lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(NC(=O)C(C)n2nc(-c3ccc(C)c(C)c3)ccc2=O)cc1Cl
InChIKey: SQZPNEFZIXQBIJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.92, ALogP 4.4, HBA 6, HBD 1, PSA 82.45, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc(OC)c(OC)cc1[N+](=O)[O-])N(C(C)=O)CC2
InChIKey: FGDLKWIUDQYJBW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.43, ALogP 3.12, HBA 7, HBD 0, PSA 100.37, QED 0.53
Compound (SMILES): CCOc1ccc(C(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: LXRSEFMZKGEYOH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 522.99, ALogP 5.54, HBA 7, HBD 2, PSA 99.14, QED 0.3
Compound (SMILES): COC(=O)[C@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1c(F)cccc1Cl
InChIKey: OMVZRZXKULSKQI-OXUXUCFPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.81, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIKey: IILCTJFGGLSTFW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.46, ALogP 4.1, HBA 6, HBD 1, PSA 84.15, QED 0.49
Compound (SMILES): C=CCc1ccccc1OCC(O)CN[C@]1(C)CCC[C@H](C(C)(C)NC(=O)CBr)C1
InChIKey: RTYBGDQNUBLFSW-XIJGOZNCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 481.48, ALogP 3.98, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): O=C(NNC(=O)c1cc(Cl)ccc1O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: PMFSFEUIBPCONL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 439.88, ALogP 1.14, HBA 6, HBD 3, PSA 125.04, QED 0.61
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OC)c3OC)n2)cc1
InChIKey: IGVGWCLHRZGTIV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.33, ALogP 3.43, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): CCc1ccc(-n2c(-c3ccccc3)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIKey: RFFGFDIOCZBNPO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.48, ALogP 3.21, HBA 7, HBD 0, PSA 66.23, QED 0.46
Compound (SMILES): Oc1c(C(c2ccc(Cl)cc2)N2CCC3(CC2)OCCO3)sc2nc(-c3ccco3)nn12
InChIKey: CWXPNZUAPOSWQM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.95, ALogP 4.34, HBA 9, HBD 1, PSA 85.26, QED 0.47
Compound (SMILES): COc1cc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2ccccc2O3)cc(OC)c1
InChIKey: HGTAWCINDAUUMF-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 499.59, ALogP 5.9, HBA 7, HBD 1, PSA 82.57, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N3CCCCC3)c2)cc1F
InChIKey: XBHAMRJXWBLMSP-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  3023.15 nM (pChEMBL 5.519999980926514)
Descriptors: MW 485.58, ALogP 4.48, HBA 5, HBD 2, PSA 91.65, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-UWVGGRQHSA-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 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)cc3)nnc2n1
InChIKey: WLRQWBQUONJPHP-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10325 nM (pChEMBL 4.989999771118164)
Descriptors: MW 390.45, ALogP 2.25, HBA 9, HBD 3, PSA 109.13, QED 0.5
Compound (SMILES): CC1CC2C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@]2(C)[C@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-WJUQOXAFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)cc1
InChIKey: UNDDBMAWHCIVNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.97, ALogP 5.11, HBA 5, HBD 1, PSA 85.24, QED 0.37
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1cccc(Cl)c1
InChIKey: SXEDVPPUFAUWDT-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 494.04, ALogP 6.27, HBA 5, HBD 1, PSA 62.3, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCn3cnc4onc(-c5ccc(F)cc5)c4c3=O)CC2)cc1
InChIKey: MLQCFWJUSHAWTL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 477.5, ALogP 2.94, HBA 8, HBD 0, PSA 93.7, QED 0.42
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2cc1OC
InChIKey: ZNTUNNSNDOERHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.51, ALogP 2.85, HBA 7, HBD 1, PSA 96.87, QED 0.51
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O
InChIKey: LTKVFMLMEYCWMK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Competitive inhibition of urokinase-type plasminogen activator
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): O=c1c2ccccc2nc2sc(Nc3cccc(Cl)c3)nn12
InChIKey: VERRDVKZMOHZJR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14500 nM (pChEMBL 4.839000225067139)
Descriptors: MW 328.78, ALogP 3.7, HBA 6, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: WGUAAICDVIOIQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.46, ALogP 3.81, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1ccc(-n2ccn(CC(=O)Nc3ccc(C)cc3C)c(=O)c2=O)cc1
InChIKey: URQGMJUIOXVMGI-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 379.42, ALogP 2.26, HBA 6, HBD 1, PSA 82.33, QED 0.69
Compound (SMILES): CCOc1ccc2oc(C(=O)Nc3cc(C)ccn3)c(C)c2c1
InChIKey: DZMGAPHNBJHSMI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.35, ALogP 4.1, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1cccc2cc(-c3nc4sc5c(c4c(=O)[nH]3)CCC(C(C)(C)C)C5)c(=O)oc12
InChIKey: FVFZVTRCAMTENA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.53, ALogP 4.92, HBA 6, HBD 1, PSA 85.19, QED 0.45
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: FFHFOLPQDRCDSM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.55, ALogP 2.62, HBA 7, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): Clc1ccc(CN2CCCN(Cc3ccc(Cl)cc3)C2c2cc3ccccc3c3ccccc23)cc1
InChIKey: ILRCCCMLZKMQGT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.5, ALogP 8.71, HBA 2, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)c1
InChIKey: CZVUUUKKWCZOGO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.46, ALogP 4.42, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)n(C)c2=O)cc1
InChIKey: UXBIUUFLGPIAOB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 442.43, ALogP 1.22, HBA 10, HBD 1, PSA 122.91, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1
InChIKey: LOVOQJYZAQDGKY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.36, ALogP 0.6, HBA 6, HBD 3, PSA 134.58, QED 0.53
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1
InChIKey: AMZBBZKIZYSTOS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.9, ALogP 5.12, HBA 6, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: ZPHJORCZYCTRAW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.41, ALogP 4.46, HBA 5, HBD 2, PSA 110.15, QED 0.37
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1
InChIKey: GACOHSHRTKBVSQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 617.75, ALogP 6.41, HBA 7, HBD 0, PSA 75.46, QED 0.18
Compound (SMILES): CCOc1ccc(C2=CC(c3cccc(Br)c3)n3c(nc4ccccc43)N2)cc1Cl
InChIKey: CPMQJWOTXGCZPA-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 480.79, ALogP 6.91, HBA 4, HBD 1, PSA 39.08, QED 0.34
Compound (SMILES): CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(OC)c1
InChIKey: SYXGQKHLXSLQJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 4.2, HBA 5, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)OCO2
InChIKey: ITAOOJWAJMEEOD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.49, ALogP 4.17, HBA 5, HBD 1, PSA 94.06, QED 0.37
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12
InChIKey: ONYVCLGSGYJOLG-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 437.93, ALogP 3.24, HBA 8, HBD 1, PSA 102.39, QED 0.5
Compound (SMILES): COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c([nH]c3ccccc32)c1=O
InChIKey: OXLVRCDCCANRES-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.95, ALogP 3.92, HBA 7, HBD 2, PSA 98.24, QED 0.3
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccccc1
InChIKey: ZGYRGRPALXURFX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.34, ALogP 3.31, HBA 4, HBD 2, PSA 72.52, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN(C(=O)N3CCOc4ccccc43)C2)cc1
InChIKey: QZKIEVZYQZAZQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.49, ALogP 3.04, HBA 4, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: UNHHHYYFRZBWKC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 568.57, ALogP 1.8, HBA 7, HBD 0, PSA 99.7, QED 0.54
Compound (SMILES): CC(NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2)c1ccccc1
InChIKey: YHSKKFUGJDDIMU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.96, ALogP 5.47, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CCCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIKey: VYVRKBCPKPMNCG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 452.51, ALogP 4.96, HBA 7, HBD 0, PSA 70.42, QED 0.29
Compound (SMILES): Clc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1Cl
InChIKey: MIKNQTKUGWCJQH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 331.25, ALogP 5.03, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: OXMGQYBCYJDEBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.96, ALogP 5.94, HBA 6, HBD 0, PSA 77.24, QED 0.24
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: VMJJOVWUTRAGAS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.87, ALogP 3.33, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): COc1ccc(C#Cc2c(C=O)n(C)c3ccccc23)cc1
InChIKey: FAVPAUUKKDGUDJ-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 289.33, ALogP 3.4, HBA 3, HBD 0, PSA 31.23, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1
InChIKey: WWXHNPFVIXYYEU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.54, ALogP 4.16, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1
InChIKey: DHLIXXMVTHHQKG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 427.45, ALogP 5.68, HBA 4, HBD 1, PSA 65.78, QED 0.53
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3c[nH]c4ccccc34)C2=O)cc1
InChIKey: REVCJKXWFYDMKV-GZTJUZNOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.38, ALogP 3.23, HBA 4, HBD 2, PSA 91.5, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Cn2c(SCC(=O)N(C)c3ccccc3)nc3ccccc32)cc1
InChIKey: OPYYZIATJIGHLR-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 445.54, ALogP 4.63, HBA 6, HBD 0, PSA 64.43, QED 0.31
Compound (SMILES): COc1cc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
InChIKey: DUJFBAAKSXBINP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 573.64, ALogP 5.65, HBA 8, HBD 0, PSA 96.67, QED 0.22
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC3CC3)C(=O)N2C1=O
InChIKey: YAGDBAZELPKHAT-VGWCWKRBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.42, ALogP 0.96, HBA 5, HBD 1, PSA 103.86, QED 0.58
Compound (SMILES): O=C(CC1C(=O)OCCN1Cc1ccccc1)Nc1cccc(Cl)c1
InChIKey: NSHVXXAPIQADHQ-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 358.82, ALogP 3.1, HBA 4, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)cc1
InChIKey: WIGTUNVFZVKBHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.48, ALogP 4.37, HBA 5, HBD 1, PSA 81.68, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CC(O)c2c(C)[nH]c3ccccc23)CC1
InChIKey: GSACFOBMCUZWBH-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 365.48, ALogP 3.34, HBA 4, HBD 2, PSA 51.73, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccccc4)CC3)c3n2CCCCC3)cc1
InChIKey: XHYMOZSLECTHEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.55, ALogP 4.55, HBA 4, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): O=C(Nc1ccc2nc(SCCOc3ccccc3Cl)sc2c1)c1cccs1
InChIKey: QQOUGIUUEPIZCK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.01, ALogP 6.43, HBA 6, HBD 1, PSA 51.22, QED 0.26
Compound (SMILES): O=c1oc2ccccc2c(N2CCN(c3ccccc3F)CC2)c1CN1CCCC1
InChIKey: INPFTWOXVGYHEI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.49, ALogP 3.85, HBA 5, HBD 0, PSA 39.93, QED 0.61
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)C=C[C@@H]1OC(C)=O
InChIKey: FXXNVXVAEKLNDS-GOGAFMJSSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 484.55, ALogP 4.54, HBA 9, HBD 0, PSA 109.45, QED 0.22
Compound (SMILES): COc1cc(-c2noc(-c3ccc(N(C)C)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: OVGDAEHQLCSRDI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.39, ALogP 3.4, HBA 9, HBD 0, PSA 112.99, QED 0.43
Compound (SMILES): CCOc1ccc(-c2csc(/C(C#N)=C/c3ccc(Br)cc3)n2)cc1
InChIKey: UNJMTCSJIVQKKH-LFIBNONCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.32, ALogP 6.04, HBA 4, HBD 0, PSA 45.91, QED 0.48
Compound (SMILES): Cc1ccc(Nc2ncnc3c2nc2n3CCCC2)c(Br)c1
InChIKey: RDJBWDZFIWJOPZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.24, ALogP 3.98, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): Cc1ccccc1NC(=O)c1cc2c(-c3ccccc3)nn(-c3ccccc3)c2s1
InChIKey: LAZHJUUXBSYESZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.51, ALogP 6.31, HBA 4, HBD 1, PSA 46.92, QED 0.38
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: NWVZJHOKIFNEJM-VZIPXYSDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 829.05, ALogP 1.07, HBA 10, HBD 10, PSA 284.17, QED 0.07
Compound (SMILES): CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCNCC1
InChIKey: OYNKLJWZPHDEGJ-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 420, ALogP 4.68, HBA 4, HBD 2, PSA 62.72, QED 0.54
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@@H]12
InChIKey: XTFCPJCDRMETEW-VRJUZWBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 502.57, ALogP 3.52, HBA 7, HBD 2, PSA 108.66, QED 0.26
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N
InChIKey: WYPLMHXWHDZIQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.47, ALogP 2.05, HBA 7, HBD 3, PSA 114.93, QED 0.58
Compound (SMILES): CCc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccsc1C(=O)OC
InChIKey: FBEQCKUMEDRLJK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.56, ALogP 3.93, HBA 6, HBD 1, PSA 92.78, QED 0.52
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.O.O
InChIKey: SRRPEXWCHWWJOC-MZGRFTCRSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3CCOCC3)n2)cc1
InChIKey: DUHNHTWOZHQHFN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.52, ALogP 3.99, HBA 9, HBD 2, PSA 93.66, QED 0.52
Compound (SMILES): CC1CN(C(=O)CCC(=O)NCc2ccccc2)c2cc(Cl)ccc2O1
InChIKey: SRUHLAUCYSWRSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.85, ALogP 3.55, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2nc(CCc3ccccc3)oc2c1
InChIKey: NDXBOHHOVACSNB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 486.59, ALogP 4.69, HBA 5, HBD 1, PSA 61.61, QED 0.35
Compound (SMILES): COc1cc(NC(=O)NCC2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC
InChIKey: VZAHLDHTYKUMKV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  46900 nM (pChEMBL 4.328999996185303)
Descriptors: MW 447.96, ALogP 4.4, HBA 5, HBD 2, PSA 72.06, QED 0.63
Compound (SMILES): CN(C(=O)c1ccncc1)c1ccccc1
InChIKey: IFYISVHCTQWKJB-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 212.25, ALogP 2.36, HBA 2, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): Cc1cccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1
InChIKey: JMHJUJVEHJETMD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 409.51, ALogP 3.36, HBA 4, HBD 0, PSA 62.62, QED 0.66
Compound (SMILES): COc1cc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccs2)cc(OC)c1
InChIKey: QRLUTRSBPYHABD-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 446.55, ALogP 3.29, HBA 6, HBD 2, PSA 93.73, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: UKQIHWSFYLMLOF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.34, ALogP 4.59, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.N=C(N)SC(c1ccccc1)c1ccccc1
InChIKey: FMZUXYWDHIAQGT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.35, ALogP 3.4, HBA 2, HBD 2, PSA 49.87, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Cn2ccn(-c3ccc(C)c(C)c3)c(=O)c2=O)cc1Cl
InChIKey: ZWDHGBBQZLAKGO-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 413.86, ALogP 2.92, HBA 6, HBD 1, PSA 82.33, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cnc(N3CCOCC3)c3ccccc23)CC1
InChIKey: UPBSPOIPBBRZET-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.97, ALogP 4, HBA 5, HBD 0, PSA 48.91, QED 0.6
Compound (SMILES): COc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3n(CC(=O)Nc3cccc(F)c3)c2=O)cc1
InChIKey: HPWHYZCJTNQKII-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.59, ALogP 4.18, HBA 7, HBD 2, PSA 111.43, QED 0.29
Compound (SMILES): C[C@@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: SHIBSTMRCDJXLN-GVILULPJSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.52, ALogP 2.58, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCCCOC)c2=O)CCCCC4)cc1
InChIKey: WEQLHNMFHFTSMS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 485.61, ALogP 3.03, HBA 8, HBD 1, PSA 91.56, QED 0.37