lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: BZPYCCIXDUQYIC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.49, ALogP 4.1, HBA 5, HBD 0, PSA 45.92, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)cc1F
InChIKey: DLRPARKKGOYKKV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.48, ALogP 2.66, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): CCN(C(=O)CN1C(=O)c2ccccc2Sc2ccc(C(=O)OC)cc21)c1cccc(C)c1
InChIKey: DRRPCLHFCJOVKR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.56, ALogP 4.95, HBA 5, HBD 0, PSA 66.92, QED 0.5
Compound (SMILES): O[C@@H]1[C@@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
InChIKey: XGVJWXAYKUHDOO-SRMUXQRQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.32, ALogP 0.75, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: LTZQIBKHNDIZHA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.36, ALogP 2.25, HBA 6, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1C1CC1
InChIKey: VRCQXAYIACANPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 2.31, HBA 5, HBD 0, PSA 60.67, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2c1CCN(C(C)C)C2
InChIKey: YPVDQAZIKVYBHE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 533.72, ALogP 4.36, HBA 7, HBD 1, PSA 96.02, QED 0.53
Compound (SMILES): Cl.O.O.O=C1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5
InChIKey: RMRRPHDKLROLJJ-RJPGMKPPSA-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 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): Cc1ccccc1NCc1nc2ccccc2n1CCOc1ccccc1
InChIKey: ZBZPFNXCRPUBFZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.46, ALogP 5.04, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2C(c2cccs2)N(c2ccc(Cl)cc2)C3=O)cc1
InChIKey: COXZCPOBFRGWHJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.91, ALogP 5.85, HBA 3, HBD 1, PSA 48.99, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)C(C)(C)C)c(C)n3n2)cc1
InChIKey: GMCSQCMOIOLESJ-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 372.49, ALogP 3.48, HBA 6, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: MKBTVTFYTPRUQW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.5, ALogP 5.39, HBA 5, HBD 1, PSA 85.61, QED 0.41
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c(OC)c1
InChIKey: AYGHTCXPRYESOL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.45, ALogP 4.65, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1
InChIKey: VQVNCPSPZCGTCS-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.37, ALogP 2.07, HBA 8, HBD 1, PSA 120.28, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1Cl
InChIKey: XTAZOIHSUHAENJ-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 477.97, ALogP 3.62, HBA 6, HBD 1, PSA 101.62, QED 0.6
Compound (SMILES): COC(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: LMJLOYRDIHTHAT-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 289.38, ALogP 2.53, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: LDVROMXQDNAZMB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
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 1 (S1P1). (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 346.21, ALogP 5.81, HBA 2, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCCCN(CC)CC
InChIKey: PDWJTSPUWUEWCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.59, ALogP 5.14, HBA 6, HBD 1, PSA 58.87, QED 0.42
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(N(CC)CC)cc3)s2)cc1.[Cl-]
InChIKey: HJTDPUPPLWDTDW-UHFFFAOYSA-M
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 429.61, ALogP 6.24, HBA 4, HBD 1, PSA 32.04, QED 0.34
Compound (SMILES): Cc1ccccc1-n1c(/C=C/c2ccc(O)cc2)nc2ccccc2c1=O
InChIKey: PQUZIARZYGKQEF-NTCAYCPXSA-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 354.41, ALogP 4.57, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Cc1ccc(-n2ncc3c(SCC(N)=O)ncnc32)cc1C
InChIKey: KZFSNOSQSHEVGZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.39, ALogP 2.01, HBA 6, HBD 1, PSA 86.69, QED 0.59
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)nc2cncnc2n1C1CC1
InChIKey: LNDNDZZATLIMEI-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.73, ALogP 2.84, HBA 5, HBD 0, PSA 60.67, QED 0.73
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: DQCHQMBZHFBFNQ-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 402.34, ALogP 3.33, HBA 7, HBD 2, PSA 111.86, QED 0.54
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(C4CC4)c3n2)CC1
InChIKey: WOEVJXLTNFYPKP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.34, ALogP 0.27, HBA 7, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): COc1ccc(OCCn2c(NC(=O)c3ccc(OC)cc3)nc3ccccc32)cc1
InChIKey: OTIGIFGUOCSTAB-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 417.47, ALogP 4.38, HBA 6, HBD 1, PSA 74.61, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C)cc1
InChIKey: LCHZABJECGWLOQ-BZFIHRTMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 598.78, ALogP 7.38, HBA 6, HBD 0, PSA 77.43, QED 0.12
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc([N+](=O)[O-])s1
InChIKey: QFRXEGQFKUAAFT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.49, ALogP 3.16, HBA 7, HBD 2, PSA 130.77, QED 0.56
Compound (SMILES): COc1ccc(CNc2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2C#N)cc1
InChIKey: CJVJWRZJICFBEL-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 4.36, HBA 8, HBD 1, PSA 98.77, QED 0.54
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@@H](CN1CCOCC1)CO3
InChIKey: HQVHOQAKMCMIIM-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in mouse AtT20 cells by FLIPR membrane potential assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)c1
InChIKey: RDDVGKLLQFYEKC-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 348.45, ALogP 4.13, HBA 5, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: YCSABTNFEWZXOT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.48, ALogP 4.55, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)Nc1ccccc1
InChIKey: KYBGDEBGMURQMQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.41, ALogP 5.51, HBA 4, HBD 1, PSA 65.78, QED 0.43
Compound (SMILES): CNC[C@@H](Cc1ccccc1)NC[C@@H](CC1CCCCC1)NCCCc1ccccc1
InChIKey: OXFYWPFKKIAGTJ-VSGBNLITSA-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 421.67, ALogP 4.97, HBA 3, HBD 3, PSA 36.09, QED 0.38
Compound (SMILES): CCCCN(CC)CCCNC(=O)Nc1sc2nc3n(c(=O)c2c1C)CCC(C)CC3
InChIKey: IWLYMSSTSHQCAK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.65, ALogP 4.37, HBA 6, HBD 2, PSA 79.26, QED 0.56
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(O)cc4)c3)cc(=O)oc2c1
InChIKey: QHLYMUAXGZDGPA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.39, ALogP 4.85, HBA 5, HBD 1, PSA 68.9, QED 0.52
Compound (SMILES): CC(C)NC(=O)N1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: NWPOSXOZUXTHDU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.41, ALogP 4.38, HBA 2, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)CO)CC[C@@H]12
InChIKey: CYKYBWRSLLXBOW-CPZQJQDXSA-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 334.5, ALogP 3.57, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)s2)cc1
InChIKey: OMLSPBQMCHRVGO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.56, ALogP 4.55, HBA 7, HBD 2, PSA 96.97, QED 0.33
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: HOTARCIOTUMRRF-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.51, ALogP 1.37, HBA 8, HBD 0, PSA 76.38, QED 0.58
Compound (SMILES): Cc1cnc(CNc2nc(-c3cccnc3)nc3ccccc23)cn1
InChIKey: XYPUDAZANYJVHZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.38, ALogP 3.4, HBA 6, HBD 1, PSA 76.48, QED 0.62
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: RAHJESCWZUSNLK-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.5, ALogP 3.46, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1
InChIKey: IIMTYLBOCNUWKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.36, ALogP 2.2, HBA 7, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): Cc1ccc2[nH]cc(C(c3ccccc3)c3ccc(Cl)s3)c2c1
InChIKey: SVWKOSLBTFOUMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.88, ALogP 6.37, HBA 1, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCN(C)C
InChIKey: AQGQHMKOSAYPRG-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 352.49, ALogP 3.58, HBA 6, HBD 1, PSA 58.87, QED 0.63
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCCC(C)C3=CC12
InChIKey: PXOYOCNNSUAQNS-PULWUANESA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccc6c(c5)OCO6)cc34)c2c1
InChIKey: AEAHYOFRSUJAJS-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 438.49, ALogP 5.17, HBA 6, HBD 2, PSA 81.29, QED 0.38
Compound (SMILES): O=c1c(-c2ccccc2)nc2cncnc2n1Cc1ccccc1
InChIKey: ZLHWLTKBCFCCPS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.35, ALogP 2.9, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3nc4ccccc4n4c(C)nnc34)CC2)c1
InChIKey: IHKJTVYVQVQNKL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.48, ALogP 3.53, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIKey: MLFCDDDXKNPCCY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.38, ALogP 4.05, HBA 6, HBD 1, PSA 74.5, QED 0.48
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(F)c3)C2)C1
InChIKey: JSCLXANVWBCLNQ-KRWDZBQOSA-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 335.38, ALogP 2.91, HBA 3, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): Fc1ccc(-c2cn3cc(Cc4ccccc4)sc3n2)cc1
InChIKey: PTWLEUUXDSCHHA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.38, ALogP 4.79, HBA 3, HBD 0, PSA 17.3, QED 0.53
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: SPUVGOIJRPFARW-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.85, ALogP 4.16, HBA 7, HBD 1, PSA 96.49, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1
InChIKey: FGTXCEPDAXABKI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.41, ALogP 3.27, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: QEZDMAJFJSFBHT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.86, ALogP 4.27, HBA 8, HBD 0, PSA 93.69, QED 0.49
Compound (SMILES): CC(C)CN1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: NXHRDMHMJFKRAZ-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 350.53, ALogP 3.21, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C(NCCCN1CCCCCC1)[C@@H](c1ccccc1)C1CCCCC1
InChIKey: AGKAAJMNNVUNDK-QFIPXVFZSA-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 356.55, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(CC(c1cccs1)N1Cc2ccccc2C1=O)Nc1ccc(Cl)cc1
InChIKey: MNQOXGLVVFHZEU-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 396.9, ALogP 5.13, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1
InChIKey: MUPMTIRKAONGKR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 471.51, ALogP 4.99, HBA 7, HBD 1, PSA 91.68, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C#Cc3ccsc3)c3ccccc3n2C)cc1
InChIKey: ZSYKOMAYFHDKBR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 343.45, ALogP 5.32, HBA 3, HBD 0, PSA 14.16, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2cccc(O)c2)cc1
InChIKey: QNHHDDVMZNPHBB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.43, ALogP 4.3, HBA 6, HBD 2, PSA 108.66, QED 0.46
Compound (SMILES): Cc1ccc(-n2ncc3c(NC4CCCC4)ncnc32)cc1
InChIKey: XQGOKBXDSJWRIT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.37, ALogP 3.48, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: XDHKOLTWQSNYRF-LJQANCHMSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.44, ALogP 4.11, HBA 8, HBD 0, PSA 88.36, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)c1
InChIKey: MNRILLBYKFMTTO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.41, ALogP 3.96, HBA 5, HBD 1, PSA 77.76, QED 0.63
Compound (SMILES): O=c1c2ccccc2nc2sc(Nc3ccc(F)cc3)nn12
InChIKey: ZWRDUJOJCDNBJF-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 312.33, ALogP 3.19, HBA 6, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): COCCNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIKey: VLEKMSCBJBQXIB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.45, ALogP 2.73, HBA 6, HBD 2, PSA 93.21, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2ccccc2)s1
InChIKey: KEDQXACPBICSDW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.35, ALogP 4.81, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1-c1noc(C)n1
InChIKey: RQTLNWKKMJXDEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.48, ALogP 2.7, HBA 7, HBD 0, PSA 88.77, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1OC
InChIKey: RHMNUPGGNCTQHT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.58, ALogP 4.08, HBA 7, HBD 1, PSA 82.45, QED 0.4
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4ccccc4)nc32)c1
InChIKey: OGROMJXZYLPVGZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.52, ALogP 4.72, HBA 8, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc4ccccc4c3)c12
InChIKey: WXSJGULLUWHLNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 63090 nM (pChEMBL 4.199999809265137)
Descriptors: MW 376.47, ALogP 4.19, HBA 8, HBD 0, PSA 69.38, QED 0.44
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C)c2n1
InChIKey: HTRGCLCOQQMTGK-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.3, ALogP 2.1, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)CSc2ccc3nc(-c4ccc(OC)cc4)cn3n2)cc1
InChIKey: KKMZIOARBBWZPX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.52, ALogP 4.7, HBA 6, HBD 1, PSA 68.52, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1cccc(C)c1
InChIKey: FUVVLAFWQWMMDK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 5.3, HBA 5, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): Fc1cccc(/C=N\N=C/c2cccc(F)c2)c1
InChIKey: YYMCVDNIIFNDJK-XFQWXJFMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 244.24, ALogP 3.42, HBA 2, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: MSDNUQVWILPQAW-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 449.46, ALogP 3.21, HBA 7, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)cc1
InChIKey: ZDNRVYBDDFBUAP-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 461.54, ALogP 4.66, HBA 7, HBD 1, PSA 89.77, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)cc1
InChIKey: UAZWJMFLSVSYHC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.44, ALogP 1.61, HBA 8, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): CCc1cc2c(-c3ccccc3)cc(=O)oc2c2c1OCN(Cc1ccc(F)cc1)C2
InChIKey: YWEYLAQXHXWVEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.46, ALogP 5.51, HBA 4, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(Oc4cccc(Cl)c4)nc32)c1
InChIKey: BNBWGPORZJPMDH-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.85, ALogP 4, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(-c4ccc(Cl)cc4)no3)nc2c1
InChIKey: VVTXXUANECXNFV-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 356.84, ALogP 4.87, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2)cc1
InChIKey: UVGLSPQSYDRUON-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.49, ALogP 4.58, HBA 4, HBD 2, PSA 78.45, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIKey: XIQWWKCEEKMESC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  78240 nM (pChEMBL 4.10699987411499)
Descriptors: MW 418.47, ALogP 3.99, HBA 5, HBD 2, PSA 95.83, QED 0.67
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCCN3CCOCC3)c2n1
InChIKey: HYWCJIQPOAEWLG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.59, ALogP 4.27, HBA 7, HBD 1, PSA 68.1, QED 0.6
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)o2)cc1
InChIKey: ZIZQOJJPNRXYTO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.47, ALogP 4.18, HBA 7, HBD 1, PSA 86.48, QED 0.57
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2ccccn2n1
InChIKey: NUEFMINRYOBAPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.26, ALogP 3.49, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(F)c(F)c1
InChIKey: LJBONOADEAEOBH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.38, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CC(C)OCc1cc(CN2CCN(c3ccccc3)CC2)c(O)c2ncccc12
InChIKey: HSSXADRZUDGTHL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.52, ALogP 4.19, HBA 5, HBD 1, PSA 48.83, QED 0.68
Compound (SMILES): COc1ccc(/C=C/N(CCc2ccc(OC)c(OC)c2)C(C)=O)cc1
InChIKey: JFUHFKPBJBRVKC-ACCUITESSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.43, ALogP 3.77, HBA 4, HBD 0, PSA 48, QED 0.72
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2C(C)CCCN(CC)CC
InChIKey: QMQZMVVEUJQTFB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.62, ALogP 5.7, HBA 6, HBD 1, PSA 58.87, QED 0.38