lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)CCN(CCc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIKey: NLMSSDNUQFNYRY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.5, ALogP 3.98, HBA 4, HBD 0, PSA 42.31, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)CSC(=NC#N)NC(C)C
InChIKey: GUFGTTULDLSCJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.39, ALogP 2.2, HBA 5, HBD 2, PSA 86.51, QED 0.49
Compound (SMILES): O=C(NC(=S)Nc1nc2c(ccc3ccccc32)s1)c1cccs1
InChIKey: KDJZDSPTXVFGOF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.5, ALogP 4.64, HBA 5, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): O=C(c1ccccc1Cl)N(C(=O)c1ccccc1Cl)c1nccc(-c2cccs2)n1
InChIKey: MPYUVURHQPTNQB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 454.34, ALogP 6, HBA 5, HBD 0, PSA 63.16, QED 0.36
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: PFEYBICTBIVMCI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.48, ALogP 5.56, HBA 4, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(CC)n2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIKey: XWQGXJYWNKIZOT-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.54, ALogP 3.17, HBA 7, HBD 0, PSA 84.74, QED 0.62
Compound (SMILES): O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccco1
InChIKey: BHQHSHRTXIBEBJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.41, ALogP 3.45, HBA 4, HBD 1, PSA 74.91, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)c(OC)c1
InChIKey: RDNHIICAJFMQPZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): Cc1ccc(SCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: BNLVQOUVYIBSJC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.48, ALogP 2.84, HBA 5, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): COC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC(C)C)CC1
InChIKey: BQGSBXGPNMECGV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.47, ALogP 2.83, HBA 8, HBD 0, PSA 105.41, QED 0.67
Compound (SMILES): Cc1cccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)c1
InChIKey: ADNJZULYIZTTIO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.34, ALogP 5.05, HBA 5, HBD 1, PSA 90.7, QED 0.52
Compound (SMILES): CCCCN(C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)c1ccccc1
InChIKey: VBRJVULAKMINKQ-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 486.66, ALogP 4.61, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NN)o2)cc1
InChIKey: SYAWBGYEWOAARL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.29, ALogP 1.86, HBA 5, HBD 2, PSA 86.72, QED 0.48
Compound (SMILES): CC1CCCC(C)N1C(=O)c1cc2ncc(CCCl)cn2n1
InChIKey: KGRFGARPBAOETG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.82, ALogP 2.91, HBA 4, HBD 0, PSA 50.5, QED 0.82
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: IMFAUYGMHFMKIB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Automated electrophysiology assay of compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2558 (Automated patch clamp assay for KCNQ2 mutant W236L cell line with 936 test compounds, and 91 are found active.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.), 2287 (Confirmatory screen assay in duplicate for 1189 compounds identified through HTS, and 804 are found active.)]
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 437.93, ALogP 3.08, HBA 8, HBD 1, PSA 114.8, QED 0.59
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JPAMRJDRKAKLEK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.99, ALogP 2.63, HBA 7, HBD 0, PSA 99.85, QED 0.55
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: DMIXGFLEYCRSLX-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 435.51, ALogP 2.81, HBA 9, HBD 0, PSA 82.37, QED 0.48
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](ON=C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: MPLFVRVLIXNRPH-HMDCTGQHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 403.38, ALogP 0.48, HBA 11, HBD 0, PSA 136.02, QED 0.26
Compound (SMILES): OC[C@H](CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: WGBUYPUFZUPNQF-HNNXBMFYSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.39, ALogP 4.36, HBA 1, HBD 3, PSA 51.81, QED 0.5
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
InChIKey: WDZUMGCNHURJPL-QHCPKHFHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.18, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-MRXNPFEDSA-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: NKKMHFZVLPLVCV-IEBWSBKVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 363.42, ALogP 3.28, HBA 5, HBD 0, PSA 62.21, QED 0.84
Compound (SMILES): Cc1nnc(N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIKey: NFKYIONTPXGPAY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.99, ALogP 4.76, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): CCCN1C[C@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21.CS(=O)(=O)O
InChIKey: UWCVGPLTGZWHGS-NMMAEDQESA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): COc1ccccc1-c1nccc(NCc2cnc(C)cn2)n1
InChIKey: IZURBZZRCIOEHE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): O=C1C(Cl)=C(Sc2nnc3c4ccccc4c4ccccc4c3n2)C(=O)c2ccccc21
InChIKey: LTXPJUHAUKZMOA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.91, ALogP 5.95, HBA 6, HBD 0, PSA 72.81, QED 0.31
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1
InChIKey: RGRXIYYNSGCPGK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.28, ALogP 3.64, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: SIYWRTMUIWZFHI-QFIPXVFZSA-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 470.46, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CSc1c2c(nc3ccccc13)CCC2
InChIKey: GQHAYTRJSGOKRA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.37, ALogP 5.53, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C
InChIKey: DUHUCHOQIDJXAT-NWIHUDFTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C3CCCCN3C=C2C1=O
InChIKey: VWLCQFXKTKXEKR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.41, ALogP 2.82, HBA 5, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: JJOVQVWOTSPFDG-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 409.53, ALogP 5.33, HBA 2, HBD 1, PSA 39.34, QED 0.5
Compound (SMILES): CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: XFJUIIGKDFPAIO-CCEZHUSRSA-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 404.55, ALogP 4.94, HBA 4, HBD 1, PSA 45.47, QED 0.38
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: XYSZBQYDCSKVSM-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.37, ALogP 5.55, HBA 4, HBD 0, PSA 42.16, QED 0.46
Compound (SMILES): Cc1ccccc1-c1nccc(NCc2cccnc2)n1
InChIKey: WYYGAXPCWJWNCS-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc(C(=O)N(C)C)cc2)nc2ccccc12
InChIKey: CYNCKEPMUMXTOI-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.49, ALogP 4.62, HBA 5, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): COc1ccc(OCCCCn2c(C3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1
InChIKey: WNFFGBUZOPPRFI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490, ALogP 6.08, HBA 5, HBD 0, PSA 56.59, QED 0.27
Compound (SMILES): Cc1noc(C)c1-c1cncnc1N(C)Cc1ccco1
InChIKey: IVLZVEBIBSKNRA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.32, ALogP 2.98, HBA 6, HBD 0, PSA 68.19, QED 0.73
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: VNANCZJRYAGLQV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.44, ALogP 2.6, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): Cc1cnc(CNc2cc(-c3cccnc3)ncn2)cn1
InChIKey: MBRVATLOWDONGJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.32, ALogP 2.25, HBA 6, HBD 1, PSA 76.48, QED 0.79
Compound (SMILES): S[C@@H]1CCCN(Cc2ccccc2)C1
InChIKey: FAYCWBNEJGQOEO-GFCCVEGCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 207.34, ALogP 2.58, HBA 2, HBD 1, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccccc1-c1nc(N2CCOCC2)c2ccccc2n1
InChIKey: YVSYAPUGLZMMEX-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.38, ALogP 3.14, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): Cc1cccc(-n2c(C)nc3cc(C(=O)NCCC4=CCCCC4)ccc32)c1
InChIKey: UJIRGANHNQIQIU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.5, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: NZQAYJQFOLVXLH-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 377.84, ALogP 3.93, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1.Cl
InChIKey: KAEZLYMUWOJCHI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 9998 nM (pChEMBL 5)
Descriptors: MW 562.76, ALogP 5.26, HBA 6, HBD 0, PSA 73.82, QED 0.29
Compound (SMILES): FC(F)(F)C1=Nc2cccc3cccc(c23)N1
InChIKey: HVARHVMCZYYPQJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 236.2, ALogP 3.86, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: WWAXXLFCKFXHRE-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.77, ALogP 3.83, HBA 5, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): COc1cccc(-c2nccc(NCCc3c[nH]c4ccc(OC)cc34)n2)c1
InChIKey: FPFRMESVMCSVRP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)CN1CCCCc3nc(C)c(C)cc31)C2
InChIKey: ONWRSYTXRMDGJN-SNZJCPOJSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 491.72, ALogP 5.59, HBA 6, HBD 0, PSA 53.85, QED 0.34
Compound (SMILES): CNc1ncnc(Sc2nc(N)nc3[nH]cnc23)c1[N+](=O)[O-]
InChIKey: URIYRDCSAYRGKI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.31, ALogP 0.83, HBA 10, HBD 3, PSA 161.43, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)cc1
InChIKey: IVQBXLFDKBOALG-UKTHLTGXSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.3, ALogP 3.44, HBA 3, HBD 1, PSA 66.03, QED 0.68
Compound (SMILES): CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
InChIKey: BHELIUBJHYAEDK-OAIUPTLZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.54, ALogP -1.36, HBA 8, HBD 6, PSA 191.16, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)NC(C)c2c(-n3cccc3)sc(C)c2C)cc1OC
InChIKey: SWYRBTYBWCNBSP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.52, ALogP 5.06, HBA 5, HBD 2, PSA 64.52, QED 0.61
Compound (SMILES): CCc1nc(N)c(C#N)c(-c2ccco2)c1C
InChIKey: MUYKTJQTZWEPFP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.27, ALogP 2.67, HBA 4, HBD 1, PSA 75.84, QED 0.86
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: KIQSFUOATLEJCQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.35, ALogP 4.07, HBA 2, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC=C1[C@]3(C)CC[C@]4(C)CC[C@@](C)(C(=O)O)CC4[C@]3(C)CC[C@]12C
InChIKey: SAOOBRUHTPONGX-RTXGFNIYSA-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 536.71, ALogP 7.08, HBA 5, HBD 1, PSA 89.9, QED 0.25
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: XDPFLUWSBCKJLD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.39, ALogP 3.39, HBA 6, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): COc1ccccc1-c1cncnc1-n1ccnc1
InChIKey: VGBITZYUTVOJFE-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 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)oc2c1-c1nn(Cc3ccccc3Cl)cc1CC2
InChIKey: WKZLOCHEGJRJRP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.92, ALogP 3.54, HBA 5, HBD 1, PSA 63.3, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc(N)n3nc(-c4ccc(C)cc4)cc3n2)cc1
InChIKey: VGKDHOOUDAAVOG-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.39, ALogP 4.26, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): CCOC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIKey: SXSXIOBOHKRHOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.39, ALogP 3.33, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1
InChIKey: ZVYIJXLMBWCGHP-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 402.47, ALogP 3.31, HBA 7, HBD 1, PSA 90.7, QED 0.41
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-QPEQYQDCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): c1ccc(N2CC[C@@]3(CCCNC3)C2)cc1
InChIKey: ZHTNXMUZKLORBO-CQSZACIVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.33, ALogP 2.27, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): O=C(O)/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)s1
InChIKey: MOKFIOJEBACJGW-XFXZXTDPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 442.9, ALogP 3.72, HBA 6, HBD 1, PSA 117.82, QED 0.41
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1
InChIKey: GEIPUZITWXAULJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.5, ALogP 3.45, HBA 4, HBD 1, PSA 81.37, QED 0.83
Compound (SMILES): Cc1ccc2nc(N/N=C\c3cccc(C)n3)cc(C)c2c1
InChIKey: KDNFQYYVOLGCGG-ODLFYWEKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.37, ALogP 4, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O
InChIKey: HSMKTIKKPMTUQH-WBPXWQEISA-L
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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccccc4C#N)cc23)CC1
InChIKey: ZIGNDRSACJSEPX-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 329.41, ALogP 2.92, HBA 5, HBD 0, PSA 56.05, QED 0.72
Compound (SMILES): CCCc1ncc(C[n+]2ccccc2C)c(N)n1.Cl.[Cl-]
InChIKey: PJBQYZZKGNOKNJ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.33, ALogP 1.66, HBA 3, HBD 1, PSA 55.68, QED 0.83
Compound (SMILES): Cc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccc(C)cc3)c2=O)cc1
InChIKey: LSKDNVTXPWXIMP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 4.45, HBA 6, HBD 0, PSA 65.85, QED 0.46
Compound (SMILES): CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: MZDYABXXPZNUCT-NRFANRHFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.64, ALogP 4.47, HBA 5, HBD 2, PSA 80.81, QED 0.56
Compound (SMILES): COc1cccc(-c2nccc(NCc3cccc(C)c3)n2)c1
InChIKey: HLIARRUPFGIUQK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)cc21
InChIKey: ZXHVTXBTOBHRAR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.55, ALogP 4.92, HBA 4, HBD 1, PSA 55.89, QED 0.59
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1O)Cc1c(O)ccc2ccccc12
InChIKey: MDGLBXLWXXWTIJ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.16, ALogP 5.41, HBA 3, HBD 2, PSA 43.7, QED 0.56
Compound (SMILES): O=c1c(=O)n(-c2ccccc2)ccn1Cc1cccc(C(F)(F)F)c1
InChIKey: KJYPTVVRVKRYBS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.31, ALogP 3.07, HBA 4, HBD 0, PSA 44, QED 0.68
Compound (SMILES): CNc1ncnc2ccc(-c3cccc(OC)c3)cc12
InChIKey: CIAURIQGNQVISQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.32, ALogP 3.35, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
InChIKey: FNQQBFNIYODEMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.35, ALogP 0.36, HBA 4, HBD 1, PSA 94.3, QED 0.8
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)cc1OC
InChIKey: POXZVNNFOAVHQN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.6, ALogP 5.25, HBA 6, HBD 2, PSA 75.72, QED 0.28
Compound (SMILES): CC(CNC(=O)c1ccc2c(c1)nc1n2CCCCC1)c1ccccc1
InChIKey: QWFAKFIVXIPQQF-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 347.46, ALogP 4.3, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: SAVIVEDTEINZKI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.47, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccc3sccc3c21.[I-]
InChIKey: WXTVEUVKCYUVQQ-UHFFFAOYSA-M
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.6, ALogP 6.6, HBA 3, HBD 0, PSA 7.12, QED 0.36
Compound (SMILES): O=C(CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: WAQMHVNONNSMQL-ISLYRVAYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 571.58, ALogP 3.15, HBA 7, HBD 2, PSA 124.09, QED 0.31
Compound (SMILES): COc1ccccc1[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: HUGQWZZOCRYXFK-ISKFKSNPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 554.83, ALogP 5.47, HBA 6, HBD 0, PSA 71.44, QED 0.42
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)c1
InChIKey: UWIODJCXRFYBJO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 557.58, ALogP 5.23, HBA 8, HBD 3, PSA 115.74, QED 0.27
Compound (SMILES): C[C@@H](C(=O)N[C@@H](CO)Cc1ccccc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ACGNORVVGCXOJV-WDNBFFNVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 500.64, ALogP 5.04, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIKey: WIWGVSZPNFKUMZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method from Powderset3. (Class of assay: confirmatory) 
Measurement: EC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 442.5, ALogP 1.85, HBA 8, HBD 1, PSA 119.31, QED 0.62
Compound (SMILES): O=C(Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12)c1cc2ccccc2o1
InChIKey: BCIVCDQBZQWQBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.39, ALogP 5.82, HBA 4, HBD 2, PSA 84.48, QED 0.39
Compound (SMILES): COCCNc1oc(-c2ccc(COc3ccc(OC)cc3)o2)nc1C#N
InChIKey: DFBDIZOCEBVTJV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.38, ALogP 3.45, HBA 8, HBD 1, PSA 102.68, QED 0.57
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: BQQCPELXYAHXBZ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 425.58, ALogP 5.19, HBA 3, HBD 0, PSA 36.44, QED 0.58