lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])s1
InChIKey: MPIDFDKCGQBSBK-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 301.78, ALogP 3.7, HBA 6, HBD 0, PSA 68.92, QED 0.49
Compound (SMILES): CCCC(=O)NNc1cc(O)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: QZQNKCMJGANEKZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.31, ALogP -0.42, HBA 8, HBD 3, PSA 118.25, QED 0.66
Compound (SMILES): O=C(CSc1ncccn1)N1CCC(Cc2ccccc2)CC1
InChIKey: BYATVGMBRVQBBV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.45, ALogP 3.05, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(Cc4ccccc4)C3=O)c2C)cc1
InChIKey: LHQLKKXTNZMTGC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.48, ALogP 3.28, HBA 6, HBD 0, PSA 88.92, QED 0.32
Compound (SMILES): CN1CCN(C(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)CC1
InChIKey: KZHZSMWJRCBHFP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.49, ALogP 2.73, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): COc1cc(CN(C(=O)COc2ccc(C)cc2)c2ccccn2)cc(OC)c1OC
InChIKey: HNGMQOOUYJWROE-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 422.48, ALogP 4.03, HBA 6, HBD 0, PSA 70.12, QED 0.52
Compound (SMILES): CC(C)(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCOCC1
InChIKey: CINUQBZHKHKAIV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 492.04, ALogP 2.93, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): CC1(C)Cc2c(sc3nc4n(-c5ccccc5)c(=O)c(CCC(=O)O)nn4c(=O)c23)CO1
InChIKey: WVPSHGDOOUQNAV-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 452.49, ALogP 2.32, HBA 9, HBD 1, PSA 115.79, QED 0.51
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1Cl
InChIKey: QIWJUZSWRBYTAM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.27, ALogP 3.75, HBA 6, HBD 1, PSA 86.24, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)cc1F
InChIKey: NFENTEADBQHIII-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 417.46, ALogP 1.96, HBA 7, HBD 1, PSA 82.33, QED 0.69
Compound (SMILES): CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: FEZPYYAEQCRLOO-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 482.59, ALogP 3.06, HBA 7, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: YLEPSRZYGCYFDV-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 402.5, ALogP 2.73, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIKey: FXSNLGFNZYTOTD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10000 nM (pChEMBL 5)
Descriptors: MW 535.64, ALogP 5.84, HBA 5, HBD 1, PSA 80.76, QED 0.32
Compound (SMILES): CC(=O)c1ccccc1OC(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: FINJTGSXRFLXRS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.33, ALogP 2.48, HBA 5, HBD 0, PSA 80.75, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Nc2cnccn2)cc1Cl
InChIKey: AUKQZQGGQZASMC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.7, ALogP 3.08, HBA 3, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): CC1CN(C(=S)NC(=O)C2CCCCC2)CC(C)O1
InChIKey: JRKJQUYIEBLXTQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.43, ALogP 2.08, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(C)c2nc(N3CCCC3)c(C#N)cc2c1
InChIKey: AKMXNHAHJTXTEG-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 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): CC(C)OCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2nccnc2c1=O
InChIKey: XCXDAXAISGCCKT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.5, ALogP 3.75, HBA 8, HBD 1, PSA 99, QED 0.28
Compound (SMILES): COCCSc1nnc(-c2cnccn2)o1
InChIKey: MAUIBOUFCYIQDX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 238.27, ALogP 1.27, HBA 7, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): Cc1ccc(-n2nnc(-c3nccs3)n2)cc1
InChIKey: QUZKQXLSPCFNOL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 243.29, ALogP 2.09, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): Cc1ccc2nc3c(cc2c1)c(NC(=O)c1cccnc1)nn3C
InChIKey: XALQYKDYYJJDHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 3.08, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)NC3CCCCC3)c(N)c12
InChIKey: AQLUVPHWTMOEFF-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 333.46, ALogP 3.4, HBA 5, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: VPOUZXBQIURBPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.34, ALogP 1.89, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: CXEMHOIHPJJOES-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.84, ALogP 2.88, HBA 5, HBD 1, PSA 79.2, QED 0.8
Compound (SMILES): O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1nccs1
InChIKey: AOTIAXAURWRYOE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.43, ALogP 3.06, HBA 8, HBD 1, PSA 86.23, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1sc(Nc2ccccc2)nc1C(N)=O
InChIKey: IFZKJCOINIRYNK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 368.42, ALogP 3.25, HBA 6, HBD 3, PSA 106.34, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c1C
InChIKey: NSOUOARVMNBMRT-UHFFFAOYSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.28, ALogP 3.7, HBA 6, HBD 2, PSA 114.44, QED 0.63
Compound (SMILES): CCn1ccnc1CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
InChIKey: CMVOTCOYMLRRAM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.48, ALogP 1.85, HBA 6, HBD 1, PSA 85.69, QED 0.73
Compound (SMILES): CC1CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c3cccc1c32
InChIKey: BFQJGJYTDOYXDQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.46, ALogP 4.69, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC(=O)CSc1nnc(CSc2ncccn2)n1C1CCCCC1
InChIKey: OCDSKWZMQVIZEY-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  13880 nM (pChEMBL 4.857999801635742)
Descriptors: MW 363.51, ALogP 3.55, HBA 8, HBD 0, PSA 73.56, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)NC(=O)CC1c1ccccc1OC
InChIKey: BTDMUNXUNQXZSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.3, ALogP 1.75, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: DCDYYVFLCVBQSU-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.48, ALogP 2.93, HBA 7, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): CCc1nc(NCCCn2ccnc2)c2oc3ccccc3c2n1.Cl
InChIKey: MWVPSLLCWZLGCX-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 321.38, ALogP 3.64, HBA 6, HBD 1, PSA 68.77, QED 0.55
Compound (SMILES): CC(N)Cc1ccccc1Sc1ccc(O)cc1.O=C(O)C(=O)O
InChIKey: FAIVQEUGGNVTPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.37, ALogP 3.43, HBA 3, HBD 2, PSA 46.25, QED 0.88
Compound (SMILES): CSc1nnc(N)n1C(=O)Nc1ccc(C)cc1
InChIKey: MFAZQFJXOGDEOA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.33, ALogP 1.97, HBA 6, HBD 2, PSA 85.83, QED 0.81
Compound (SMILES): Cl.O=C(Nc1ccnc(O)n1)c1sc2ccccc2c1Cl
InChIKey: HVCRIGBTVRCPNX-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 305.75, ALogP 3.3, HBA 5, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1F
InChIKey: UXBLGCGXRGKAES-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 318.33, ALogP 2.77, HBA 5, HBD 1, PSA 70.5, QED 0.94
Compound (SMILES): O=C(NCc1ccco1)C(c1cccs1)N(C(=O)Cc1cccs1)c1ccccc1
InChIKey: REWAFBPOGSWLDC-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.56, ALogP 5.04, HBA 5, HBD 1, PSA 62.55, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)NNC(=O)CCC(=O)Nc2cc(C)ccc2C)cc1
InChIKey: VOEFXZHSEZDPDH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.45, ALogP 2.42, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): O=C(c1ccco1)N1CCN(c2[nH]cnc3c4ccccc4nc2-3)CC1
InChIKey: ODVLXFZKXFUTEI-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 = 1258925.4 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 347.38, ALogP 2.62, HBA 5, HBD 1, PSA 78.26, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSCC(=O)c1ccc(O)c(O)c1
InChIKey: GMGJJCWFPWBEMW-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 345.42, ALogP 3.27, HBA 5, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)o2)cc(OC)c1OC
InChIKey: ISTURRKZDMQHAG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.51, ALogP 2.21, HBA 11, HBD 2, PSA 137.7, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(N)cc1.Cl
InChIKey: WTYYAXAHNXLQSW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 185.25, ALogP 1.06, HBA 3, HBD 1, PSA 60.16, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCc3ccccc3)n2)cc1
InChIKey: VQUJWOQCTZQJTD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: Isothermal Titration Calorimetry Based Assay for Measurement of Binding Affinity to Apoferritin. (Class of assay: confirmatory) 
Measurement: Kd  8200 nM (pChEMBL 5.085999965667725)
Descriptors: MW 347.42, ALogP 2.58, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCc1cccnc1
InChIKey: NHIJVYDDVYIZMT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.33, ALogP 1.7, HBA 3, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): COc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1NC(=O)C(C)C
InChIKey: GFZAGEUXQQCRET-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 376.84, ALogP 3.96, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccn2)CC1
InChIKey: NQGKKLQRLINZAC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.56, ALogP 2.61, HBA 5, HBD 0, PSA 73.82, QED 0.75
Compound (SMILES): CCOCCCNC(=O)/C=C1\Sc2ccccc2N(Cc2ccccc2F)C1=O
InChIKey: NDKCRPCGEVOSIM-ZHZULCJRSA-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 414.5, ALogP 3.89, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZZPQUGLIFJZPGU-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 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1
InChIKey: XDMRMOYQRJYLFG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 410.47, ALogP 3.29, HBA 6, HBD 1, PSA 83.22, QED 0.5
Compound (SMILES): COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)c(OC)c2)nc1C
InChIKey: IODNODOCNKXGOT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 492.51, ALogP 4.12, HBA 9, HBD 1, PSA 119.17, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3N3CCCCC3)n2C)n(C)c1=O
InChIKey: RUXAVZBLCDLAAO-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 442.55, ALogP 1.69, HBA 9, HBD 1, PSA 94.16, QED 0.6
Compound (SMILES): Cc1nc(SCC(=O)NC(=O)NC(C)C)nc(C)c1C
InChIKey: DUZDIFDLMAGIRJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.4, ALogP 1.73, HBA 5, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): COc1ccc2cc(-c3ccccc3)ncc2c1
InChIKey: LSVLRXZNHHSROX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CC(C)n1c(O)c(N=NC(=O)C2COc3ccccc3O2)c2ccccc21
InChIKey: FMYIKMKBBNKXQV-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 365.39, ALogP 4.38, HBA 6, HBD 1, PSA 85.41, QED 0.7
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(Cl)cc2)cc1
InChIKey: RFARABHREAFYGO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.98, ALogP 6.29, HBA 3, HBD 1, PSA 43.26, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(/C=C(\O)c1ccc([N+](=O)[O-])c(C)c1)=NCC2
InChIKey: YNZTYDBZRWKMJN-WQRHYEAKSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 368.39, ALogP 3.86, HBA 6, HBD 1, PSA 94.19, QED 0.49
Compound (SMILES): CC1Cn2c(nnc2C23CC4CC(CC(C4)C2)C3)S1
InChIKey: AVSGXPHSEGFVCN-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.42, ALogP 3.24, HBA 4, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Br
InChIKey: RHPDRNTUSRTUGG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.01, ALogP 3.76, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N2C[C@@H]3CCC[C@H]2C3)no1
InChIKey: RSMMFESIRCIKHU-OCCSQVGLSA-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 376.84, ALogP 3.93, HBA 5, HBD 0, PSA 64.8, QED 0.79
Compound (SMILES): CCCCN(C)C(=O)c1coc(=O)c2ccccc12
InChIKey: YTZCGABQLARSRM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.31, ALogP 2.67, HBA 3, HBD 0, PSA 50.52, QED 0.85
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1OC
InChIKey: BGEKPOFYBUAQKY-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.52, ALogP 2.66, HBA 6, HBD 2, PSA 72.06, QED 0.7
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1C
InChIKey: SJKLOZLQKAFAMJ-INIZCTEOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.42, ALogP 3.1, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2ccc(F)cc2F)no1
InChIKey: AFNGJFWOMTXPRO-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 280.27, ALogP 3.4, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: UVQFENVRRAERSI-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 432.45, ALogP 2.01, HBA 6, HBD 2, PSA 122.24, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1OC
InChIKey: VVXFVQXWXDVKFB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.49, ALogP 1.91, HBA 6, HBD 0, PSA 76.15, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: QXQWWSWIHDDHLV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.47, ALogP 3.3, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Cc1ccsc1CNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: YSAGHWABSVWJSK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.45, ALogP 4.88, HBA 6, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCCO)nc(-c3ccccc3)c2c1
InChIKey: XDEQAODTFDNSFK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 293.37, ALogP 3.4, HBA 4, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: MSCOZGVTSYFIHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.46, ALogP 3.43, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COC(=O)c1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(Cl)cc4)n3)c2C)cc1
InChIKey: LXSZDBHEZLTBPY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 454.9, ALogP 3.79, HBA 9, HBD 1, PSA 111.89, QED 0.46
Compound (SMILES): C=CCn1cnc2c(NCc3ccccc3)ncnc21
InChIKey: MDTPBXATQAZYAC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.32, ALogP 2.62, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCc4ccccc4F)c(C)c3cc12
InChIKey: LLMRPCHIOHDNJC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.47, ALogP 4.9, HBA 4, HBD 1, PSA 72.45, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2ccccc2nc1N1CCCCC1
InChIKey: NKZNSQLOYGHODR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.5, ALogP 3.87, HBA 7, HBD 1, PSA 101.47, QED 0.75
Compound (SMILES): Cc1nc(SCc2c(F)cccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: BKAQDBSDHYSFBK-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.83, ALogP 2.42, HBA 7, HBD 0, PSA 69.78, QED 0.52
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3c(C)[nH]c4ccccc34)C2)c(OC)c1
InChIKey: JROJDGNPVQRXAG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.5, ALogP 4.59, HBA 4, HBD 1, PSA 54.56, QED 0.62
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(SC)cc1
InChIKey: WANKHEREZAPKJP-DHZHZOJOSA-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 247.32, ALogP 2.88, HBA 4, HBD 0, PSA 50.09, QED 0.36
Compound (SMILES): SC1=NC2CCCCC2N1
InChIKey: INYFNNKRGLROQV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 156.25, ALogP 1.19, HBA 2, HBD 2, PSA 24.39, QED 0.51
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)NC(=O)NC1CCCCC1
InChIKey: UNTBLFGBFUMDBH-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 371.39, ALogP 2.26, HBA 6, HBD 3, PSA 117.62, QED 0.71
Compound (SMILES): CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccncc1
InChIKey: VYLDPSVXLWTIAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.41, ALogP 2.74, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1nc2cnc(N3CCOCC3)nc2n(Cc2cccs2)c1=O
InChIKey: VNBVYGAQDWKSRA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.41, ALogP 1.44, HBA 8, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)OC1CCCCC1
InChIKey: KOFRIUSXPAUCBG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.53, ALogP 4.52, HBA 7, HBD 0, PSA 66.24, QED 0.42
Compound (SMILES): Cc1cc2c(cc1C)NC(CC(=O)Nc1cccc(C)c1C)C(=O)N2
InChIKey: IKQANOOXZICCOW-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.42, ALogP 3.68, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC
InChIKey: QMPAFEQKRJJCLB-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 394.41, ALogP 1.67, HBA 8, HBD 2, PSA 126.18, QED 0.65
Compound (SMILES): SC1=NNC2(NN1)C1CC3CC(C1)CC2C3
InChIKey: BCGXCSKERKGFBP-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 238.36, ALogP 1.04, HBA 4, HBD 4, PSA 48.45, QED 0.48
Compound (SMILES): C[N+](C)(CC#Cc1ccccc1)CC(=O)c1ccccc1.[Br-]
InChIKey: MWTDHLQVKLGXFR-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.38, ALogP 3, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2)ccc1N1CCOCC1
InChIKey: SYUNXYNXUBWURB-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 410.88, ALogP 2.76, HBA 6, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC(C)CC2)CC1
InChIKey: XUISXTWAFKQGFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.49, ALogP 1.95, HBA 5, HBD 0, PSA 83.72, QED 0.81
Compound (SMILES): Cc1cccc(Oc2cc(N)cc([N+](=O)[O-])c2)c1
InChIKey: NSXLIPDZVDBJCG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.25, ALogP 3.28, HBA 4, HBD 1, PSA 78.39, QED 0.51
Compound (SMILES): COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1O
InChIKey: ICEFRACOOZHSPS-MDWZMJQESA-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 368.35, ALogP 2.08, HBA 6, HBD 2, PSA 105.17, QED 0.63