lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(C)c(C(C)=O)c(N2CCOCC2)nc1=S
InChIKey: RBIMMBIKWZPJNH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.39, ALogP 2.15, HBA 6, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): CCC(CC)C(=O)NCCc1cc2c(C)ccc(C)c2nc1O
InChIKey: WJUSEMSDBRNMSE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.43, ALogP 3.65, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): COCC1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1
InChIKey: YALRGVFELUCYLI-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 317.39, ALogP 2.6, HBA 6, HBD 0, PSA 60.62, QED 0.82
Compound (SMILES): COC(=O)c1ccc(/C=C/C(=O)c2cccc(OC)c2)cc1
InChIKey: BAQCWSSXDGDRCE-DHZHZOJOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.32, ALogP 3.38, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1
InChIKey: ZCRJWQNTCHZYBB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 533.59, ALogP 2.2, HBA 10, HBD 3, PSA 150, QED 0.33
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccccc2)CC1
InChIKey: DKPHTVMMSDZRQI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.46, ALogP 1.82, HBA 5, HBD 1, PSA 78.41, QED 0.72
Compound (SMILES): COCCNC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: NBNKQSKALKYFMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.46, ALogP 2.2, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c(O)c2C(N2CCOCC2)C1O
InChIKey: AMAWPOMGKCECTH-GQCTYLIASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.49, ALogP 1.17, HBA 7, HBD 2, PSA 91.7, QED 0.71
Compound (SMILES): C=CCc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1
InChIKey: GGYXHRCVINNPKC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.33, ALogP 3.38, HBA 5, HBD 0, PSA 57.9, QED 0.58
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)Nc2nccs2)nnc1-c1ccoc1C
InChIKey: VDPLMDYDDNYSGV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 441.54, ALogP 4.42, HBA 9, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccccc3F)nc2c1
InChIKey: TZVUMZBRDIKGPI-UKTHLTGXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 630957.3 nM (pChEMBL 3.200000047683716)
Descriptors: MW 277.3, ALogP 4.07, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1
InChIKey: SQWJMMDPALLYJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.56, ALogP 4.49, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: STQGQHZAVUOBTE-GVTUGOAOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CCOc1ccc2ncc(C(=O)N3CCN(CC)CC3)c(O)c2c1
InChIKey: VXTOGCZJNJSMRA-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 329.4, ALogP 2.12, HBA 5, HBD 1, PSA 65.9, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Cc1noc(/C=C/c2ccccc2)n1
InChIKey: FEGUQXZFXFANOW-MDZDMXLPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.75, ALogP 4.62, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(O)Cc1csc(-c2ccccc2)n1
InChIKey: LYHDWKGJPJRCTG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 219.26, ALogP 2.44, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CCc1c(C)sc(N=C(S)N2CC(C)OC(C)C2)c1C(=O)OC
InChIKey: SMSPYSXTITXBLV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.51, ALogP 3.43, HBA 5, HBD 1, PSA 51.13, QED 0.39
Compound (SMILES): COc1ccccc1[C@@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: KPAQUKFYZZPXPH-ILBGXUMGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 4.36, HBA 6, HBD 0, PSA 71.44, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: WNATXFSRJGRNMT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.38, ALogP 2.51, HBA 4, HBD 2, PSA 92.34, QED 0.82
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: PCRKDWBMLDAGIU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.62, ALogP 3.56, HBA 5, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): O=S(=O)(N1CCCCC1)n1nnc2ccccc21
InChIKey: BLLQEGCELBSTSI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 47184 nM (pChEMBL 4.329999923706055)
Descriptors: MW 266.33, ALogP 1.01, HBA 5, HBD 0, PSA 68.09, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIKey: KXGHPUYKGXFPFY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 18784 nM (pChEMBL 4.730000019073486)
Descriptors: MW 480.56, ALogP 1.81, HBA 7, HBD 1, PSA 126.92, QED 0.45
Compound (SMILES): Cc1ccc(SCCOCCN2CCc3ccccc3C2)cc1
InChIKey: QRLIGEHLZYBXOP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.49, ALogP 4.16, HBA 3, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: GOPHAYWCOHAWPN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.44, ALogP 2.37, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cl.OC(COCc1ccccc1)CN1CCCC1
InChIKey: DJMAAKZSWMTFKV-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 235.33, ALogP 1.66, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIKey: BFYHOQGOVSWQLP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.8, ALogP 3.76, HBA 5, HBD 0, PSA 47.78, QED 0.81
Compound (SMILES): CCOc1cccc(CNCCCSc2nnnn2C)c1
InChIKey: MSIRUGMDAKVWJN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 307.42, ALogP 1.88, HBA 7, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccc(Cl)cc2Cl)n1
InChIKey: ZYMNPLSRHWEBFE-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.32, ALogP 1.97, HBA 9, HBD 2, PSA 119.96, QED 0.44
Compound (SMILES): O=C(O)Cc1ccc(/C(=N\O)c2cccs2)s1
InChIKey: DUINQMGMVVHVGH-QXMHVHEDSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.66, HBA 5, HBD 2, PSA 69.89, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1
InChIKey: BOSOHOVKQGPRLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.44, ALogP 3.78, HBA 5, HBD 3, PSA 96.53, QED 0.56
Compound (SMILES): CC(C)CC1(C(=O)NCc2ccccn2)C=CCN1C(=O)c1ccccc1
InChIKey: QKLILSWHWDVEPZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 3.19, HBA 3, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): Clc1cc(CSc2ccccc2)nc(-c2ccccc2)n1
InChIKey: DDUWJCZEDNCGNG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.83, ALogP 5.09, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: CCJUSPPXYFZOPM-LXFBAYGMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.55, ALogP 4.53, HBA 6, HBD 2, PSA 98, QED 0.37
Compound (SMILES): O=C(CN1Cc2ccccc2C1=O)Nc1cc(F)ccc1F
InChIKey: ONEFSWGGLAXYLK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.28, ALogP 2.56, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): COc1cccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)c1
InChIKey: PZWLHOJVJVWZBZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 427.48, ALogP 2.63, HBA 6, HBD 0, PSA 93.89, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CC2CCCC2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: XUACPHOUFKXVDQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.4, ALogP 3.58, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(c2nc(N(c3ccccc3)c3ccccc3)nc(-n3ccnc3)n2)CC1
InChIKey: WNNMJMLCUPRWAU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.54, ALogP 3.81, HBA 9, HBD 0, PSA 92.51, QED 0.42
Compound (SMILES): Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1C
InChIKey: OWOAJQSVWWBCHY-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 326.42, ALogP 3.74, HBA 4, HBD 1, PSA 62.12, QED 0.93
Compound (SMILES): COC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C
InChIKey: HJMUJIKBSNQJPR-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 307.33, ALogP 1.48, HBA 8, HBD 0, PSA 75.47, QED 0.63
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1
InChIKey: ISUCMNZRBYNLLZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.59, ALogP 3.75, HBA 9, HBD 1, PSA 98.42, QED 0.34
Compound (SMILES): CCOC(=O)NNC(=O)C1CCC(C)CC1
InChIKey: XIRDGODJHNSCGD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 228.29, ALogP 1.59, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccco3)cn2)cc1
InChIKey: KFHUMWSFEAZNRI-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 336.39, ALogP 5.02, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): COc1ccc2nc(C(F)(F)C(F)(F)F)c(C#N)c(N)c2c1
InChIKey: UGFPVTSWPQNZMB-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 317.22, ALogP 3.35, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): CCc1ccn2cc(-c3cc(-c4ccccc4)no3)nc2c1
InChIKey: DBKOZDXYQZKMBC-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 659.77 nM (pChEMBL 6.179999828338623)
Descriptors: MW 289.34, ALogP 4.22, HBA 4, HBD 0, PSA 43.33, QED 0.57
Compound (SMILES): COC(=O)c1cc(NC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)cc(C(=O)OC)c1
InChIKey: YMQRHPYHLJVMNY-IBGZPJMESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 488.52, ALogP 1.66, HBA 8, HBD 1, PSA 136.15, QED 0.55
Compound (SMILES): C=C(C)C1COc2cc3oc(=O)ccc3cc2O1
InChIKey: DUECABXXAMFFBH-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 244.25, ALogP 2.51, HBA 4, HBD 0, PSA 48.67, QED 0.57
Compound (SMILES): Cc1cc(O)c2cc(Cl)ccc2n1
InChIKey: VGDMRXDQWBBKBW-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 193.63, ALogP 2.9, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccn3c(=O)c4cc(Cl)ccc4nc23)CC1
InChIKey: OIMPQEBZNCHYTJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.36, ALogP 4.43, HBA 5, HBD 0, PSA 57.92, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(F)ccc2F)no1
InChIKey: RQEIJGLJQPNYDS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.21, ALogP 2.91, HBA 3, HBD 2, PSA 67.16, QED 0.86
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)cnn1-c1ccccc1
InChIKey: FSVGBCMTHPXXHK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 473.53, ALogP 2.49, HBA 8, HBD 1, PSA 100.79, QED 0.53
Compound (SMILES): Cc1occc1C(=O)n1cnc2ccccc21
InChIKey: RNMFONOAMBWBCU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 226.24, ALogP 2.63, HBA 4, HBD 0, PSA 48.03, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)Cc2cn(C)c3ccccc23)c1
InChIKey: GKMOBJZGEKVHAB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 3.37, HBA 3, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccc(C)cc2)c(C)c1
InChIKey: COHLQKJOHVEKRQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.49, ALogP 4.88, HBA 5, HBD 1, PSA 79.73, QED 0.57
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: AUWQYGCFJQEDDS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.47, ALogP 1.46, HBA 8, HBD 0, PSA 97.36, QED 0.71
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: BXFKEHVHUYSJIC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.32, ALogP 1.93, HBA 6, HBD 1, PSA 107.13, QED 0.58
Compound (SMILES): CN(C)c1ccc(C(=O)C(O)c2ccccc2)cc1
InChIKey: SOLBSNQBVLAREX-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 255.32, ALogP 2.67, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): NC1=NC(=O)CC(C(=O)NCc2ccccc2)S1
InChIKey: LWKJZLHQETUZTO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.32, ALogP 0.65, HBA 4, HBD 2, PSA 84.55, QED 0.84
Compound (SMILES): CSc1nc2c(c(=O)n1C)SC(C)C2
InChIKey: POAHIWDJHBVLNV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.34, ALogP 1.54, HBA 5, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: BCYIZNGKOSTDOK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.56, ALogP 2.56, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C#N)c1C
InChIKey: AJXHHTZHLVYSLA-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 335.3, ALogP 2.47, HBA 8, HBD 1, PSA 135.47, QED 0.51
Compound (SMILES): CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: WFFRGYALKFTZMM-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 369.46, ALogP 1, HBA 4, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): O=C(CN1C(=O)C2CCc3[nH]c4ccccc4c3C2C1=O)N1CCCC1
InChIKey: BHMMXVLPFJSNJD-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 351.41, ALogP 1.81, HBA 3, HBD 1, PSA 73.48, QED 0.84
Compound (SMILES): Cc1ccn2cc(CC(=O)O)nc2c1
InChIKey: DWFKDSGSZDRUKL-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 190.2, ALogP 1.27, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): O=C1NC(=O)C(CC(=O)N(c2ccccc2)C2(C(=O)NC3CCCC3)CCCCC2)N1
InChIKey: GFIRRYBPZSBTPG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.52, ALogP 2.38, HBA 4, HBD 3, PSA 107.61, QED 0.61
Compound (SMILES): Cc1ccc(N[C@H](c2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: HUMXPASVXGPBQJ-OAQYLSRUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.43, ALogP 5.45, HBA 3, HBD 2, PSA 45.15, QED 0.52
Compound (SMILES): CCCc1ncc(C(O)c2cccc(OC)c2)n1C
InChIKey: DPYXTTMTEAYPOR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 260.34, ALogP 2.46, HBA 4, HBD 1, PSA 47.28, QED 0.9
Compound (SMILES): CCOC(=O)/C(C#N)=C1\SS/C(=C(/C#N)C(=O)OCC)S1
InChIKey: BJEFMLAPLDTDNB-OXAWKVHCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 2.71, HBA 9, HBD 0, PSA 100.18, QED 0.33
Compound (SMILES): COc1cc(C(=O)NC2CCN(Cc3nnnn3Cc3cccs3)CC2)cc(OC)c1OC
InChIKey: SVVRCNOVJMNANP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.57, ALogP 2.2, HBA 10, HBD 1, PSA 103.63, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)CCn1cnnn1
InChIKey: XQZAXFFSXCOITK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.29, ALogP 1.1, HBA 6, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): CC(=O)c1cc(F)c(N2CCOCC2)cc1C
InChIKey: QGQQHHNPPBEZLN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 237.27, ALogP 2.17, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)cc1
InChIKey: CZNTWLSHQPMHPV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.48, ALogP 3.25, HBA 6, HBD 1, PSA 94.47, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(SCc3ccc(Cl)cc3Cl)nc(N)nc2n1
InChIKey: DKPSMHAGCCPLMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 365.29, ALogP 4.82, HBA 5, HBD 1, PSA 64.69, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2cc(=O)c3ccccc3o2)CC1
InChIKey: JSJRNWPZPOOJTL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.54, ALogP 1.68, HBA 7, HBD 1, PSA 109.16, QED 0.56
Compound (SMILES): COC(=O)c1oc2ccc(Br)cc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: ZVHSHDWUCJSAFR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.29, ALogP 4, HBA 6, HBD 1, PSA 105.92, QED 0.42
Compound (SMILES): CC(C)c1cccc(OCCN2CCCC2)c1
InChIKey: PCVKRJVYGVSTKV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(N)cc1
InChIKey: KXRZBTAEDBELFD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): CCCCNC(=O)Nc1ccccc1CC
InChIKey: BWGBSJRTIMWQMM-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 220.32, ALogP 3.17, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Cl)cc1
InChIKey: ZCCMBQJRBBVELA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.66, ALogP 4.59, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=O)N=C2S1
InChIKey: RHZSUTIPCMMNRJ-NIIVYLOLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.86, ALogP 4.16, HBA 5, HBD 1, PSA 73.81, QED 0.81
Compound (SMILES): O=C(c1cncc(Br)c1)N1CCCc2ccccc21
InChIKey: BGJUBWQOROAVIK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.19, ALogP 3.44, HBA 2, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCCC1=CCCCC1
InChIKey: WKOFYTMIZGPULP-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 324.42, ALogP 3.32, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): Cc1ccc(Nc2nc3ccc(Cl)cc3n3cnnc23)cc1F
InChIKey: JUAXMETZBFTMNI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 327.75, ALogP 4.12, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): CCOc1ccc(CC(=O)Nc2nnc3n2CCS3)cc1
InChIKey: IFCRJUJELBSGAY-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.38, ALogP 1.96, HBA 6, HBD 1, PSA 69.04, QED 0.91
Compound (SMILES): Cn1c(Cl)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: DGBHLXYEPIJNFG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.19, ALogP 4.74, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NC(C)c4ccccc4)cc3nc2s1
InChIKey: HTTXJMJWIJYUAP-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 469.57, ALogP 5.1, HBA 7, HBD 2, PSA 88.39, QED 0.36
Compound (SMILES): CN(C(=S)NC(=O)c1ccc(F)cc1)C1CCCCC1
InChIKey: GXXWOFMECKIOCV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.4, ALogP 3.1, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccccc1
InChIKey: UJIFTMKGZMKICP-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 337.33, ALogP 5.2, HBA 4, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: NOXAGFBCQHLMOT-ZHACJKMWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 2.5, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): Cc1ccc(CN2C(=O)CCC2C(=O)NCc2ccc(F)cc2)cc1
InChIKey: JHKUFVHDYFRDTK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.4, ALogP 2.94, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccccc1Br
InChIKey: XQDYKZCZJDCREN-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 395.21, ALogP 1.63, HBA 5, HBD 2, PSA 97.64, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)N1Cc2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: OVICVWWKZCLQPQ-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 440.43, ALogP 3.88, HBA 7, HBD 0, PSA 116.05, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)cc1C
InChIKey: DEHKJODEEOAGMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 4.27, HBA 4, HBD 1, PSA 59.29, QED 0.6