lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(Cl)s1
InChIKey: MEUZVNVVUFPGDL-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 422.94, ALogP 2.69, HBA 6, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)cc1
InChIKey: LJTIHFYSZGAAJO-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 380.49, ALogP 2.8, HBA 5, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(NC(=O)N2CC3CCCN3c3ccccc32)cc1
InChIKey: DRYULHVNAAPWCV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.97, ALogP 5.29, HBA 3, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12
InChIKey: JHOHXJYRVSLQCB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.86, ALogP -0.99, HBA 9, HBD 4, PSA 175.3, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1
InChIKey: JVDOHMRFFQQPIO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.5, ALogP 4.94, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): COc1ccc(CCNC(=O)c2csc3c2CCCCC3)c(OC)c1
InChIKey: PNTLWDBSRGHXNN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.49, ALogP 4.01, HBA 4, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)CSc2cn(CCNC(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)cc1OC
InChIKey: AQTXHKRAQXGLTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 585.65, ALogP 5.56, HBA 6, HBD 2, PSA 81.59, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3ccccc3)c3nc(C)ccc3c2=O)cc1
InChIKey: RZJJVNVMVFFBMU-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 368.44, ALogP 4.29, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccc(OC)cc1
InChIKey: DOMWJOMKBNBKDW-LALCZMHNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.53, ALogP 2.56, HBA 4, HBD 3, PSA 79.46, QED 0.63
Compound (SMILES): O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCCC(C(F)(F)F)C1
InChIKey: YSKHETZTJPMWQK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.36, ALogP 2.85, HBA 5, HBD 0, PSA 75.92, QED 0.59
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc([N+](=O)[O-])c3)c3c2cnc2ccc(F)cc23)cc1
InChIKey: MUOIKCZAONTPCD-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 398.4, ALogP 5.6, HBA 5, HBD 0, PSA 73.85, QED 0.29
Compound (SMILES): CCc1ccc(C(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Br)cc2)cc1
InChIKey: CJKNRUSLZUHMON-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 533.42, ALogP 5.26, HBA 4, HBD 2, PSA 88.26, QED 0.23
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OCc1ccccc1
InChIKey: NCTJARRCXHDRII-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.52, ALogP 2.23, HBA 6, HBD 2, PSA 107.63, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1
InChIKey: UMVPUIGYWJYKSU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.34, ALogP 4.83, HBA 5, HBD 2, PSA 79.79, QED 0.7
Compound (SMILES): CCOC(=O)C(CS)NCCN[C@@H](CS)C(=O)OCC
InChIKey: RZQNBTMGBODDSK-RGURZIINSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.47, ALogP -0.11, HBA 8, HBD 4, PSA 76.66, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2c2cn(Cc3ccccc3)c3ncccc23)cc1
InChIKey: AAHYFTQZIMLODW-DYSFMPHVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.71, ALogP 6.58, HBA 4, HBD 0, PSA 55.2, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)CSc2cc(C)[nH]c(=O)n2)cc1
InChIKey: PYVNKFXKJHERGY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.39, ALogP 1.8, HBA 4, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): CC(C)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: WCIVUARKHXXQAB-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 372.48, ALogP 3.51, HBA 4, HBD 1, PSA 35.94, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)cc1SC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: NQUJZPKVMDCICD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.64, ALogP 7.36, HBA 5, HBD 1, PSA 38.56, QED 0.31
Compound (SMILES): COc1ccc(C)cc1N(C)C(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: XSZPBMBEEKIHJS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.55, ALogP 5.12, HBA 4, HBD 0, PSA 62.74, QED 0.56
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)ccc21
InChIKey: HISNKUWZHRZPME-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.56, ALogP 2.74, HBA 4, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cn3c4c(ccc(Cl)c4c2=O)OC(C)C3)c1
InChIKey: WALGNEHCGKYRIC-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.85, ALogP 3.71, HBA 6, HBD 1, PSA 78.79, QED 0.7
Compound (SMILES): Cc1ccc(N(Cc2cccs2)C(=O)c2ccccc2Cl)cc1
InChIKey: JWRINJHUPVRHNN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 341.86, ALogP 5.56, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1Cl
InChIKey: UOGPIXLFSYTSHS-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 361.85, ALogP 4.22, HBA 5, HBD 1, PSA 60.06, QED 0.67
Compound (SMILES): Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1
InChIKey: PGBFXJODYDVMSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.98, ALogP 5.1, HBA 6, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): C=C1C[C@]23CC[C@H]4C(CO)(CO)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@H]1C3
InChIKey: MLSYHUFQDGSRNM-KZYORJDKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.47, ALogP 2.89, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CCC[C@H]1C[C@H](C(=O)NC(C(C)Cl)C2O[C@@H](SC)C(OP(=O)(O)O)[C@@H](O)[C@@H]2O)N(C)C1
InChIKey: UFUVLHLTWXBHGZ-HQBMHRNASA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 504.97, ALogP 0.51, HBA 8, HBD 5, PSA 148.79, QED 0.22
Compound (SMILES): Cc1ccc(-c2nc3sc(CCNC(=O)c4ccc(Br)o4)c(C)n3n2)cc1
InChIKey: FLVUBEPVZKONDM-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 445.34, ALogP 4.4, HBA 6, HBD 1, PSA 72.43, QED 0.49
Compound (SMILES): CC1CCC2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1
InChIKey: HULJMBBIVDHUSK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK): probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1868, 2114, 1379 ]
Measurement: Potency = 11873.4 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.42, ALogP 3.76, HBA 6, HBD 2, PSA 79.52, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)cc1
InChIKey: XKRPYRZKFDUHOW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.42, ALogP 2.49, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CSc1cc(=O)n(C)c2ccccc12
InChIKey: RPRYIFLBWBUDHE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.35, ALogP 3.72, HBA 5, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)Nc2ccc(C)cc2)CC1
InChIKey: TYGAUSZWZNKNFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.62, ALogP 4.94, HBA 4, HBD 1, PSA 78.84, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1ccco1)C1CCN(C(C)=O)CC1
InChIKey: FSJXFXGAUYBQLL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.44, ALogP 3.33, HBA 4, HBD 1, PSA 75.02, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)cc2)cc1
InChIKey: BTSOZOIZNNYIQQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.45, ALogP 3.57, HBA 7, HBD 4, PSA 133.35, QED 0.27
Compound (SMILES): O=C(O)CCCCCCCCc1cn(CN2C(=O)c3ccccc3C2=O)nn1
InChIKey: KLIKRNNSQMTCNR-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 384.44, ALogP 2.89, HBA 6, HBD 1, PSA 105.39, QED 0.47
Compound (SMILES): Cc1c(S(=O)(=O)[O-])oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.[Na+]
InChIKey: AZEZEAABTDXEHR-UHFFFAOYSA-M
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.41, ALogP 3.49, HBA 5, HBD 1, PSA 101.65, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCCc1ccccc1)c1sccc12
InChIKey: JRILGVQCEUUWKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 514.43, ALogP 4.59, HBA 8, HBD 1, PSA 89.25, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccccc3C)nc(C)c2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: RMEBKZLGRXHNRG-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 557.08, ALogP 6.88, HBA 6, HBD 2, PSA 104.11, QED 0.23
Compound (SMILES): CCNc1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIKey: OGZUAQAVQMIASM-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 269.37, ALogP 1.69, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): CC(=O)c1ccccc1S(=O)(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: MHOOVWZNBTZGOD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3260.9 nM (pChEMBL 5.489999771118164)
Descriptors: MW 478.6, ALogP 4.07, HBA 7, HBD 0, PSA 83.47, QED 0.4
Compound (SMILES): Cc1nc2cnc(Oc3ccccc3)nc2n(CCc2ccccc2)c1=O
InChIKey: HJJPBDISBJXVQB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.4, ALogP 3.53, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CC(C)C(=O)Nc1nc2c(s1)CC(C(C)(C)C)CC2
InChIKey: TWFVNRISXBXEPC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.44, ALogP 3.89, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCOC(=O)CNS(=O)(=O)Cc1ccccc1
InChIKey: BRXLJSUPZNCIOC-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 257.31, ALogP 0.67, HBA 4, HBD 1, PSA 72.47, QED 0.76
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)NCc3ccc(C)o3)nc(C)n12
InChIKey: HHXVBVRVJNXGJY-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 380.4, ALogP 2.18, HBA 7, HBD 1, PSA 90.77, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3n2)cc1OC
InChIKey: JMXMXIGLTOUGIA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 514.55, ALogP 5.38, HBA 6, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): CC1=Nc2cc(C(=O)NC3CCC(C)CC3)ccc2Sc2c(C)ccc(C)c21
InChIKey: UZRKYJUCSUHFII-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 392.57, ALogP 6.22, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(C)c1C.[Cl-]
InChIKey: UGPORETXHFPTHO-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.51, ALogP 5.59, HBA 4, HBD 1, PSA 38.03, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)c(C)c1
InChIKey: FHGIAPQFGDNWDW-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 412.51, ALogP 3.5, HBA 4, HBD 0, PSA 70.83, QED 0.66
Compound (SMILES): COc1ccc2nc(C3CCCCC3)nc(C3CCCCC3)c2c1
InChIKey: VIXXSPHYTXZGKX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2664 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.47, ALogP 5.73, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): CC(=O)SC1CC2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@]34CCC(=O)O4)C12
InChIKey: LXMSZDCAJNLERA-KWMWQTSYSA-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 = 145809.7 nM (pChEMBL 3.8399999141693115)
Descriptors: MW 416.58, ALogP 4.85, HBA 5, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: YRASDMUWFUDPGT-GHCJXIJMSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.28, ALogP 0.8, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): O=C(C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)CC1)N1CCOCC1
InChIKey: VVAUMGZUEIRDLD-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 485.58, ALogP 3.08, HBA 7, HBD 0, PSA 73.54, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)c1C
InChIKey: GSAWUVOPKAXUMK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.56, ALogP 4.97, HBA 5, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(Cc3ccccc3)S2(=O)=O)c(OC)c1
InChIKey: ZUWRKSWQODFDSX-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 405.48, ALogP 1.7, HBA 5, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccccc2Cl)N2CCc3ccccc32)cc1
InChIKey: MRCXEQDXRKDBIZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.96, ALogP 4.94, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)NCc3ccccc3Cl)c12
InChIKey: PGWLSUGRNMVTBZ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.91, ALogP 5.19, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Cc1ccc(C)c(Nc2nn3c(=O)c4ccc(C(=O)N(C)Cc5ccccc5)cc4nc3s2)c1
InChIKey: DWNPKOGTQAIIGU-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 469.57, ALogP 4.94, HBA 7, HBD 1, PSA 79.6, QED 0.39
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: BBUVORHKATTYGI-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 373.46, ALogP 4.08, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1)c1ccccc1
InChIKey: WOJKKPUZYSWAQQ-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 446.49, ALogP 3.64, HBA 8, HBD 1, PSA 102.66, QED 0.45
Compound (SMILES): Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)cc(=O)c2cc1C
InChIKey: NCDKMBDRDBJXTK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.53, ALogP 4.74, HBA 6, HBD 2, PSA 101.55, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2ccccc2C)S3(=O)=O)cc1
InChIKey: JRXZZMUFFHZYJD-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 546.67, ALogP 5.29, HBA 7, HBD 1, PSA 101.49, QED 0.24
Compound (SMILES): COC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: JPNHXOCMJZDDFE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.38, ALogP 2.53, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIKey: PBOPYUDUIDXIGW-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 434.47, ALogP 3.87, HBA 5, HBD 1, PSA 96.69, QED 0.51
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: TYDKUHXDKHTYLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.4, ALogP 4.06, HBA 8, HBD 1, PSA 116.09, QED 0.38
Compound (SMILES): CC(C)CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC(C)CC4
InChIKey: HHVAAFUPGPGCAN-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 438.62, ALogP 5.36, HBA 7, HBD 0, PSA 52.19, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC(C)c3ccco3)c2c1
InChIKey: RPNGDYZFSXTIPK-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 334.38, ALogP 4.67, HBA 6, HBD 1, PSA 76.98, QED 0.58
Compound (SMILES): COCCCNC(=O)c1ccc(CSCc2ccc(C)cc2)o1
InChIKey: XSGDZDNLGQUOCQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.45, ALogP 3.79, HBA 4, HBD 1, PSA 51.47, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1
InChIKey: XBVXAUIFDHXDLF-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 421.58, ALogP 3.64, HBA 5, HBD 0, PSA 63.68, QED 0.71
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)N1CCCCCC1
InChIKey: DKRCFLBOPVMQLV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.54, ALogP 4.5, HBA 5, HBD 1, PSA 70.99, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2cc(C)ccc2OC)c1C
InChIKey: SOOYNDGTLYROON-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 358.44, ALogP 3.7, HBA 4, HBD 2, PSA 80.42, QED 0.74
Compound (SMILES): CN(C(=O)c1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIKey: COIGXNKWRIEAKO-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.22, ALogP 1.71, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cs1
InChIKey: GEENSHWZWWBIFC-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Adhesion Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.52, ALogP 2.65, HBA 9, HBD 2, PSA 99.83, QED 0.5
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1=C(C)C(=O)OC12CCCCCC2
InChIKey: ZJOKDXAYKICPRT-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 357.41, ALogP 3.38, HBA 5, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): COc1ccc(OCCOC(=O)CNC(=O)c2cccc(C)c2)cc1
InChIKey: JMVDZVIMXMQCDU-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 343.38, ALogP 2.36, HBA 5, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): COc1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1OC
InChIKey: AMMQLMGDCNSFCI-SAPNQHFASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.5, ALogP 5.73, HBA 5, HBD 0, PSA 53.35, QED 0.35
Compound (SMILES): COc1ccccc1-c1nc2c(c(SCc3cccc(Cl)c3)n1)Cc1c(CO)cnc(C)c1O2
InChIKey: OIVMRDMKVJBSOG-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 492, ALogP 5.99, HBA 7, HBD 1, PSA 77.36, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCCc3ccc(OC)c(OC)c3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: HODNIHWZZCLUFE-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 512.57, ALogP 3.88, HBA 8, HBD 1, PSA 96.61, QED 0.34
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)cc1
InChIKey: CKKALMMCNRSERB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 393.42, ALogP 3.11, HBA 5, HBD 1, PSA 64.74, QED 0.55
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2cc(Cl)ccc21
InChIKey: MDESCHUXWOWHQJ-VGOFMYFVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c(C)n1C
InChIKey: XWQOALOBIKNYDR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.66, ALogP 4.5, HBA 4, HBD 0, PSA 62.62, QED 0.66
Compound (SMILES): CC1CC(O)[C@]2(O)[C@]13CC(=O)OC[C@@]2(C)[C@@](C)(O)C(=O)C3
InChIKey: NOHXYGXFTACADH-AXVQPJJYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.33, ALogP -0.22, HBA 6, HBD 3, PSA 104.06, QED 0.53