lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(CCSC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O
InChIKey: BSPORZYNABQOPO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.96, ALogP 3.03, HBA 7, HBD 1, PSA 94.47, QED 0.64
Compound (SMILES): Cn1nc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c1-c1ccccc1SC2
InChIKey: GNWJATXPJBXFNY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.5, ALogP 3.79, HBA 5, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): O=c1c2ccccc2nc(/C=C\c2ccccc2F)n1-c1ccc(O)cc1
InChIKey: FABKVBXAAMCULR-ZROIWOOFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.37, ALogP 4.4, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-MLTZYSBQSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5CC(=O)[C@H]6CC(=O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1
InChIKey: QIIPLDGFOSWORQ-VZORCSEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.63, ALogP 4.09, HBA 4, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(Cl)cc2Cl)CC(=O)N1
InChIKey: ZSSVRKRYHJCRLI-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 396.31, ALogP 4.99, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CCCc1nccn1S(=O)(=O)c1cc(Br)ccc1OC
InChIKey: YADITURSRUEXSV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.25, ALogP 2.84, HBA 5, HBD 0, PSA 61.19, QED 0.82
Compound (SMILES): O=C(Cc1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: RQMXQYNGZSKJDK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.92, ALogP 1.96, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): Cc1cccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2/C=C/c2ccc(N)cc2)c1
InChIKey: XIJFDDAJHIFRMM-KPKJPENVSA-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 445.52, ALogP 7.56, HBA 4, HBD 1, PSA 57.62, QED 0.29
Compound (SMILES): CC(NC(=O)CNC(=O)c1ccccc1Br)c1cccs1
InChIKey: ZIHHHDWQEILLFI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.27, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1cccc(C)c1)N2
InChIKey: QOJJOLPHFSXMOY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.54, ALogP 2.87, HBA 5, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3ccccc3)Cc3ccccc3)CC2)cc1
InChIKey: ULEKEHNGDDXHTH-SANMLTNESA-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 492.64, ALogP 4.05, HBA 4, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(N3CCN(c4ccc(C)cc4C)CC3)c12
InChIKey: DWIYMZXNGJYPOA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 3.96, HBA 7, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1
InChIKey: QYQDKDWGWDOFFU-DOMZBBRYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccccc3)c2=O)cc1C
InChIKey: OPBUBZOZLDZCMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.47, ALogP 4.15, HBA 6, HBD 1, PSA 86.24, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1nnc(-c2cccc(Cl)c2)o1
InChIKey: VVTIVZRHDFHAAD-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 373.87, ALogP 4.14, HBA 5, HBD 0, PSA 59.23, QED 0.61
Compound (SMILES): O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21
InChIKey: UBAJTZKNDCEGKL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.57, ALogP 4.36, HBA 6, HBD 0, PSA 45.25, QED 0.58
Compound (SMILES): CC(Nc1ccc(-c2nc(-c3ccccn3)no2)cc1[N+](=O)[O-])c1ccccc1
InChIKey: PZNHHDZRVWFHHR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.4, ALogP 4.88, HBA 7, HBD 1, PSA 106.98, QED 0.37
Compound (SMILES): Cc1ccc(Cn2c(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc3cccnc32)cc1
InChIKey: XVSWOZVEFAQKSE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.87, ALogP 4.28, HBA 6, HBD 1, PSA 102.95, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Br)c1cc(CN2CCCC2)on1
InChIKey: PMSSZKSLLXWIMA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.22, ALogP 3.29, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O
InChIKey: FSSSWERTNZAKOJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 463.51, ALogP 3.88, HBA 6, HBD 0, PSA 89.98, QED 0.39
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: DUDURQBMMBEOKP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.51, ALogP 3.22, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)COc2ccccc2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: YXVDYQYIEQORBN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.52, ALogP 3.58, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CN(C)c1ccc(C2C=C(c3ccccc3)Nc3nnnn32)cc1
InChIKey: SOWOKGYQZLNNFI-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 318.38, ALogP 2.8, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): CC(=O)c1ccc(N2C(=O)N(Cc3cc(C)ccc3C)c3ccccc3S2(=O)=O)cc1
InChIKey: QBJIHJFQFCJFPR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.52, ALogP 4.84, HBA 4, HBD 0, PSA 74.76, QED 0.55
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c2c(C)n(-c3ccc(Cl)cc3)nc12
InChIKey: MJCIVAVFNDHBOH-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.86, ALogP 4.39, HBA 7, HBD 1, PSA 91.04, QED 0.45
Compound (SMILES): O=C(O)CNc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1
InChIKey: XVXUQTHHCIRKBK-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.44, ALogP 0.72, HBA 9, HBD 3, PSA 111.86, QED 0.59
Compound (SMILES): Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: GRAJCSDSSKPLDQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.98, ALogP 4.39, HBA 6, HBD 1, PSA 99.5, QED 0.48
Compound (SMILES): N#C/C(=C/c1ccc(O)cc1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: ABOWILHEYHYDIN-STZFKDTASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.47, ALogP 6.25, HBA 4, HBD 1, PSA 56.91, QED 0.43
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2ccc(Cl)cc2c1=O
InChIKey: DEKQZICTNQEQMO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 402.81, ALogP 2.29, HBA 5, HBD 1, PSA 84.3, QED 0.71
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1nc(C)c2sc3ccccc3c2c1=O
InChIKey: LJQOEVDXEQZHEK-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 377.47, ALogP 4.18, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1ccc(CCNC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIKey: CPLHUQTYSFNXGY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.46, ALogP 4.59, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc2c(CNC3CCCC3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIKey: SZQHXWOYPQOJRZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.46, ALogP 4.87, HBA 3, HBD 2, PSA 54.26, QED 0.64
Compound (SMILES): CCCSC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)N=C1c1ccc(OC)cc1
InChIKey: CRKQQBQKTXEETM-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 442.63, ALogP 4.87, HBA 5, HBD 1, PSA 66.29, QED 0.71
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C)cc3Br)ccc21
InChIKey: YWUASCRKIVZJEK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.37, ALogP 3.47, HBA 4, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): COc1ccc(-n2ncc3c(NC4CCCC4)ncnc32)cc1
InChIKey: ILRGFUUSQBWGRX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 309.37, ALogP 3.18, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCCN(c1ccccc1CC)S(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1
InChIKey: ZXSVIVDBLRCPSD-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 426.58, ALogP 4.54, HBA 3, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)nc2-c2ccc(OC)cc2)cc1
InChIKey: GSHOBVAWVXXCJH-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 546.65, ALogP 4.69, HBA 9, HBD 1, PSA 104.69, QED 0.25
Compound (SMILES): O=C(COC(=O)c1ccccc1F)NC1CC1
InChIKey: AJHIGSWDPQHUBF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 237.23, ALogP 1.26, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1cc(NC(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)cc(OC)c1OC
InChIKey: VGIZYGQUZZAUFF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.46, ALogP 2.35, HBA 6, HBD 1, PSA 106.53, QED 0.73
Compound (SMILES): O=C(NCCS(=O)(=O)NCCc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: ZVPARRYZHJVXTN-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 376.43, ALogP 1.31, HBA 5, HBD 2, PSA 93.73, QED 0.72
Compound (SMILES): COc1cc(OC)c(NC(=O)c2cc(C(C)=O)n3ccccc23)cc1Cl
InChIKey: OCRRSANXPDTTFV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 372.81, ALogP 4.06, HBA 5, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): CCN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: DSFNLCDEJCYMDD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.42, ALogP 2.27, HBA 4, HBD 0, PSA 74.76, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)CC1
InChIKey: LVUOMJYBBRQVJW-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 495.65, ALogP 3.48, HBA 4, HBD 1, PSA 86.79, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@@]6(C)[C@@H]5C[C@@H](O)[C@]34C)N2C1
InChIKey: AANKDJLVHZQCFG-CSJJXXCMSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.65, ALogP 4.63, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)CS2
InChIKey: SRADWFULVWPJAW-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 489.5, ALogP 2.91, HBA 6, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): COc1ccc(-c2oc3ncn4nc(-c5ccc(Cl)cc5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIKey: YGCFNYMIISTRNX-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 482.93, ALogP 6.54, HBA 7, HBD 0, PSA 74.68, QED 0.28
Compound (SMILES): CCOC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: JQVKAXSYDVABJR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.48, ALogP 3.62, HBA 9, HBD 0, PSA 87.84, QED 0.25
Compound (SMILES): COc1cc(NC(=O)N2CCc3c(sc4c3CCCC4)C2c2ccccc2)cc(OC)c1OC
InChIKey: GHDOEJJWFZJROZ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.61, ALogP 5.83, HBA 5, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): CC(C)CN(C(=O)COc1ccc(Br)cc1C=O)C1CCS(=O)(=O)C1
InChIKey: GHROMOUEWPQEJX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.34, ALogP 2.31, HBA 5, HBD 0, PSA 80.75, QED 0.62
Compound (SMILES): O=C(NCCc1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: QTIIEKLIISEZDN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.44, ALogP 3.43, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): COc1ccccc1CNC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIKey: IUZXIZDIYUXQPT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.5, ALogP 2.91, HBA 7, HBD 1, PSA 91.04, QED 0.49
Compound (SMILES): COCCn1c(=O)cnc2cnc(Nc3ccccc3)nc21
InChIKey: SOMXHUBMLGQDRM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.32, ALogP 1.58, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): CCc1ccccc1NC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21
InChIKey: VUMRTKZAJYUIEJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.86, ALogP 4.69, HBA 4, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)c2ccc(Br)cc2)CC1.Cl
InChIKey: GPMZIGWNMMLIDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.26, ALogP 2.8, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)cc3C)CC2)cc1
InChIKey: KHQFESGSUZHPBU-WQLSENKSSA-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 509.63, ALogP 4.82, HBA 6, HBD 1, PSA 101.74, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: RQJXQLOUBKWWSG-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 385.45, ALogP 3.65, HBA 5, HBD 2, PSA 101.3, QED 0.7
Compound (SMILES): Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c3nnnn3c2c1
InChIKey: LPIDLOGAYLBBLH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.4, ALogP 2.45, HBA 7, HBD 0, PSA 62.45, QED 0.55
Compound (SMILES): CCc1ccccc1NC(=O)c1cnc2sc(N3CCOCC3)nn2c1=O
InChIKey: SVKGFYIABHRCIK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.45, ALogP 1.8, HBA 8, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIKey: VWWJYLOFPPAWIU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.44, ALogP 4.61, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: OMMMITOBVLETLN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.6, ALogP 2.08, HBA 7, HBD 2, PSA 130.73, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1
InChIKey: JUQSCOYTZPHGHL-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 381.43, ALogP 3.24, HBA 5, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)CN1C(=O)CC(c2ccco2)Sc2ccccc21
InChIKey: SWDKJRPLGSNMJF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.51, ALogP 4.89, HBA 5, HBD 1, PSA 71.78, QED 0.61
Compound (SMILES): CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(CC)ccc21
InChIKey: CJRBTPGHSSOCOF-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 399.51, ALogP 4.21, HBA 5, HBD 0, PSA 65.37, QED 0.6
Compound (SMILES): COC(=O)CCN(c1ccccc1)C(CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: XJIXENABQUHPBX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 438.55, ALogP 3.78, HBA 5, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): Cc1cc(C)c(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)c(C)c1
InChIKey: IUIBNLMJNNSYHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.43, ALogP 3.7, HBA 8, HBD 1, PSA 77.75, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: KBJWPPXLFYGOTN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.03, ALogP 4.03, HBA 6, HBD 0, PSA 70.91, QED 0.65
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C(CO)CO
InChIKey: FWWZSGFKIVHMED-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.52, ALogP 1.52, HBA 10, HBD 2, PSA 130.44, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)C(Cc2ccccc2)n2cccc2)c1C
InChIKey: ZDRZHWKVHKISDE-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 318.42, ALogP 4.53, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)c1ccco1
InChIKey: FQYKOQSEGCHWRK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.84, ALogP 4.34, HBA 4, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)Nc1ccc(F)cc1
InChIKey: NWFNTVMPOMDHDF-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 483.52, ALogP 5.22, HBA 4, HBD 2, PSA 63.13, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c(OC(=O)c2ccccc2Cl)c1S(=O)(=O)c1ccccc1
InChIKey: HQMQVNIYJTVWDS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.92, ALogP 4.89, HBA 6, HBD 0, PSA 78.26, QED 0.4
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: LAKHIWHSYWISDF-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 358.46, ALogP 2.44, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5Cl)sc4n3)CC2)c1
InChIKey: XLAIXJLQRSCTEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 510.02, ALogP 3.5, HBA 8, HBD 0, PSA 80.04, QED 0.4
Compound (SMILES): CCOc1ccccc1NC(=O)c1cn(C2CCCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: RFPQTBLFCYDAEO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.55, ALogP 5.65, HBA 5, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): CCC1CCc2sc(C(=O)NCC3CCCO3)cc2C1
InChIKey: YISPGWPXTZELSV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 293.43, ALogP 3.17, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cc1ccccc1Nc1oc(-c2ccccc2)nc1-c1ccccc1F
InChIKey: DOWCOUSZZIZJAK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.39, ALogP 6.2, HBA 3, HBD 1, PSA 38.06, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)NCc1ccccc1
InChIKey: IEEYOWDQQFJUNS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.95, ALogP 5.15, HBA 4, HBD 1, PSA 46.92, QED 0.42