lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)nc2N)cc1
InChIKey: ZWYOCOAJYVOAIB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 4.02, HBA 7, HBD 2, PSA 115.04, QED 0.39
Compound (SMILES): COc1ccc2c(Sc3ccccc3)c(C(=O)NCC(C)c3ccccc3)[nH]c2c1
InChIKey: FUXFOPRHWRKLOC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.55, ALogP 5.86, HBA 3, HBD 2, PSA 54.12, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3cccnc32)cc1C
InChIKey: UURVBXCESSRMOJ-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 432.46, ALogP 3, HBA 6, HBD 1, PSA 85.99, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3Cl)[nH]2)CC1
InChIKey: XPSPFBMFJCQPRC-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 408.91, ALogP 3.02, HBA 6, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): CC1CN(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c2cc(Cl)ccc2O1
InChIKey: CUHDZFMULYHXDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.98, ALogP 4.6, HBA 3, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): CCCCNC(=O)CSc1nnc(C)c2c(C)n(-c3ccccc3)nc12
InChIKey: YGRKLWGOHFWRET-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.49, ALogP 3.44, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CCOc1ccccc1CNC(=O)CN1C(=O)c2cccnc2Oc2ccc(C)cc21
InChIKey: CNUKBZNCGGHZMY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.47, ALogP 3.86, HBA 5, HBD 1, PSA 80.76, QED 0.66
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccc(N(C)C)cc3)ncn2)c1
InChIKey: FGYGYWRCAIZOAE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.42, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CN(C)c1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIKey: CVBDXZWFSWLCEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.42, ALogP 2.73, HBA 5, HBD 1, PSA 75.19, QED 0.79
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)NCc3ccc(Br)cc3)ccc2[nH]1
InChIKey: BIUXFNWJADOMGQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.26, ALogP 2.77, HBA 3, HBD 2, PSA 79.03, QED 0.72
Compound (SMILES): CC(C)c1cnc2c(c1SCC(=O)Nc1cccc(F)c1)c(=O)n(C)c(=O)n2C
InChIKey: UVPYQWNRYBLUNK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.48, ALogP 2.63, HBA 7, HBD 1, PSA 85.99, QED 0.65
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCc4ccc(OC)cc4OC)cc3o2)cc1
InChIKey: DKZFPAWIMBWLCZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.48, ALogP 4.37, HBA 6, HBD 1, PSA 82.82, QED 0.45
Compound (SMILES): O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O
InChIKey: FTEDXVNDVHYDQW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.44, ALogP 1.1, HBA 8, HBD 4, PSA 174.14, QED 0.27
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)cc(OC)c1
InChIKey: UJRSYGAGKOEWJA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.88, ALogP 4.51, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc2ccc3cccnc3c2[nH]1
InChIKey: VLDPVDOERCFERJ-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 331.38, ALogP 4.37, HBA 3, HBD 2, PSA 67.01, QED 0.58
Compound (SMILES): COC(=O)NC(c1cccs1)C(C(C)=O)C(=O)OC
InChIKey: GJSRJPDEIBVWFY-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.32, ALogP 1.52, HBA 6, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)CSc2nc(=O)[nH]c3c2CCCC3)c1
InChIKey: HETICIAZKVITPM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 345.42, ALogP 2.39, HBA 5, HBD 2, PSA 84.08, QED 0.64
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1nnc(Cc2ccc(F)cc2)o1
InChIKey: ARTKFZUWRBMQOX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.49, ALogP 2.74, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): C=C[C@@H]1C[N@@]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H]1C[N@@]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O
InChIKey: RONWGALEIBILOG-UMFZPAAKSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: RXKZSFOGFFQEPP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.56, ALogP 2.78, HBA 9, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1F
InChIKey: YMEJPBBMCUBCOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.5, ALogP 5.31, HBA 6, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC3CCCc4ccccc43)c2c1
InChIKey: QTOXZTTWEGOZBI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.46, ALogP 5.39, HBA 5, HBD 1, PSA 63.84, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2CC)cc1
InChIKey: KKNKXEBTAUHTMT-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.67, ALogP 4.26, HBA 7, HBD 2, PSA 98.14, QED 0.48
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc2c1C.Cl
InChIKey: VWMFJHZTXUWRNN-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 26687 nM (pChEMBL 4.570000171661377)
Descriptors: MW 542.77, ALogP 5.46, HBA 6, HBD 0, PSA 73.82, QED 0.36
Compound (SMILES): CCCCNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C
InChIKey: JZWDIZRUIFLDKD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 1.69, HBA 7, HBD 1, PSA 73.85, QED 0.69
Compound (SMILES): O=C(CSc1nc(-c2cccs2)nc2cc(=O)[nH]n12)Nc1ccccc1F
InChIKey: NNIOZCVUFRHUJC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 401.45, ALogP 3.02, HBA 7, HBD 2, PSA 92.15, QED 0.5
Compound (SMILES): CCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc(C)cc4)ccc32)cc1
InChIKey: SRAKRTHWYJJXGX-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 399.49, ALogP 4.97, HBA 4, HBD 1, PSA 56.15, QED 0.5
Compound (SMILES): CN1c2ccccc2-c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)ncc2S1(=O)=O
InChIKey: MXEOJRVCJZPFOB-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 480.49, ALogP 4.03, HBA 6, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): NCC[C@H](O)C(=O)N[C@H]1C[C@@H](N)[C@@H](O[C@H]2O[C@@H](CN)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]1O.O
InChIKey: DTSOZYYWEZJFSS-NLFFGOCUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccoc4)nc4ccccc34)c2c1
InChIKey: FGELOUNAQVPTSQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.44, ALogP 5.03, HBA 5, HBD 2, PSA 75.97, QED 0.43
Compound (SMILES): N#CCCn1c(=O)cnc2cnc(Oc3ccccc3)nc21
InChIKey: ZZHMRFHEKUXLHS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.29, ALogP 1.89, HBA 7, HBD 0, PSA 93.69, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: IFOWDUKXBPRLIK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.42, ALogP 2.84, HBA 6, HBD 2, PSA 94.09, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1
InChIKey: QBJSECCFGHEGBF-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 486.06, ALogP 5.91, HBA 3, HBD 1, PSA 37.27, QED 0.34
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: XFZJEEAOWLFHDH-LEZVGZISSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 578.53, ALogP 3, HBA 12, HBD 10, PSA 220.76, QED 0.16
Compound (SMILES): COc1ccccc1OCCn1c(C(C)Oc2ccccc2)nc2ccccc21
InChIKey: HEFSLCUPEJLWKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.47, ALogP 5.26, HBA 5, HBD 0, PSA 45.51, QED 0.41
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCN(c4cc(C)ccc4C)CC3)cc21
InChIKey: HIGAVOXJIBHDRE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.64, ALogP 5.79, HBA 4, HBD 1, PSA 55.89, QED 0.51
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: NHGKNFKPVPCJSE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.46, ALogP 4.57, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(C2CC(=O)N(Cc3ccc(F)cc3)c3c2c(C)nn3-c2nc(C)cc(C)n2)cc1
InChIKey: NHTPLQRHTNNVJN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.54, ALogP 5.1, HBA 5, HBD 0, PSA 63.91, QED 0.43
Compound (SMILES): O=C1CCN(CCc2ccccc2)CCN1CCOc1ccccc1
InChIKey: OTVJNAYKBFDTSF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.45, ALogP 2.84, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COC(=O)c1ccc(C2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: YJUSXTIHESTBMD-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 522.79, ALogP 6.03, HBA 4, HBD 1, PSA 75.29, QED 0.33
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21
InChIKey: LXVBWLDWIULTOY-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 451.89, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)CC1
InChIKey: SPWIVAGBOPEXBQ-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 518.71, ALogP 3.68, HBA 6, HBD 3, PSA 121.6, QED 0.56
Compound (SMILES): CCCCC1CN2CCc3c([nH]c4ccccc34)C2(C)C1.Cl
InChIKey: SMDGVEOULQEJCY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.43, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CCc1ccc(CN2CCc3nc(Nc4ccccc4)ncc3C2)cc1
InChIKey: IINSYWDIHGAJNH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.46, ALogP 4.34, HBA 4, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1.O=S(=O)(O)O
InChIKey: NROUWQGWCGIBLG-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  38040 nM (pChEMBL 4.420000076293945)
Descriptors: MW 346.45, ALogP 3.32, HBA 5, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2nn(C)c3c2CSc2ccc(C)cc2-3)cc1OC
InChIKey: MPAGSLFSGAVRRB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.48, ALogP 4.27, HBA 6, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)cc2OC)cc1
InChIKey: AXDVGYOZZNSGES-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.48, ALogP 3.58, HBA 8, HBD 4, PSA 142.58, QED 0.24
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: BVQIUZYUZNTLCG-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 443.83, ALogP 5.15, HBA 6, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): O=C(O)CCNc1nc(-c2ccccc2)c2cc(Br)ccc2n1
InChIKey: RDOHZEGBSDXWQZ-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 allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 372.22, ALogP 3.95, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.[Na+]
InChIKey: REACMANCWHKJSM-DWBVFMGKSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 532.56, ALogP -1.89, HBA 8, HBD 3, PSA 190.88, QED 0.2
Compound (SMILES): COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cccc(Cl)c3C)c2cc1OC
InChIKey: WJCXASZBRIAWRD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 491.98, ALogP 5.23, HBA 6, HBD 2, PSA 81.59, QED 0.35
Compound (SMILES): Cc1cccc(CS(=O)(=O)CC2Nc3ccc(C(=O)NCc4ccccc4)cc3NC2=O)c1
InChIKey: QNHXYVPNIOWREI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.56, ALogP 3.27, HBA 5, HBD 3, PSA 104.37, QED 0.5
Compound (SMILES): COc1ccccc1CCNC(=O)Cc1c(C)c2cc3c(C)coc3cc2oc1=O
InChIKey: NJQLQINFYHXXIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.45, ALogP 4.07, HBA 5, HBD 1, PSA 81.68, QED 0.49
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5cc4OC)ccc3o2)cc1
InChIKey: FUXGIQFVLNZAMY-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.48, ALogP 6.47, HBA 4, HBD 1, PSA 64.36, QED 0.35
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-MSOLQXFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C)cc3)nn2)cc1
InChIKey: SZVLMPHZESYLRQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.34, ALogP 3.31, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCOC)ccc2Sc2ccccc21
InChIKey: BCRGCFPKMSWQTJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.48, ALogP 4.45, HBA 4, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: WIFGICHQUNQPQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.43, ALogP 2.96, HBA 5, HBD 1, PSA 77.1, QED 0.79
Compound (SMILES): COCC(=O)N1CCC2(CCCN(C(=O)Nc3ccc(OC)cc3)C2)CC1
InChIKey: SEFRDWQPJISTDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.47, ALogP 2.58, HBA 4, HBD 1, PSA 71.11, QED 0.88
Compound (SMILES): CCC(=O)C1=C(c2ccccc2)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1
InChIKey: SIXGLBCJRBYYIS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 4.27, HBA 6, HBD 0, PSA 68.09, QED 0.64
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: RZOZLRUTNFSPGL-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.43, ALogP 1.67, HBA 6, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1
InChIKey: UUIYWPIRVFKBBM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 452.78, ALogP 4.26, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): Cc1cc(OC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)ccc1Cl
InChIKey: CTBQHUUCWRKJPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 371.78, ALogP 4.29, HBA 6, HBD 0, PSA 70.79, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)N2CCc3c(sc4c3CCCC4)C2c2ccc(F)cc2)c1
InChIKey: QSSJHSKFIAITKI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.58, ALogP 5.63, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: AYDZBUWYWCGNIT-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 386.41, ALogP 3.99, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cncnc2n1Cc1ccccc1
InChIKey: AOTLBNMXHMXFHJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.79, ALogP 3.56, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): COc1ccc(CCCOc2cc(CCn3ccnc3)ccc2OC)cc1.Cl
InChIKey: KBPZBOSJIZEELA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.46, ALogP 4.15, HBA 5, HBD 0, PSA 45.51, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc1
InChIKey: CBZNZBRVWIYNOU-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 477.54, ALogP 4.29, HBA 6, HBD 1, PSA 96.02, QED 0.39
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cncnc21
InChIKey: OMDWIOZOKLSURD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.37, ALogP 1.99, HBA 7, HBD 0, PSA 74.83, QED 0.57
Compound (SMILES): Cc1nnc(SCc2cc(=O)n3c(C)cccc3n2)s1
InChIKey: HUBPJEJEOSUZNT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.4, ALogP 2.46, HBA 7, HBD 0, PSA 60.15, QED 0.7
Compound (SMILES): COCCNC(=O)CSc1nc(-c2cc(OC)c(OC)c(OC)c2)[nH]c1-c1ccc(Cl)cc1
InChIKey: GDRLDZVEQASAST-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 492, ALogP 4.28, HBA 7, HBD 2, PSA 94.7, QED 0.31
Compound (SMILES): COc1cc(OC)c(NC(=O)C(C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)cc1Cl
InChIKey: IZAXRYGKVANTIP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.95, ALogP 4.58, HBA 7, HBD 1, PSA 87.38, QED 0.44
Compound (SMILES): COCCCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)[nH]c1-c1ccc(F)cc1
InChIKey: ASVMQOMCYLZSTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.54, ALogP 4.14, HBA 6, HBD 2, PSA 85.47, QED 0.33
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: VDOOYKMIUUVAOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.55, ALogP 4.43, HBA 5, HBD 0, PSA 53.74, QED 0.44
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: SBAUFXCXVOMIGM-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.47, ALogP 3.15, HBA 3, HBD 0, PSA 28.48, QED 0.86
Compound (SMILES): CC1CCCc2sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c3c21
InChIKey: BIKXNMJYYGYMPY-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 448.41, ALogP 5.45, HBA 6, HBD 1, PSA 68.87, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: GVBUNURHHMHLDC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 498.61, ALogP 5.1, HBA 7, HBD 1, PSA 88.44, QED 0.26
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nnc3ccc(-c4ccc(Cl)cc4)nn23)c1
InChIKey: NHPAFSFHYADRMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.91, ALogP 4.38, HBA 7, HBD 1, PSA 89.25, QED 0.36
Compound (SMILES): CC1=C(c2ccc(NN=C(C#N)C#N)cc2)NNC(=O)C1
InChIKey: SCRSURWTCRGXGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.29, ALogP 1.26, HBA 6, HBD 3, PSA 113.1, QED 0.57
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIKey: IZWAYYQJYIITGC-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.55, ALogP 4.76, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): CCCN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccc(C(C)C)cc1
InChIKey: RBVXQVXTTAFZKX-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 391.54, ALogP 6.49, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): Cc1cc(F)ccc1NC(=O)c1sc2nc(-c3cccs3)ccc2c1N
InChIKey: SYBFGWZAVXGHNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.47, ALogP 5.31, HBA 5, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): Cc1ccc(Nc2c(-c3ccccc3O)nc3cc(C)ccn23)cc1
InChIKey: ATKPIZQFBDDTBY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.4, ALogP 5.07, HBA 4, HBD 2, PSA 49.56, QED 0.55