lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(N2CCN(C3=C(c4ccccc4)C(=O)c4ccccc43)CC2)c1
InChIKey: GPWAFIHUZYDQJD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.52, ALogP 5.19, HBA 3, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: LDOVLPBICSRSNW-RXVVDRJESA-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 520.59, ALogP 2.95, HBA 7, HBD 3, PSA 139.48, QED 0.35
Compound (SMILES): COC(=O)C1=C2N(Cc3ccccc3)C(C)=C(C(=O)OC)C(c3ccccc3)N2C(=O)[C@](O)(C(=O)OC)C1
InChIKey: NPRVYLZICMVLLI-WNWQKLGWSA-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 520.54, ALogP 2.21, HBA 9, HBD 1, PSA 122.68, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2csnn2)cc1
InChIKey: QAEFNHCDQPLALQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.31, ALogP 1.97, HBA 6, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(-c2ccccc2)cc1
InChIKey: WCVMKDUZFGWJAF-SFTDATJTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.36, ALogP 4.68, HBA 2, HBD 0, PSA 29.6, QED 0.52
Compound (SMILES): COc1ccccc1Nc1c2c(nc3ccc(NC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)cc13)CCCC2
InChIKey: MNXWLXBKOICXIQ-DTQAZKPQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 539.63, ALogP 6.54, HBA 7, HBD 2, PSA 90.94, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccn4C)CC3)C2)cc1
InChIKey: LGLRAOKQHJHTLE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.52, ALogP 3.58, HBA 4, HBD 1, PSA 66.81, QED 0.84
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccc(F)c3)nc3cncnc32)cc1
InChIKey: SJICLTOLSUZNEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 348.34, ALogP 2.99, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: KBJVKTYARRSLTL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.45, ALogP 4.21, HBA 5, HBD 1, PSA 84.67, QED 0.51
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(CCOCCO)c3nc12
InChIKey: YNPDATLHALOKMJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.5, ALogP 1.38, HBA 8, HBD 3, PSA 121.71, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(c4cccc(-c5ccccc5)c4)C3)CC2)cc1
InChIKey: ZLUDUZWBSCZSID-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.59, ALogP 5.89, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(CCc4ccccc4)c3n2)cc1
InChIKey: IEWSXZQTMAUBDI-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.43, ALogP 3.54, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Fc1ccc(-c2cn3cc(Cc4ccccc4Cl)sc3n2)cc1
InChIKey: DYPFLSBYPGNVNX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.83, ALogP 5.45, HBA 3, HBD 0, PSA 17.3, QED 0.48
Compound (SMILES): CN(C)c1ccc(-c2nccc(Nc3ccc(F)cc3)n2)cc1
InChIKey: VRWDQEIYWBOSJP-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.36, ALogP 4.09, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(C)cc2)CC1
InChIKey: AQYMZJOADURYRZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.49, ALogP 3.46, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: LLUGLKBKELOIPJ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.83, ALogP 4.7, HBA 5, HBD 2, PSA 80.55, QED 0.53
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N(C)C)c3c2)cc1
InChIKey: MAFUZRBDQMGEQO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.4, ALogP 3.06, HBA 4, HBD 0, PSA 49.33, QED 0.74
Compound (SMILES): COc1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: PXEQETKDPWOHHK-UHFFFAOYSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 291.35, ALogP 3.88, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1ccc2c(Sc3ccccc3)c(C(=O)NCCN(C)C)[nH]c2c1
InChIKey: KKJSNDDNPDRZIB-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 369.49, ALogP 3.62, HBA 4, HBD 2, PSA 57.36, QED 0.67
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)cc1
InChIKey: QTJKKPLBDJTILD-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 2.74, HBA 6, HBD 1, PSA 70.59, QED 0.68
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: FZSOTQAVRWGMRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.37, ALogP 0.8, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccccc2OC)ncn1
InChIKey: AQDSTXKYBIOUSE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): CCC(C)NC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1
InChIKey: HZUFRYXMRCHXNI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 443.57, ALogP 2.95, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): Cc1noc(C)c1-c1cncnc1NCCN1CCOCC1
InChIKey: JDKUKEQVSGBEOV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.37, ALogP 1.49, HBA 7, HBD 1, PSA 76.31, QED 0.9
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@]21C
InChIKey: POZRVZJJTULAOH-HNJSAKBSSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: YGYBXXDHJQONLC-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.46, ALogP 5.03, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CCc1nn(CCCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(=O)c2cc3occc3n12
InChIKey: LZFPCIBYCSRSTJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.98, ALogP 3.9, HBA 7, HBD 0, PSA 75.99, QED 0.42
Compound (SMILES): COC1C=CC23c4cc5c(cc4CN(CC2O)C3C1)OCO5
InChIKey: YGPRSGKVLATIHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 301.34, ALogP 1.19, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cccc(F)c3)C2)C1
InChIKey: FVYBNRBRHFNZIG-QHCPKHFHSA-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 382.48, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-WQDFSMHNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: IHMZJJALBZMYKD-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 1.11, HBA 7, HBD 1, PSA 81.93, QED 0.91
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: GLAHXHOPMUSOOO-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.41, ALogP 3.16, HBA 8, HBD 0, PSA 102.92, QED 0.49
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: LTXGBLVNRQJCGS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.47, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
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)C3[C@H](O)C12.Cl
InChIKey: WNPLITIXMFABAF-WOYDFFIASA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): NC(N)=NOCC[C@H](N)C(=O)O.O=S(=O)(O)O
InChIKey: MVIPJKVMOKFIEV-DFWYDOINSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 176.18, ALogP -2.01, HBA 4, HBD 4, PSA 136.95, QED 0.17
Compound (SMILES): Fc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2cccc(Cl)c2Cl)cc1.[Cl-]
InChIKey: YWXJLZUAMPEMGH-UHFFFAOYSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 417.32, ALogP 6.28, HBA 3, HBD 1, PSA 28.8, QED 0.4
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: UQAAFGKMBIHHCS-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  43940 nM (pChEMBL 4.35699987411499)
Descriptors: MW 282.3, ALogP 3.16, HBA 4, HBD 3, PSA 78.37, QED 0.69
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1
InChIKey: ATIMKFRJVANGTP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.47, ALogP 5.81, HBA 4, HBD 1, PSA 68.54, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)N2CC3CCCN3c3ccccc32)cc1C
InChIKey: GFQLOTNHACUFDO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.42, ALogP 4.32, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O
InChIKey: SQRHWILAHYCGHJ-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 509.03, ALogP 5.52, HBA 4, HBD 1, PSA 83.55, QED 0.32
Compound (SMILES): CCCC[C@H](CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC[C@@H](CC)CCCC
InChIKey: LFVVNPBBFUSSHL-VXKWHMMOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): COc1cccc(-c2nc(SCc3ccc(C)cc3)n3[nH]c(=O)cc3n2)c1
InChIKey: YZWXBLFIFCQXTM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.46, ALogP 3.69, HBA 6, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccccc12
InChIKey: GBDSDSSPYNQXEN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.45, ALogP 4.18, HBA 6, HBD 2, PSA 122.91, QED 0.45
Compound (SMILES): COc1cc(O)ccc1-c1nc2ccc(Br)cn2c1Nc1ccccc1C
InChIKey: SSJJQZJGZDYINO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.3, ALogP 5.53, HBA 5, HBD 2, PSA 58.79, QED 0.45
Compound (SMILES): COc1ccccc1-c1nc(NCCNC(C)=O)c2ccccc2n1
InChIKey: CWSSXUOGGOYPHI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(N/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)OCc1ccccc1
InChIKey: SQASUMDIRUSLRF-OBKUKQBPSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 569.61, ALogP 4.02, HBA 8, HBD 3, PSA 137.76, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccccc3)c(-c3ccc(F)cc3)[nH]2)cc1OC
InChIKey: GYJJUBVUEBESIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.53, ALogP 5.63, HBA 5, HBD 2, PSA 76.24, QED 0.33
Compound (SMILES): COCCn1c(=O)cnc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: BXGMZLQORCMYJB-UHFFFAOYSA-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 332.75, ALogP 2.28, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4ccc(C(C)C)cc4)cc3c2=O)cc1
InChIKey: OXQQFTFCVSDWJM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 489.6, ALogP 4.69, HBA 4, HBD 3, PSA 108.13, QED 0.35
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(F)cc2)ns1
InChIKey: AYOBOQUKCYWEOV-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 361.37, ALogP 3.89, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Cc1cc2c(cc1C)NC(CC(=O)Nc1cccc(Cl)c1)C(=O)N2
InChIKey: SSWCOFASPRFALU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.81, ALogP 3.72, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1-n1ccnc1
InChIKey: FRGHEIAXPCGZAL-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.25, ALogP 3.35, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\C(Cl)=C\c2ccccc2)SC1=S
InChIKey: MCHHFMHMHNSGHH-TVRQEHKRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.88, ALogP 3.88, HBA 4, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NC3CCNCC3)c3ccccc3n2)cc1
InChIKey: WUWPYCMVMNTIOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.48, ALogP 3.16, HBA 5, HBD 2, PSA 70.15, QED 0.73
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: DIHZRGDOROQHOP-FQEVSTJZSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.42, ALogP 3.57, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2ccccc2)[nH]1
InChIKey: OZRXEONHFYXJAG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.46, ALogP 3.35, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: DKVNAGXTJUWVGQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.44, ALogP 3.3, HBA 8, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCC(C)CC3)nn2)c1
InChIKey: PWMNHSSVAAGYDZ-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 456.54, ALogP 4.33, HBA 6, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccccc1
InChIKey: WPHNNNSMXMVSEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.35, ALogP 1.34, HBA 4, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): C#CCOc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1
InChIKey: NMDGJMYTCMZYQI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.44, ALogP 3.07, HBA 6, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c3ccccc23)c1
InChIKey: NCDRDMGKGWJWHJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.92, ALogP 6.21, HBA 5, HBD 2, PSA 72.48, QED 0.37
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: KNDKDQRQDKHBKV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.57, ALogP 5.21, HBA 3, HBD 0, PSA 28.48, QED 0.59
Compound (SMILES): Cc1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: NBYOHLXUIGJCAC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.36, ALogP 4.18, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(=O)[C@@H]1[C@H]2[C@H](C(=O)[C@H]3OC[C@@H]2O3)[C@H]2C=Cc3ccccc3N21
InChIKey: JMYRQFURESEJJS-SVMIPSPUSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 1.42, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CNc1nc(-c2cccc(C#N)c2)nc2ccccc12
InChIKey: GKKXDQMITYOQAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.21, HBA 4, HBD 1, PSA 61.6, QED 0.77
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: QHKSTJMBLGQERY-LJQANCHMSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.91, ALogP 4.49, HBA 8, HBD 0, PSA 88.36, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2F)cc1
InChIKey: NKYZUKHGGRXDQP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.54, ALogP 4.72, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: RDJMEUYFOHYYET-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 580.15, ALogP 5.72, HBA 5, HBD 1, PSA 86.79, QED 0.35
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N(C)C)nc32)c1
InChIKey: JXCOICYQIJLGIS-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 415.5, ALogP 3.09, HBA 7, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): CCc1nnc(SC(CC)C(=O)NCCOC)c2cc3occc3n12
InChIKey: MSYQZQOETYQSKO-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 362.46, ALogP 2.67, HBA 7, HBD 1, PSA 81.66, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: JPJOJIPNBUUWJQ-UHFFFAOYSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.52, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3C)cc12
InChIKey: SFYSYDNYJCSCTC-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.32, ALogP 3.65, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): c1csc(CN2CCCC3(CCNCC3)C2)n1
InChIKey: YFAXXUQQUXYGEV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.4, ALogP 2.11, HBA 4, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: JUBNVWGVNWIXMB-IRXDYDNUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.31, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1F
InChIKey: KHEHJDIHTJIXGC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 478.55, ALogP 4.47, HBA 4, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): CC(C)C1=CC2=CCC3[C@@](C)(CCC[C@@]3(C)C(=O)O)C2CC1
InChIKey: RSWGJHLUYNHPMX-ZYKFHVCXSA-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 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): N=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H]12
InChIKey: BBDAGFIXKZCXAH-ZAKLUEHWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.2, ALogP -1.63, HBA 7, HBD 3, PSA 100.59, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIKey: NQOIAKDNIRQVHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.4, ALogP 4.79, HBA 3, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: MWORENZCEPQGMT-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.52, ALogP 2.61, HBA 9, HBD 0, PSA 85.61, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)c1c(NCc2ccc(OC)c(OC)c2OC)sc2c1CCCC2
InChIKey: ITQSBAOALCHXHR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.6, ALogP 5.53, HBA 7, HBD 2, PSA 78.05, QED 0.42
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
InChIKey: KBVJXWNTEXFPTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.43, ALogP 2.39, HBA 7, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)c1
InChIKey: KAYPYRGLYHVOCP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 4.05, HBA 6, HBD 2, PSA 92.18, QED 0.64
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: DSCPSYDRRKGPJO-VPGOSRHUSA-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 441.62, ALogP 7.93, HBA 2, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(CCC#N)c2n1
InChIKey: KMMKFYBNXGYVHA-UHFFFAOYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.38, ALogP 2.27, HBA 8, HBD 0, PSA 98.62, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(NC(=O)c4ccc(C)cc4)ccc3[nH]2)c1
InChIKey: HYCDIEDUZPCCNW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.44, ALogP 4.76, HBA 3, HBD 2, PSA 71.19, QED 0.53
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
InChIKey: LUZRJRNZXALNLM-WHVWHDPISA-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 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1csnn1)CC2
InChIKey: DJVWPUSRYBZQQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.52, ALogP 3.07, HBA 6, HBD 0, PSA 58.56, QED 0.81
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)c1c(O)cc(O)cc1O
InChIKey: POUZLUJYBWGJJO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.69, ALogP 2.88, HBA 4, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): NCCC[C@@H](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[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: XHQCNFWOJDMIMV-UNFHNMBFSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 803.96, ALogP -2.56, HBA 12, HBD 12, PSA 316.43, QED 0.05
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: JTQZMEBREINHDO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.98, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(N3CCOCC3)nc21
InChIKey: IBDIMKNKZNFYQB-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.34, ALogP -0.02, HBA 8, HBD 0, PSA 82.37, QED 0.78
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: MAGGFPIEEBSEFU-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 390.83, ALogP 4.63, HBA 6, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): Cn1c2ccccc2c(=O)c2ccc(C#Cc3ccccn3)cc21
InChIKey: MRTMIRAOGXBYNB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation of compounds that inhibit VHR1 in Fluorescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878]
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 310.36, ALogP 3.49, HBA 3, HBD 0, PSA 34.89, QED 0.37