lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(=O)n(Cc2c(F)cccc2Cl)ccn1Cc1ccccc1
InChIKey: UKKBSIIOPHMNIZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.77, ALogP 2.9, HBA 4, HBD 0, PSA 44, QED 0.68
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCOC
InChIKey: SFWQETYUUJQLEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.39, ALogP 3.29, HBA 5, HBD 1, PSA 62.35, QED 0.73
Compound (SMILES): CCCOc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)cc3o2)C2CCS(=O)(=O)C2)cc1
InChIKey: VGYFEELGBZWHEO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.56, ALogP 3.72, HBA 6, HBD 0, PSA 93.89, QED 0.52
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O
InChIKey: ZTUUBFYOBDOHPM-FIKIJFGZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.5, ALogP 2.74, HBA 6, HBD 3, PSA 138.85, QED 0.44
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: LVWKQKBWFTVHLB-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.48, ALogP 3.14, HBA 3, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): Cc1cc(C)cc(C(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)c1
InChIKey: FGLKVFUGBCTACD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.48, ALogP 4.85, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4cccc(SC)c4)CC3)ccc21
InChIKey: RTNUIBZRNLJXJC-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 472.64, ALogP 4.31, HBA 5, HBD 1, PSA 74.65, QED 0.56
Compound (SMILES): CC(CNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1)c1ccccc1
InChIKey: NFQKEZPGUDTGRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.45, ALogP 4.34, HBA 4, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): C#CCOc1c(Br)cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC
InChIKey: DOYNEXXSROFVSZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.37, ALogP 4.6, HBA 6, HBD 1, PSA 73.86, QED 0.45
Compound (SMILES): CCc1ccc2c(c1)C(=O)C[C@]1(CCC[C@H](C)C1)O2
InChIKey: JSUOWTFBDRENBM-YVEFUNNKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.36, ALogP 4.16, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1
InChIKey: QMNZAYJOINUHCG-RPBOFIJWSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 495.53, ALogP 5.02, HBA 8, HBD 1, PSA 93.71, QED 0.47
Compound (SMILES): Cc1cc2ccccc2n1-c1ccc(C(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)s1
InChIKey: CFHVFARKJPCPJL-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 492.04, ALogP 5.82, HBA 4, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(C)cc3)[nH]2)cc1OC
InChIKey: MZTRPLOJNNBBDU-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 467.59, ALogP 4.46, HBA 6, HBD 2, PSA 85.47, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: RIXHFEIHPSHMQA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.8, ALogP 3.33, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): OC[C@@H](O)COc1cccc2ccccc12
InChIKey: BYNNMWGWFIGTIC-LLVKDONJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.25, ALogP 1.57, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CN(C)c1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1
InChIKey: NYIAMZTVDFGSMO-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 358.45, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.52
Compound (SMILES): COCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
InChIKey: VCUPLXHEFFZIKA-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 388.51, ALogP 4.79, HBA 3, HBD 1, PSA 43.26, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2cccc(C#N)c2)C3)cc1
InChIKey: FQKWQLXOAWIDEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.47, ALogP 3.34, HBA 4, HBD 1, PSA 85.67, QED 0.85
Compound (SMILES): Cc1cccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCC(C)CC4)c(F)cc3c2=O)c1
InChIKey: MGVJVOBKFOZGRY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 504.63, ALogP 5.57, HBA 5, HBD 0, PSA 59.38, QED 0.36
Compound (SMILES): Oc1ccc(CNc2ccc(F)cc2F)c2cccnc12
InChIKey: TYMPTSBZTZLCMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 41950 nM (pChEMBL 4.380000114440918)
Descriptors: MW 286.28, ALogP 3.83, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CCCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1cccc(Cl)c1
InChIKey: GMZPUVYMJUDJJN-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 409.92, ALogP 4.83, HBA 4, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccc(OC)cc2)N2CCCCC2)c1=O
InChIKey: UKXNQBWEXOYXIV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.49, ALogP 3.09, HBA 6, HBD 1, PSA 63.93, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(SCc2cccc(Cl)c2)nc1)N1CCCC1
InChIKey: IKTIUZJGTQWNQN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.91, ALogP 3.81, HBA 4, HBD 0, PSA 50.27, QED 0.75
Compound (SMILES): Cc1cccc(CCNC(=O)CCc2c(C)nc3c(-c4ccc(F)cc4)c(C)nn3c2C)c1
InChIKey: BTYDWUVJQPYTMC-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 444.55, ALogP 5.06, HBA 4, HBD 1, PSA 59.29, QED 0.43
Compound (SMILES): O=C(CSCc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HTQYSKXILWHPOW-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 378.9, ALogP 4.06, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Oc1cc(NCc2ccc(F)cc2)cc2cccnc12
InChIKey: CBAGQMXQDQLPCO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 75340 nM (pChEMBL 4.119999885559082)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CN(C)[C@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: HMEYVGGHISAPJR-IRFRORPLSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](N)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIKey: RJNGJYWAIUJHOJ-OBVGOMDRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.7, ALogP 7.44, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CCc1ccccc1NC(=O)c1nnn(-c2ccc(F)cc2)c1C
InChIKey: VSEFPSZXHNQBKP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.53, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c1
InChIKey: JVWDSIJUHWXHFQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.36, ALogP 3.57, HBA 6, HBD 1, PSA 90.66, QED 0.71
Compound (SMILES): CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](C5SCCS5)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: DFABLELMPQAIGW-OCWIPSNPSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 478.72, ALogP 5.84, HBA 6, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): NC(=O)c1ccc(-c2noc(-c3ccccc3F)n2)cc1
InChIKey: ATXMWTHDFCZXIW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 283.26, ALogP 2.64, HBA 4, HBD 1, PSA 82.01, QED 0.8
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4cnccn4)C3)C2)cc1
InChIKey: JLUMUQBMLUWIHQ-NRFANRHFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.45, ALogP 2.48, HBA 5, HBD 0, PSA 73.12, QED 0.84
Compound (SMILES): O=C(Oc1ccccc1Cl)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: QGWWXXYTEUGPSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.75, ALogP 3.99, HBA 6, HBD 0, PSA 70.79, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc[nH]2)n2ncnc2N1
InChIKey: GUBQTDDOGRAIQH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-response Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) [Related pubchem assays: 927 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.38, ALogP 2.84, HBA 5, HBD 3, PSA 87.63, QED 0.69
Compound (SMILES): CC(C)C[C@@H](CO)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CCC1=O
InChIKey: DYGOPDPSOSRJDY-KRWDZBQOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 349.43, ALogP 2.04, HBA 5, HBD 1, PSA 86.92, QED 0.6
Compound (SMILES): CC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)NC(C)c1ccccc1
InChIKey: IXCXKTJQLRBPDE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  11765 nM (pChEMBL 4.928999900817871)
Descriptors: MW 447.51, ALogP 3.02, HBA 6, HBD 1, PSA 118.85, QED 0.49
Compound (SMILES): COc1ccc2cc(-c3ccccc3F)ncc2c1
InChIKey: KITYONMJHHPLCF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.28, ALogP 4.05, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)ccn3n2)cc1OC
InChIKey: UTULKKRRDQCNKN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.42, ALogP 3.84, HBA 7, HBD 1, PSA 86.86, QED 0.46
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)sc(C)c1C
InChIKey: CDDQGPQPOWGRBF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.88, ALogP 5.1, HBA 6, HBD 1, PSA 81.43, QED 0.6
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: YVCVYCSAAZQOJI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.38, ALogP 2.11, HBA 8, HBD 2, PSA 103.68, QED 0.76
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCc3c[nH]c4ccccc34)c12
InChIKey: YFIODLXSZIFNEN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.47, ALogP 3.88, HBA 4, HBD 2, PSA 84.33, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: WPRLQOGRJQZZOK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 3.48, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)oc2c(Cl)cccc12
InChIKey: NNJRYSTVBBMUKZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476, ALogP 4.36, HBA 5, HBD 1, PSA 82.86, QED 0.59
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccc(Br)cc1
InChIKey: GBNCNRFOVZZXBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.25, ALogP 4.14, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CO[C@H]1COC(=O)[C@H](C)COC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C
InChIKey: KBHPPKYRDDJVFM-QTXJQWEMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.51, ALogP 2.46, HBA 8, HBD 0, PSA 97.36, QED 0.38
Compound (SMILES): COCCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2C1c1ccc(F)cc1
InChIKey: PQEYVKMTAXUGPE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.43, ALogP 3.81, HBA 4, HBD 2, PSA 78.45, QED 0.62
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-PZFSKNLTSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12
InChIKey: PGIKXFFYXZNABH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.59, ALogP 4.59, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: ZITCPXFWRWVVKK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.58, ALogP 5.93, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1
InChIKey: RHSZMDRXCZEYFA-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 356.52, ALogP 5.57, HBA 4, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCC(N(C)C(C)C)CC3)CC2)cc1
InChIKey: BELDQVRRXHSTJB-ZHACJKMWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 528.72, ALogP 4.19, HBA 6, HBD 0, PSA 86.96, QED 0.54
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)c1
InChIKey: SIMLXZYTZAGFDE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 4.56, HBA 6, HBD 1, PSA 90.66, QED 0.58
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NC2COc3ccccc3C2)c1
InChIKey: ODAYGEFPMFOXAH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 340.38, ALogP 2.99, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: SEYDAWLUHLINNI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): CC1=Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Sc2c(C)ccc(C)c21
InChIKey: NSDVFVILTZCQNT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.99, ALogP 6.53, HBA 3, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cn3ncc4c(=O)oc5ccc(C)cc5c43)CC2)c1
InChIKey: ZZZULHVUJCLZBX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.51, ALogP 3.42, HBA 6, HBD 0, PSA 71.58, QED 0.47
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccccc2C(F)(F)F)ncn1
InChIKey: RTHGVNYOWXHPOT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.31, ALogP 4.39, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCn1c(=O)n(-c2ccc(C)c(F)c2)c(=O)c2sc3ccccc3c21
InChIKey: OQPXUKIMGXBLHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.41, ALogP 3.83, HBA 5, HBD 0, PSA 44, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1Cl
InChIKey: SAUVMHGWWGAEQM-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 434.92, ALogP 6.92, HBA 4, HBD 1, PSA 64.36, QED 0.36
Compound (SMILES): O=C(COC(=O)CCSc1ccccc1)Nc1ccccc1Br
InChIKey: FNCQPVSOSUVAHX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.29, ALogP 4.11, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc3n(c(=O)c12)CCC(C)CC3
InChIKey: KTJRBVGXXVASHD-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.38, ALogP 5.69, HBA 5, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): CCOC(=O)c1c(Nc2cccc(C)c2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: CGTNZDGUKUUYAW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.49, ALogP 6.04, HBA 5, HBD 1, PSA 64.11, QED 0.39
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(C(=O)NC(C)C)C2)C1
InChIKey: BTOUQIUGRGVIOM-AWEZNQCLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 1.66, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CCc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: JKAULHONFWFBJL-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 309.44, ALogP 4.88, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nc2c(s1)CC(C)CC2
InChIKey: BEARDGLEIMVFCG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.43, ALogP 3.92, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)cc1
InChIKey: GGIQWTJMDYRQNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.53, ALogP 5.19, HBA 3, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): CC1CCN(S(=O)(=O)c2nnc(NC(=O)c3cccc(F)c3)s2)CC1
InChIKey: JKFPONKQHJKJBC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.46, ALogP 2.35, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(N(C)C)cc1
InChIKey: FNJFNHDFRWFODW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.46, ALogP 5.81, HBA 3, HBD 0, PSA 33.45, QED 0.43
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCN(c4ccccc4OC)CC3)c3c4ccccc4n(C)c3c2=O)cc1Cl
InChIKey: AGWCPFOVYFAUDT-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 558.04, ALogP 4.51, HBA 8, HBD 0, PSA 81.83, QED 0.32
Compound (SMILES): COCCCNC(=O)c1oc2c(c1C)-c1nn(Cc3cccc(Cl)c3)cc1CC2
InChIKey: OXZATBBICLCDDJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.91, ALogP 4.02, HBA 5, HBD 1, PSA 69.29, QED 0.59
Compound (SMILES): C[C@@H]1O[C@@H]2C3=C(C(=O)[C@H]4O[C@@H]4[C@H]3O)C1[C@H]1[C@H](C)OC=C3[C@H](O)[C@H]4O[C@H]4/C(=N\OCc4ccccc4)[C@@]321
InChIKey: QRFYGFOATRMXAG-UIIBHQSSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.51, ALogP 1.03, HBA 9, HBD 2, PSA 122.64, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3c(C)c(Br)cnc3[nH]2)cc1
InChIKey: JEHBGPIUBMZYEI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.33, ALogP 3.94, HBA 6, HBD 2, PSA 96.97, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)Nc1ccccc1Br)CC(C)O2
InChIKey: WQFCBZIVDDJTMY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.3, ALogP 4.29, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1
InChIKey: CFQJYANOZLREKD-SVBPBHIXSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 466.59, ALogP 4.17, HBA 3, HBD 4, PSA 86.02, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)cc1
InChIKey: CPEMNAHDQHXFEV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.46, ALogP 3.69, HBA 4, HBD 1, PSA 61.46, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)o1
InChIKey: BSEBOGOHUBFRLS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 375.84, ALogP 4.13, HBA 6, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1
InChIKey: ORKZDPQPRCHWRH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 557.65, ALogP 4.99, HBA 6, HBD 2, PSA 103.23, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4cc(OC)cc(OC)c4)n3)c(OC)n2)cc1
InChIKey: UTGXXVFUEJJDGW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 419.44, ALogP 4.5, HBA 8, HBD 0, PSA 88.73, QED 0.43
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3c(c2)OCC(C(=O)N2CCCC2)O3)cc(OC)c1
InChIKey: WCFMUBLKGRGRDP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 448.5, ALogP 2.27, HBA 7, HBD 1, PSA 103.4, QED 0.72
Compound (SMILES): CN(C(=O)c1cc(-c2ccccc2O)on1)c1ccccc1
InChIKey: XQNINTDADPZVOR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.31, ALogP 3.32, HBA 4, HBD 1, PSA 66.57, QED 0.8