lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCCC1)c1ccc(F)cc1
InChIKey: GLYOTJDYRRYDOX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.98, ALogP 5.52, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(CC(C)C)C3)cc1
InChIKey: RACNEWNDLKNPSF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.45, ALogP 2.89, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCc1cccc(C)c1Nc1c(-c2ccc(SC)cc2)nc2sccn12
InChIKey: XQQFKRMBVYEUCE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.55, ALogP 6.4, HBA 5, HBD 1, PSA 29.33, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIKey: GAAURUADLZVSEH-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 509.46, ALogP 3.7, HBA 8, HBD 1, PSA 116.71, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2F)n2nc(SCc3cccc(Cl)c3)nc2N1
InChIKey: AIPCHDZSPBNKBR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 540.45, ALogP 6.94, HBA 6, HBD 2, PSA 71.84, QED 0.26
Compound (SMILES): C=C(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
InChIKey: VLSMHEGGTFMBBZ-BHNWBGBOSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 213.23, ALogP 0.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GUORCPCVVNPBOU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1OC
InChIKey: ROOXAPNLWAOCFU-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 382.49, ALogP 4.08, HBA 5, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cccc(Cl)c1)c1ccc2[nH]c3c(c2c1)CCCCCC3
InChIKey: FBLMEIDGPVNRFF-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 388.92, ALogP 5.28, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2c(C)n(C)c3ccccc23)nc2ccccc2c1=O
InChIKey: NCTOKBKKTAGIFM-WUKNDPDISA-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 421.5, ALogP 5.36, HBA 5, HBD 0, PSA 49.05, QED 0.39
Compound (SMILES): COc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)ccc1OCC(C)C
InChIKey: MAIVWSHVEZRBCD-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 437.5, ALogP 3.36, HBA 6, HBD 3, PSA 107.91, QED 0.5
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-IMTJYWFQSA-M
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CCOC(=O)C1CCCN(c2c(C(=O)c3ccc(OCC)cc3)cnc3ccccc23)C1
InChIKey: FWIDIZNLGZOMBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.52, ALogP 4.64, HBA 6, HBD 0, PSA 68.73, QED 0.4
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1
InChIKey: RPVSVTXJRLQCCC-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 388.86, ALogP 1.46, HBA 7, HBD 1, PSA 101.49, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1nsc2ccccc12
InChIKey: YQPGNFXSUHYDRB-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 365.46, ALogP 4.17, HBA 4, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc(CSc3nnc(C)n4c3cc3occc34)c(C)o2)cc1
InChIKey: DXUNNHUZJOPYFA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.47, ALogP 5.35, HBA 7, HBD 0, PSA 69.36, QED 0.39
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1
InChIKey: ALGCGZMAHOHBFT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.97, ALogP 2.95, HBA 6, HBD 3, PSA 147.67, QED 0.23
Compound (SMILES): CCSc1nc2ccccc2c(OCc2cc(C(=O)OC)ccc2OC)c1C(=O)OC
InChIKey: OKQDMNYHGITXCU-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 = 199526.2 nM (pChEMBL 3.700000047683716)
Descriptors: MW 441.51, ALogP 4.51, HBA 8, HBD 0, PSA 83.95, QED 0.37
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIKey: NSDZUQOGELDUMF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 490.6, ALogP 5.66, HBA 6, HBD 1, PSA 61.61, QED 0.38
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(C(=O)c1ccco1)CC2
InChIKey: PLDCNLKZUWHIRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.44, ALogP 3.97, HBA 3, HBD 1, PSA 65.79, QED 0.85
Compound (SMILES): Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C)CC4)o3)o2)cc1
InChIKey: HWORGLIISGOIRM-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 377.44, ALogP 4.93, HBA 6, HBD 0, PSA 75.43, QED 0.63
Compound (SMILES): Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1
InChIKey: YAQUHAGUTWROKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.21, ALogP 3.8, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: OPXFMFKDCDSXAM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.5, ALogP 3.37, HBA 8, HBD 1, PSA 91.16, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCCn1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
InChIKey: DGDRIWYPISXAGW-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 464.95, ALogP 4.88, HBA 6, HBD 1, PSA 78.15, QED 0.42
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIKey: KBRUYTFQLMMMJT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 490.56, ALogP 3.88, HBA 6, HBD 1, PSA 58.33, QED 0.38
Compound (SMILES): CCOc1cc(C2CC(=O)Nc3c2c(=O)nc(SCc2cccc(Cl)c2)n3C)ccc1O
InChIKey: RMYDHFZQCTVBRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.97, ALogP 4.3, HBA 7, HBD 2, PSA 93.45, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nccn2Cc2ccc(OC)cc2)cc1
InChIKey: SORWRFYYNUZDBU-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 425.51, ALogP 3.85, HBA 7, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): O=C(O)C(=O)O.Oc1ccccc1N1CCN(CC(O)COC2CCCc3ccccc32)CC1
InChIKey: LGBFVBHOXYPVTP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.5, ALogP 2.97, HBA 5, HBD 2, PSA 56.17, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(C)c(C)c1
InChIKey: WAPQAVPWNHUFHY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.43, ALogP 4.17, HBA 5, HBD 2, PSA 89.8, QED 0.63
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(C2CC2)c1=O
InChIKey: HNMUOXBYMSVHJX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.33, ALogP 2.57, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nn2c(=O)c3ccc(C(=O)NCc4cccs4)cc3nc2s1
InChIKey: ZVEUKGULEBDBLT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 481.99, ALogP 5, HBA 8, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): CCn1cc2nc(SCC(=O)Nc3cccc(Cl)c3C)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIKey: YKXDFZRMNUBFIY-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 502.43, ALogP 5.01, HBA 7, HBD 1, PSA 81.81, QED 0.28
Compound (SMILES): CC(C)c1cc(CN(C)C)c(O)c(C(C)(C)C)c1
InChIKey: GVUNWVGYJROCEX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.4, ALogP 3.87, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H]3[C@H](O)C=CC(=O)[C@H]3CC[C@H]2C1=O
InChIKey: QJAAXVFDOIAEEM-OWRUSBMPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.29, ALogP 0.13, HBA 4, HBD 1, PSA 74.68, QED 0.68
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCc4ccccc43)s2)c1
InChIKey: RMPOLIVOXVWPNQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 430.51, ALogP 2.62, HBA 7, HBD 1, PSA 101.49, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2cnn(-c3ccc(C)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: IFQIVKZWSNQYAW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.63, ALogP 5.23, HBA 6, HBD 1, PSA 85.69, QED 0.5
Compound (SMILES): Cc1ccccc1-c1nc2cc(NC(=O)c3cccc(OCCC(C)C)c3)ccc2o1
InChIKey: QKFJSBNJLQCIOG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.51, ALogP 6.48, HBA 4, HBD 1, PSA 64.36, QED 0.38
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H](C(=O)O)C1
InChIKey: GGMYWPBNZXRMME-HSRNZHMGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 159.14, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1ccc2[nH]c(O)nc2c1
InChIKey: GFCVAOLVOSXLIU-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 398.38, ALogP 1.19, HBA 7, HBD 4, PSA 142.64, QED 0.44
Compound (SMILES): c1csc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: MCZFZLMJGFTZMS-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 = 16343.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 311.41, ALogP 3.95, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCF)c2cccnc2)cc1
InChIKey: HXLJLXYOFUCASD-TWHANJRLSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 519.57, ALogP 4.64, HBA 6, HBD 2, PSA 106.62, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCCCC3)cc1
InChIKey: MZYDOUHOJGUWCE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.57, ALogP 6.18, HBA 5, HBD 2, PSA 63.5, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: HMCFCXLJUSZJHG-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 384.89, ALogP 4.48, HBA 5, HBD 2, PSA 71.25, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: BKYNPMDETHTNOX-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 470.48, ALogP 3.65, HBA 7, HBD 1, PSA 95.86, QED 0.43
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)cc1
InChIKey: KVSCTYHKDTWJRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 437.42, ALogP 5.03, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(CCCCC(=O)NCc2ccccc2Cl)c(=O)c2ccccc21
InChIKey: OBYDVJTTWYCWEJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 490, ALogP 4.66, HBA 5, HBD 1, PSA 73.1, QED 0.35
Compound (SMILES): CCc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2OC)cc1
InChIKey: NJCPUHAWQGXTEL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 395.46, ALogP 2.23, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)/C=C/c2ccco2)C1C
InChIKey: ISHXVBNQBLMUMA-CMDGGOBGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.37, ALogP 2.78, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3cn4c(C)csc4n3)cc2)cc1
InChIKey: IRPRMMGQXAVVMT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 4.37, HBA 6, HBD 1, PSA 80.54, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1
InChIKey: DWYKDQZHOOPEGH-DTTBIUFHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 542.65, ALogP 2.69, HBA 7, HBD 2, PSA 127.87, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cn(CC(C)C)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIKey: OINZCUINNRUTLS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.59, ALogP 4.12, HBA 6, HBD 0, PSA 59.71, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(SC)c3)c2)c1C
InChIKey: VFVALBGUBKWERE-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 470.59, ALogP 6.6, HBA 5, HBD 1, PSA 60.33, QED 0.24
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2c(C)cc(C)cc2C)cc1
InChIKey: UKVPSUGXSPUMNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.5, ALogP 5.62, HBA 5, HBD 1, PSA 77.77, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccccc3)c3c(-c4ccc(Cl)cc4)[nH]nc3n2)cc1
InChIKey: CQQIBVFFFYOHSO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.97, ALogP 5.93, HBA 4, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): Cc1cc(C(=O)CN(C)CC(=O)N2CCOCC2)c(C)n1Cc1ccccc1
InChIKey: RWIHFBQDLKEFDQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 383.49, ALogP 2.13, HBA 5, HBD 0, PSA 54.78, QED 0.69
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: VALMSYYYLWCEFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.44, ALogP 3.36, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): C[C@@H](CSc1ccccc1)CN1CC[C@H](C(C)(C)C)CCC1=O
InChIKey: OCAFWRBPNCJSCC-IAGOWNOFSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 333.54, ALogP 5.09, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCc1c(C)sc2c1CCN(Cc1ccc(F)cc1)C2c1ccccc1
InChIKey: OPFMMFUDXHCSMQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.52, ALogP 5.91, HBA 2, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): O=C(Nc1ccc2nc(SCCOc3ccccc3)sc2c1)c1ccco1
InChIKey: XLLQHXNITVYOAP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.49, ALogP 5.31, HBA 6, HBD 1, PSA 64.36, QED 0.34
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F
InChIKey: RLGLTGAAAGZUNG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.5, ALogP 3.54, HBA 5, HBD 1, PSA 65.79, QED 0.58
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCn3cccc3C2C)c1
InChIKey: YXGDPGQEOKIBEX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 2.46, HBA 4, HBD 0, PSA 59.38, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)c1cc2c(=O)n(Cc3cccs3)ccc2nc1C
InChIKey: BSFOTFCHZZTNMB-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 419.51, ALogP 3.75, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIKey: WIIZWVCIJKGZOK-IUCAKERBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.13, ALogP 0.91, HBA 5, HBD 3, PSA 112.7, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c1
InChIKey: MPEXHFJQGDIULH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 448.91, ALogP 4.14, HBA 6, HBD 2, PSA 97.12, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)cc1
InChIKey: SHPHMMKORVMVFL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 377.47, ALogP 4.56, HBA 6, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): CCOC(=O)c1ccccc1Nc1cc(C)nc2nc(-c3ccco3)nn12
InChIKey: NWUIYRYZSPYHOH-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 363.38, ALogP 3.61, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1NCc1ccc(OC(C)C)cc1
InChIKey: PAGAHGOXNOHATI-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 412.56, ALogP 4.86, HBA 4, HBD 1, PSA 67.76, QED 0.74
Compound (SMILES): O=C(CSc1nccn1Cc1ccccc1)NCc1ccc(F)cc1
InChIKey: PEENOOQTIJKQOP-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 355.44, ALogP 3.48, HBA 4, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2nccnc2N)n(-c2ccccc2)n1
InChIKey: QNVGKXARVIQGKY-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 352.35, ALogP 1.35, HBA 8, HBD 2, PSA 125.02, QED 0.66
Compound (SMILES): Cc1cc(C)cc(-n2ccn(Cc3ccc(F)cc3)c(=O)c2=O)c1
InChIKey: AIWKTEDUZIVETL-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 324.36, ALogP 2.8, HBA 4, HBD 0, PSA 44, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(OCc3cc(=O)n4ccc(C)cc4n3)cc2)c1
InChIKey: ORFZBOWSEDXAGH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.45, ALogP 4.14, HBA 5, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LSIJKEKCQFPASD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.52, ALogP 6.28, HBA 4, HBD 1, PSA 54.88, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: UJVGNGNYMXEREH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.93, ALogP 4.24, HBA 6, HBD 1, PSA 75.94, QED 0.62
Compound (SMILES): CC1CCC2C(=O)N3C(CCC(C)[C@@H]3c3cccc(N4CCOCC4)c3)C(=O)N2C1c1cccc(N2CCOCC2)c1
InChIKey: DMGHGRLXUBJTPS-QWXNFIQXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 572.75, ALogP 4.41, HBA 6, HBD 0, PSA 65.56, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2F)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: WRYVGRPIJFJAMG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.37, ALogP 5.02, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): CCc1ccc(-n2nc(CO)c(C(=O)NC)n2)cc1
InChIKey: FUYDWVKXVUWHOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.3, ALogP 0.68, HBA 5, HBD 2, PSA 80.04, QED 0.85
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2nc1Cc1ccccc1
InChIKey: ZSNVGWJSITXRMP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.57, ALogP 5.82, HBA 4, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1CCc1ccccc1
InChIKey: JMOWXLPURTUBKW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.39, ALogP 3.17, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)cc1
InChIKey: BEUSDONKJIFCHM-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 545.06, ALogP 5.61, HBA 4, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2C)cc1[N+](=O)[O-]
InChIKey: SJONSQPCNAMNIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.47, ALogP 1.97, HBA 6, HBD 2, PSA 127.64, QED 0.51
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc2nc(Cc3ccccc3)oc2c1
InChIKey: LRJDRSZZNNOWGB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.42, ALogP 4.99, HBA 4, HBD 1, PSA 64.36, QED 0.54