lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(-c2ccccc2OC)nc2ccccc12
InChIKey: ABOZLLKCFJXVMC-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 265.32, ALogP 3.35, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2s1
InChIKey: MOAHNFMKXUZGRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.95, ALogP 4.54, HBA 8, HBD 1, PSA 102.66, QED 0.4
Compound (SMILES): CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(C)cc2)sc2c1CCCCC2
InChIKey: OHZLBSNQPPMYJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.57, ALogP 3.91, HBA 6, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1OC
InChIKey: DGFAATACAXDBFQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.53, HBA 7, HBD 1, PSA 96.44, QED 0.73
Compound (SMILES): CCc1ccccc1NC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: RMOHSKMIMGDHGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.55, ALogP 5.1, HBA 5, HBD 1, PSA 51.85, QED 0.43
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(S(C)(=O)=O)ccc4Cl)CC3)c2c1C
InChIKey: LXWGRTJIZBKHFP-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 479.03, ALogP 4.22, HBA 7, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(C3CC3)c2=O)cc1
InChIKey: PIJNQHAAIULLNA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.34, ALogP 2.21, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1c(/C=C/c2ccccc2Cl)nc2ccccc21
InChIKey: FQMQFNDENOLSBA-OUKQBFOZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.33, ALogP 5.75, HBA 4, HBD 0, PSA 51.96, QED 0.42
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: RVMGRQHLAGWAHX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.45, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1
InChIKey: GUGBYEBZOKSXAX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.47, ALogP 3.6, HBA 5, HBD 2, PSA 98.64, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1
InChIKey: LIRQEBOXUUPWJJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 433.48, ALogP 5.74, HBA 5, HBD 1, PSA 65.78, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCC(C)C)cc1
InChIKey: DPDNIUCKXHBCLF-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 337.42, ALogP 4.15, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)N=C1O[C@H](c3ccc([C@H]4OC5=Nc6cc([N+](=O)[O-])ccc6NC5=C4O)cc3)C(O)=C1N2
InChIKey: IBFSQXGZNDUXCP-DNQXCXABSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 540.45, ALogP 5.5, HBA 12, HBD 4, PSA 193.98, QED 0.24
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCCC4)cn3C)CC2)cc1
InChIKey: SIGLWGQLKFSLFT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.61, ALogP 2.75, HBA 6, HBD 0, PSA 82.93, QED 0.63
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(Cl)cc3)nc3cnccn23)cc1OC
InChIKey: ZBYVQFXEJHHJFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.84, ALogP 4.81, HBA 6, HBD 1, PSA 60.68, QED 0.54
Compound (SMILES): Clc1cccc(Cl)c1/C=C/c1cc[nH]n1
InChIKey: WTLCERBYPIMJNW-SNAWJCMRSA-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 239.11, ALogP 3.89, HBA 1, HBD 1, PSA 28.68, QED 0.85
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1
InChIKey: QOWFNZNDIAKQKO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.48, ALogP 3.29, HBA 5, HBD 0, PSA 73.37, QED 0.82
Compound (SMILES): CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CCl)O1
InChIKey: MUQNGPZZQDCDFT-RSYBUCNYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.97, ALogP 3.89, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CN1CCN(c2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)CC1
InChIKey: QQGISTDLURCIFU-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 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3c4c(nc5ccccc35)C(=O)N(C3CCCCC3)C4)CC2)c1
InChIKey: VUNKDWINDJHQPB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.63, ALogP 5.1, HBA 4, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: GXHDQWHSDNSNBP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 486.62, ALogP 4.34, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): CC(C)CN1CCC2(CC1)CCN(S(C)(=O)=O)CC2
InChIKey: BJGSXZKFMJXJLW-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.46, ALogP 1.78, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O
InChIKey: LBFNWTYTXWGKLG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.37, ALogP 1.82, HBA 5, HBD 0, PSA 79.69, QED 0.45
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2c(C)noc2C)n1
InChIKey: OZUUSWCXRCQDCO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 3.37, HBA 6, HBD 1, PSA 73.07, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: TWEGSPCKMWYBRO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 445.48, ALogP 2.7, HBA 9, HBD 0, PSA 91.6, QED 0.46
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cccc(OC)c2o1
InChIKey: ZLUNDKGGMHFJPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3cccc(Cl)c3)cc12
InChIKey: YXBXTXNKIGNUDW-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 349.82, ALogP 5.18, HBA 4, HBD 0, PSA 42.16, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)Cn2ccn(-c3ccc(OC)cc3)c(=O)c2=O)cc1
InChIKey: TZQJUMDZMYTSMS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.42, ALogP 2.21, HBA 6, HBD 1, PSA 82.33, QED 0.67
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)c(C)c1
InChIKey: UHKAPYLHNFWITJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.51, ALogP 4.28, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@@H](O)COc1cccc2[nH]c(C#N)cc12
InChIKey: QXIUMMLTJVHILT-GFCCVEGCSA-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 287.36, ALogP 2.17, HBA 4, HBD 3, PSA 81.07, QED 0.79
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)Nc1cccc(C)c1C)n(C)c(=O)c(=O)n2C
InChIKey: YLSOQCKZWXDSAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.46, ALogP 1.96, HBA 6, HBD 1, PSA 90.17, QED 0.7
Compound (SMILES): CCCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1
InChIKey: BIRXHVFGGCKANJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.43, ALogP 4.64, HBA 4, HBD 1, PSA 56.4, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)N1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: NTKPHLJOZGKMID-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.43, ALogP 5.49, HBA 2, HBD 1, PSA 52.65, QED 0.57
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccc(OC)cc3OC)n2)c1
InChIKey: RULIAUGJMVIUMH-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 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COc1cccc2c1Oc1ncccc1N(c1ccc(C(=O)NCc3ccccc3Cl)s1)C2
InChIKey: GPTVMNHXBMCBOT-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 477.97, ALogP 6.18, HBA 6, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc3ccccc3n2)nc2ccccc12
InChIKey: LIPAGYDXXKYYKU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 300.32, ALogP 4.15, HBA 3, HBD 1, PSA 63.08, QED 0.6
Compound (SMILES): CCc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1
InChIKey: KJRGTDHYKKQBTD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.91, ALogP 3.45, HBA 7, HBD 0, PSA 65.06, QED 0.47
Compound (SMILES): O=C(CSc1nc2ncccc2o1)Nc1cccc(C(F)(F)F)c1
InChIKey: AUBHYNHRTXTVGV-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 353.33, ALogP 3.97, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: NKSIIBVZVVVQGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 623.7, ALogP 6.48, HBA 7, HBD 2, PSA 86.8, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIKey: QULLSUSJKYRCIQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.03, ALogP 5.89, HBA 4, HBD 2, PSA 88.26, QED 0.23
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: CVWGTWIZOZMVRC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.33, ALogP 3.56, HBA 3, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: KFEGGEZCDJISLX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.42, ALogP 4.65, HBA 6, HBD 1, PSA 65.5, QED 0.54
Compound (SMILES): COc1ccc(C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1OC
InChIKey: KENIYDDJUBGNEN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.87, ALogP 3.36, HBA 5, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc4nc(N5CCC(C)CC5)sc4c3)CC2)c1
InChIKey: VYIYIQXHQKRQAQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.73, ALogP 5.09, HBA 6, HBD 1, PSA 51.71, QED 0.45
Compound (SMILES): Clc1ccc([C@@H](OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: FLNXBVJLPJNOSI-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc3o2)cc1
InChIKey: RUKFQFDSWPNHGL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.45, ALogP 4.7, HBA 6, HBD 1, PSA 82.82, QED 0.47
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(C(=O)OC)ccc21
InChIKey: CEYDVUZXHUNEGG-DQRAZIAOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.47, ALogP 2.65, HBA 8, HBD 0, PSA 88.35, QED 0.58
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccc(F)c(Cl)c1
InChIKey: FPJKWVRZDHIQBQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 531.87, ALogP 4.49, HBA 7, HBD 1, PSA 107.48, QED 0.37
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)C1=O
InChIKey: WLWFNJKHKGIJNW-SECBINFHSA-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 189.21, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(C#N)cc4)CC3)c2c1C
InChIKey: FCFWUYYLNZABNB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67054 nM (pChEMBL 4.173999786376953)
Descriptors: MW 391.5, ALogP 4.03, HBA 6, HBD 1, PSA 81.91, QED 0.73
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)no1
InChIKey: QHPQBPPTTBBHHJ-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 339.31, ALogP 3.6, HBA 6, HBD 2, PSA 123.19, QED 0.55
Compound (SMILES): CNC[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
InChIKey: OCUJLLGVOUDECM-ZDUSSCGKSA-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 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 351.44, ALogP 2.84, HBA 6, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIKey: XXUFEWRZIVVBQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 > 77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 450.52, ALogP 3.44, HBA 5, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)cc1Cl
InChIKey: FGWPNZPECPOHDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.99, ALogP 5.05, HBA 7, HBD 2, PSA 94.48, QED 0.55
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc3oc(=O)c4ncn(C)c4c3c2)c1
InChIKey: RSGCZRWHDJHVMR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.43, ALogP 3.1, HBA 6, HBD 1, PSA 94.2, QED 0.55
Compound (SMILES): COc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: RKHOJSWKFZTTDY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CCn1cc(CNC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c(C)n1
InChIKey: AHTLNDTXVQQJKD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.51, ALogP 4.97, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1OC
InChIKey: REZKGWIPPYBJBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.55, ALogP 4.15, HBA 5, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccs1
InChIKey: SJTPQQPTCKTCOV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(F)c(F)c(F)c(F)c1F
InChIKey: QABNLWXKUCMDBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 419.35, ALogP 3.74, HBA 5, HBD 1, PSA 64.63, QED 0.34
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N(C)CCN(C)C)nc(C)nc21
InChIKey: IDJRTZJCQYFJPZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.48, ALogP 3.35, HBA 6, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): CN(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: QFDQTVNPCCYMTN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.35, ALogP 2.48, HBA 7, HBD 1, PSA 71.24, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccc4c(c3)OCO4)c2N)cc1
InChIKey: WQRVMHQVAZITKN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 492.58, ALogP 5.17, HBA 8, HBD 2, PSA 107.72, QED 0.36
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c(C)c1
InChIKey: QCYOQWQNEMPUQW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.43, ALogP 3.82, HBA 4, HBD 1, PSA 55.51, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4cccs4)c3c2N)cc1
InChIKey: DXXNFWZUKKMDPW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 542.69, ALogP 7.05, HBA 7, HBD 3, PSA 106.34, QED 0.21
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: UCADBRUXCBRVFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  8340 nM (pChEMBL 5.078999996185303)
Descriptors: MW 430.51, ALogP 2.48, HBA 7, HBD 1, PSA 101.49, QED 0.67
Compound (SMILES): C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@]2(C)C1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-SEWQQCKRSA-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 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)c(OC)c1
InChIKey: CGDFMJGGCJGFKR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 474.59, ALogP 4.71, HBA 7, HBD 2, PSA 89.71, QED 0.42
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cc(OC)c(OC)cc3Br)s2)cc1.[Cl-]
InChIKey: DINDKFIPCBVTET-UHFFFAOYSA-M
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 21173.85 nM (pChEMBL 4.670000076293945)
Descriptors: MW 497.44, ALogP 6.17, HBA 5, HBD 1, PSA 47.26, QED 0.31
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)NCCCN4CCCCC4)cc3s2)CC1
InChIKey: IXMPNHYYIDBEGP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.59, ALogP 4.14, HBA 5, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): COc1cc(OC)cc(-n2nnc(-c3nc(-c4ccccc4Cl)no3)c2N)c1
InChIKey: RCCAQLMUJJEZGQ-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 398.81, ALogP 3.24, HBA 9, HBD 1, PSA 114.11, QED 0.54
Compound (SMILES): FC(F)(F)c1cc(CN2CC3(CCNCC3)C2)cc(C(F)(F)F)c1
InChIKey: FPQRLDWHOLFGPF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.32, ALogP 3.91, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: PQYPOYDZKJZZNV-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.51, ALogP 3.8, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): CCN(CCCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c1ccc(C)cc1
InChIKey: GIHZLTLTCPYBRH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.58, ALogP 5.01, HBA 4, HBD 2, PSA 65.2, QED 0.4
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(Cc4ccccc4)oc3c2)cc1OC
InChIKey: FZEWENXJXZUTTD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.48, ALogP 4.41, HBA 5, HBD 1, PSA 73.59, QED 0.46
Compound (SMILES): Cc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1
InChIKey: BJUPWIZAUKRLGP-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 443.53, ALogP 4.44, HBA 6, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2)c1
InChIKey: MAEZQKAURPONQL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.57, ALogP 4.22, HBA 4, HBD 2, PSA 99.34, QED 0.44
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: TUPWFVFRYATKPP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.47, ALogP 3.4, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): Cc1ccccc1-c1cncnc1Nc1ccc(F)cc1
InChIKey: GIKLRPNWNVRYCM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.32, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cccc(CCNC(=O)c2ccc3c(c2)nc2n3CCCCC2)c1
InChIKey: MRPLUEAZCHVHJP-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 347.46, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cn1c2ccccc2c(=O)c2ccc(C#CC3(O)CCCCC3)cc21
InChIKey: HWQVWHXYAUKTKH-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 331.42, ALogP 3.74, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)CC(C)C)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: YQIVNZKJNWRRGK-XWTIRPBDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 795.04, ALogP 0.88, HBA 10, HBD 10, PSA 284.17, QED 0.06
Compound (SMILES): O=c1c2[nH]c3ccccc3c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: JLNIXTCGHVAJEO-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 401.47, ALogP 5.3, HBA 4, HBD 1, PSA 50.68, QED 0.33