lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc2nc(-c3cccc(NC(=O)c4ccccc4F)c3)cn12
InChIKey: JTYRBZKYMYGFSY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 4.76, HBA 4, HBD 1, PSA 46.4, QED 0.58
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIKey: XRJCYNHHRWXPMF-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 374.47, ALogP 5.29, HBA 4, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: HSLRMGURMMEYOU-WCAVLGOJSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 648.78, ALogP 5.55, HBA 9, HBD 1, PSA 121.75, QED 0.1
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccc(F)cc1
InChIKey: XWKLATXUASFJEA-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)N3CCCCC3)cc1CO2
InChIKey: MIARDJUXBOROBD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.42, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(CNc2ccnc(-c3c(C)noc3C)n2)c(OC)c1
InChIKey: AIMHCBUYYJXOQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 3.38, HBA 7, HBD 1, PSA 82.3, QED 0.74
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: XQKDSHZMYUGMMV-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 436.52, ALogP 2.85, HBA 8, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: OYFRFXHZWLMGDU-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 CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 405.31, ALogP 3.8, HBA 8, HBD 0, PSA 69.38, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccccc5OC)cc34)c2c1
InChIKey: XKMBRKPKEYXMDT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 5.45, HBA 5, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): COc1cc(NC(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)cc(OC)c1OC
InChIKey: ZLQUFTZXXTWCQG-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 448.52, ALogP 4.45, HBA 6, HBD 2, PSA 76.99, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)cc1
InChIKey: ROWGDOHNVBSFGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.47, ALogP 4.92, HBA 4, HBD 2, PSA 68.01, QED 0.52
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: DCPUJHKZZWNNNR-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.86, ALogP 3.94, HBA 7, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Nc2c3c(nc4ccc(Cl)cc24)CCC3)c1
InChIKey: SLRJVFOUHSSKHI-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 362.78, ALogP 6.14, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): COCCN1C(NCCCOC(C)C)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: ZVCBDTOVASSDOI-FQEVSTJZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 403.52, ALogP 2.9, HBA 7, HBD 1, PSA 72.39, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)OC)C(=O)O
InChIKey: HMJJWFFZRCLIDN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.53, ALogP 4.16, HBA 5, HBD 3, PSA 121.13, QED 0.23
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: SYAKDLNNZQPEAH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.3, ALogP 3.15, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)c1
InChIKey: RQKVAEYLXMNUOB-NTEUORMPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.38, ALogP 2.43, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): Cc1ccccc1-c1nc(N2CCOCC2)c2ccccc2n1
InChIKey: KXWUGNUOMQLLRQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 3.44, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2cc1OC
InChIKey: LETALHRMDKRKIY-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 548.56, ALogP 3.64, HBA 7, HBD 1, PSA 96.87, QED 0.41
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: ACSKEYQTWKFBCJ-FYYLOGMGSA-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 445.91, ALogP 4.7, HBA 5, HBD 0, PSA 62.21, QED 0.58
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cncnc2n1Cc1ccccc1
InChIKey: QOIXXDUPBKYZHN-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.34, ALogP 3.04, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12.Cl.O
InChIKey: SEXIURXGNASJRB-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 344.37, ALogP 4.05, HBA 5, HBD 2, PSA 89.31, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1F
InChIKey: XSINGSXOBPLZQX-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 442.52, ALogP 4.08, HBA 6, HBD 1, PSA 84.42, QED 0.62
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: WIPKSZVPQZFLQF-NQRIZWSQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 828.06, ALogP 2.66, HBA 9, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccc(C)o3)nc2c1
InChIKey: KVELZMIBMBSXPU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.37, ALogP 4.68, HBA 6, HBD 1, PSA 60.93, QED 0.58
Compound (SMILES): Cc1ccc(-c2sc(C(=O)Nc3ccc(Br)cc3)cc2CC(=O)O)cc1
InChIKey: LYHHTNQEWIZJEO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: ZRZCWLLLILAUDJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.82, ALogP 5.72, HBA 2, HBD 1, PSA 42.24, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](N)/C=C(\C)CP(=O)(O)O
InChIKey: OKDOWCKDTWNRCB-PTYLAXBQSA-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 237.19, ALogP 0, HBA 4, HBD 3, PSA 109.85, QED 0.35
Compound (SMILES): COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CFXHUXSMPNJMKX-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 413.46, ALogP 3.2, HBA 6, HBD 0, PSA 94.68, QED 0.47
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: SJTDSZUVRAIERW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.49, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c(OC)c1
InChIKey: UHCZOYDGFUSCHQ-JJFYIABZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 467.47, ALogP 3.02, HBA 7, HBD 1, PSA 111.6, QED 0.62
Compound (SMILES): OCc1ccccc1SSc1ccccc1CO
InChIKey: GBCUGUWBYDCGFX-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  11360 nM (pChEMBL 4.945000171661377)
Descriptors: MW 278.4, ALogP 3.47, HBA 4, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-KBXCAEBGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-SJBKTWHCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccc(NC(=O)c3ccco3)cc2s1
InChIKey: LKQKJOFJAVLLGJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.52, ALogP 5.62, HBA 6, HBD 1, PSA 64.36, QED 0.32
Compound (SMILES): N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)cc1
InChIKey: QCWPLMOXHOOHDF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.49, ALogP 3.47, HBA 4, HBD 0, PSA 60.23, QED 0.83
Compound (SMILES): CC[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIKey: WTPAXDRULIZRDJ-ADNJVRNUSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 337.85, ALogP 3.67, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(NCC(C)C)o1
InChIKey: DFQVDMBSPNQKBM-CMDGGOBGSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.36, ALogP 3.79, HBA 5, HBD 1, PSA 71.08, QED 0.88
Compound (SMILES): CSc1cccc(Nc2cc(C(=O)NCCCN(Cc3ccccc3)C(C)C)c3ccccc3n2)c1
InChIKey: OQROMGKCEQBNBG-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 498.7, ALogP 6.73, HBA 5, HBD 2, PSA 57.26, QED 0.18
Compound (SMILES): Cc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21
InChIKey: FMMKGHRXHFQRFN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.88, ALogP 4.91, HBA 2, HBD 2, PSA 56.33, QED 0.51
Compound (SMILES): CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C(C)=O)C3
InChIKey: AFIMJPDFPNLHEM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.62, ALogP 4.64, HBA 7, HBD 0, PSA 64.43, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WCXZAWHWAGELNN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.36, ALogP 2.67, HBA 4, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(Cc1ccccc1)C2
InChIKey: FNOKHOTYDQDLFA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.42, ALogP 2.82, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: TVGBBGIZGMGSKQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519, ALogP 5.55, HBA 8, HBD 1, PSA 111.64, QED 0.29
Compound (SMILES): Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2CC(=O)NC(C)c1ccccc1
InChIKey: ZRUMJKWRYDAKCM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.48, ALogP 3.59, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: UFXQDGLLCJCKHJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.87, ALogP 4.99, HBA 5, HBD 2, PSA 89.8, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCC#N)c2=O)cc1
InChIKey: UJWYVAMHMZLUBD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.42, ALogP 1.61, HBA 9, HBD 0, PSA 106.16, QED 0.64
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: YMHVYIFOOXBFJB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.98, ALogP 5.42, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2c2ccccc21
InChIKey: RNORESOBBRHFCH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.48, ALogP 4.21, HBA 4, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: AHFZDNYNXFMRFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulator activity at human CB1R expressed in CHO cells assessed as enhanced binding of [3H]CP55,940 after 60 mins by liquid scintillation spectrometric analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.96, ALogP 5.35, HBA 2, HBD 2, PSA 48.13, QED 0.58
Compound (SMILES): COC(=O)NC/C=C\c1nc(CC/C=C\C(=O)O[C@H]2C[C@H]3CC(=O)O[C@@H](/C=C\CC(C)C)C[C@@H]4CC[C@H](C)[C@H](C[C@@H](OC)C[C@H](C2)O3)O4)co1
InChIKey: ZZQYLRUTULGFDB-OHJDGCPNSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 700.87, ALogP 6.28, HBA 11, HBD 1, PSA 144.65, QED 0.11
Compound (SMILES): CC(C)C1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: UJYGDMFEEDNVBF-CETVIHQBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 561.68, ALogP 2.04, HBA 6, HBD 3, PSA 118.21, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccco2)n1
InChIKey: DOCUPHGFPKIUCH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.89, ALogP 3.36, HBA 6, HBD 0, PSA 93.37, QED 0.54
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4cccnc4)nc4ccccc34)c2c1
InChIKey: BCNKHXGVUMZKQO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.47, ALogP 4.84, HBA 5, HBD 2, PSA 75.72, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O
InChIKey: VJECBOKJABCYMF-BDQAORGHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCC(c4ccccc4)C3)cnn2-c2cccc(Cl)c2)CC1
InChIKey: LABBVJRWPZSPCR-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 535.09, ALogP 6.27, HBA 5, HBD 0, PSA 67.67, QED 0.4
Compound (SMILES): CN(C)CCCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: QOTXFHJSEAXWQC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89197 nM (pChEMBL 4.050000190734863)
Descriptors: MW 498.59, ALogP 4.79, HBA 9, HBD 0, PSA 98.04, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)/C=C\c2ccc(Cl)cc2)cc1
InChIKey: LYIXDMRSDTZYCF-WCIBSUBMSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC[C@@H]3O[C@@H](O)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: NJRNTHPOSFKYAU-USXYKIIOSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.38, ALogP -0.83, HBA 13, HBD 9, PSA 230.74, QED 0.21
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)sc(C)c1C
InChIKey: NWWCYVMVBHHEQF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.57, ALogP 5.76, HBA 8, HBD 1, PSA 90.41, QED 0.23
Compound (SMILES): COc1ccccc1C(=O)NC1=NC(c2ccc(Br)cc2)CC(=O)N1
InChIKey: WTYFGIUNCALFQL-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 402.25, ALogP 2.8, HBA 4, HBD 2, PSA 79.79, QED 0.83
Compound (SMILES): COc1cccc(/C=C/C2=CC3(C)CC2(C)C(c2cccc(OC)c2)CC3=O)c1
InChIKey: HPCMIUOKIOPGKG-VAWYXSNFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.51, ALogP 5.82, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): c1cc(NC2CC2)nc(-c2ccoc2)n1
InChIKey: ITBQVUHQAISPBQ-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 201.23, ALogP 2.31, HBA 4, HBD 1, PSA 50.95, QED 0.83
Compound (SMILES): Cn1cc(-c2nc3cncnc3n(CCN)c2=O)c2ccccc21
InChIKey: ZXPLLIAKADLNRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 320.36, ALogP 1.3, HBA 7, HBD 1, PSA 91.62, QED 0.61
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1cccc(C#N)c1
InChIKey: UKGWFIUGEYIYFF-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.33, ALogP 3.24, HBA 5, HBD 0, PSA 65.95, QED 0.74
Compound (SMILES): O=c1c2ccccc2oc2ccc(Oc3ccccc3)cc12
InChIKey: UYUMGZVWMHSDDE-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 288.3, ALogP 4.74, HBA 3, HBD 0, PSA 39.44, QED 0.5
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: FOCOJLFFTFGPSN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.89, ALogP 4.05, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCCN1C[C@@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21.CS(=O)(=O)O
InChIKey: UWCVGPLTGZWHGS-IMEUVMEPSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccccc2C)c1
InChIKey: PMUGJGVBYZCYQZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.43, ALogP 5.25, HBA 4, HBD 2, PSA 80.57, QED 0.48
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccc(F)cc2)no1
InChIKey: VGOIHDHZVUWSQS-JXMROGBWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 282.27, ALogP 3.75, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): COc1ccc2sc(-c3ccc(N(C)C)cc3)c(C#CCO)c2c1
InChIKey: NHRNVKYKZDAAPC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  37400 nM (pChEMBL 4.427000045776367)
Descriptors: MW 337.44, ALogP 3.99, HBA 4, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3ccccc32)cc1
InChIKey: RZKUOWXOVQJZFG-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 488.61, ALogP 4.71, HBA 6, HBD 2, PSA 85.25, QED 0.33
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1
InChIKey: DIOKRFBXDZEMNS-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 434.51, ALogP 2.23, HBA 7, HBD 1, PSA 103.7, QED 0.5
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: MRXDPAUIZIGPLW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.45, ALogP 3.21, HBA 5, HBD 0, PSA 62.47, QED 0.83
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: GTXCWPSZTQQKNQ-AWEZNQCLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.41, ALogP 1.33, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)cc1
InChIKey: RFPMUELUVUKZIZ-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 368.5, ALogP 4.94, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CCCCC3)cc1
InChIKey: JQZYCBPDXJNGRO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.63, ALogP 6.65, HBA 5, HBD 2, PSA 50.36, QED 0.4
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(OC)nc21
InChIKey: CVZCETBXNRNXFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.36, ALogP 1.52, HBA 8, HBD 0, PSA 88.36, QED 0.67
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)cc1
InChIKey: WWZAIKPRYDVWBP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.52, ALogP 4.67, HBA 9, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4oc5ccccc5c4C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314
InChIKey: ZHVWWEYETMPAMX-JTMVAAEOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.49, ALogP 3.84, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIKey: IMILAJWCMBGDGC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.31, ALogP 1.96, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2snnc2c1
InChIKey: LCSOVTYFZSPEDE-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 338.31, ALogP 4.35, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N(CCO)CCO
InChIKey: JEWJHTTZILLULZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.34, ALogP 1.25, HBA 5, HBD 2, PSA 77.84, QED 0.74
Compound (SMILES): COc1ccc(C2CC(=O)N(CC(=O)Nc3ccc(C(C)=O)cc3)c3ccccc3S2)cc1OC
InChIKey: OFRDBFMZCXXKAH-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 490.58, ALogP 5.12, HBA 6, HBD 1, PSA 84.94, QED 0.46
Compound (SMILES): N#C/C(=C/c1ccc(O)c(O)c1)C(=O)OC/C=C/c1ccccc1
InChIKey: XGHYFEJMJXGPGN-CHLGNXTCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.33, ALogP 3.26, HBA 5, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(CO)c(C(=O)NCCO)n2)cc1
InChIKey: NNELHKUAKLIVCC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.3, ALogP -0.21, HBA 6, HBD 3, PSA 100.27, QED 0.7
Compound (SMILES): COc1cc(N(C)C)cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1O
InChIKey: GOKYHQGRIIXMNE-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 359.43, ALogP 3.05, HBA 6, HBD 1, PSA 79.08, QED 0.58
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2coc3cc(C)ccc23)sc2c1CCC2
InChIKey: POKJBAUEWIKHRA-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 369.44, ALogP 4.26, HBA 5, HBD 1, PSA 68.54, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1
InChIKey: GYYFLYOVEUYNPY-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 3.05, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): Cc1ccc(-c2cnc(NCc3ccc(C(F)(F)F)cc3)n2C)cc1
InChIKey: QXTPWTFPRAJIBC-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 345.37, ALogP 5.03, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cccc(c1)Oc1ccc(c(O)c1)CC3N(C)CC2)N(C)CC4.Cl.Cl
InChIKey: SNFZOWCOEANLMI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27