEIIK-LUAWRHEFSA-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 281.38, ALogP 1.46, HBA 4, HBD 0, PSA 52.98, QED 0.68
Compound (SMILES): O=C(NCC1CCCO1)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O
InChIKey: OULBIRYRDFJELT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 398.39, ALogP 2.85, HBA 6, HBD 2, PSA 101.66, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1
InChIKey: IQSCVDOSIOSFRV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 1.81, HBA 8, HBD 2, PSA 113.75, QED 0.43
Compound (SMILES): COc1ccc(C2CC3=NC(C)=C(C#N)C(c4ccc(N(C)C)cc4)C3=C(O)C2)cc1
InChIKey: AEKCTCJZGUGATJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.52, ALogP 5.49, HBA 5, HBD 1, PSA 68.85, QED 0.72
Compound (SMILES): c1ccc2c(c1)CCC[C@H]2C1=NCCN1
InChIKey: BYJAVTDNIXVSPW-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 200.28, ALogP 2.11, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CC(Oc1ccccc1)c1ccnc2nc(N3CCOCC3)nn12
InChIKey: GJAAGHWHBIKINE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 2.1, HBA 7, HBD 0, PSA 64.78, QED 0.73
Compound (SMILES): O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(-n2cnnn2)cc1
InChIKey: ZDYULAAQKNTMGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.32, ALogP 1.08, HBA 7, HBD 2, PSA 110, QED 0.69
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)N2CCOCC2)cc1
InChIKey: SGGDMARYMXSLNE-FFJJFXQHSA-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 434.54, ALogP 4.05, HBA 4, HBD 1, PSA 67.87, QED 0.37
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2csnn2)cc1
InChIKey: URNSTIGTVZZZCN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.36, ALogP 1.67, HBA 6, HBD 2, PSA 76.14, QED 0.84
Compound (SMILES): COc1ccc(OC)c(Nc2nc(NCCCN(C)C)nc(N)c2[N+](=O)[O-])c1
InChIKey: MKYRQCVELNFPRS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.43, ALogP 2.09, HBA 10, HBD 3, PSA 140.7, QED 0.31
Compound (SMILES): COc1cccc(OCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1
InChIKey: RUHMTBMGXPNEQR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 327.3, ALogP 3.23, HBA 7, HBD 0, PSA 100.52, QED 0.51
Compound (SMILES): CCCCSc1nc(N)c(NC(=O)c2ccco2)c(O)n1
InChIKey: JGPMCZMLDWRTOZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.36, ALogP 2.5, HBA 7, HBD 3, PSA 114.27, QED 0.43
Compound (SMILES): CN(C)c1ccc(N=Nc2cccc3ccoc23)cc1
InChIKey: LHVRXAUETJRESN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 265.32, ALogP 4.91, HBA 4, HBD 0, PSA 41.1, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(C)cc2)cc1
InChIKey: MSPBDGADRLUTQT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 3.23, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)cc1
InChIKey: CHOOCKOZXCFEJI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.48, ALogP 3.7, HBA 7, HBD 1, PSA 94.7, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCn2c(C)cc3ccccc32)c(C)c1
InChIKey: XAAFFGFVAKFPPK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.49, ALogP 3.85, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)ccc1N1CCCCC1
InChIKey: LLDFOWSVTJRPQP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 549.48, ALogP 6.44, HBA 5, HBD 3, PSA 99.77, QED 0.32
Compound (SMILES): CCCCC1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: SHANOOLFTYPLRN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 4.6, HBA 4, HBD 0, PSA 51.81, QED 0.81