lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(c2c(O)cc(C)n(CCOC)c2=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: NOAQXVSVUPZXIJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 3.96, HBA 7, HBD 1, PSA 67.17, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1
InChIKey: HZVBANGQOQTJCK-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 455.58, ALogP 3.4, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(Br)cc1
InChIKey: FHYMXKLPIPEBQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.33, ALogP 5.28, HBA 5, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C[S+]([O-])c3ccccc3)o2)CC1
InChIKey: CMXMCKQYAPZGEN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.97, ALogP 4.51, HBA 4, HBD 0, PSA 59.75, QED 0.55
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)s3)nc12
InChIKey: WLYBNWYBGDQSRT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.97, ALogP 4.92, HBA 5, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-SBRYWEOASA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1Cl
InChIKey: NURVWFRKCPLSFP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.79, ALogP 3.74, HBA 5, HBD 1, PSA 77.13, QED 0.6
Compound (SMILES): C[C@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-IBGZPJMESA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(Br)cc3)c2=O)CCC4)cc1
InChIKey: HEXQIYSDTBTMCD-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 509.43, ALogP 4.91, HBA 6, HBD 0, PSA 61.07, QED 0.36
Compound (SMILES): Clc1ccc(CNc2cc(-c3ccccc3)nc3nncn23)cc1
InChIKey: NSPDFCVIWMUHRC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCCC3)c2=O)CC1
InChIKey: GQHPXJOCBACHHW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.63, ALogP 2.57, HBA 7, HBD 1, PSA 93.41, QED 0.6
Compound (SMILES): Cc1ccc(S[C@@H](CCN2CC[C@H](C(C)(C)C)CCC2=O)c2ccccc2)cc1
InChIKey: ZIWLVNLLFFCICD-VWNXMTODSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.64, ALogP 6.89, HBA 2, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccc2nc(SCCOc3ccc(C)cc3OC)sc2c1
InChIKey: HSFZXYNPAXLINW-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 402.54, ALogP 5.13, HBA 6, HBD 1, PSA 60.45, QED 0.42
Compound (SMILES): CCCCC(=O)OC1=C(C(=O)c2ccccc2)N(CC)S(=O)(=O)c2ccccc21
InChIKey: FDHGHQGHLJHPNW-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 413.5, ALogP 4, HBA 5, HBD 0, PSA 80.75, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Oc2cc(-c3ccc4c(c3)OCO4)cc(=O)c3c(C)oc(C)c23)cc1
InChIKey: OINZYOIIEKBFCQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.44, ALogP 5.03, HBA 7, HBD 0, PSA 84.2, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: IMUMMPXZJVKSJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.46, ALogP 3.19, HBA 6, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=S)[nH]c3cc(C)ccc32)cc1
InChIKey: POSQJDFTCQWBGS-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2333]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 318.42, ALogP 3.55, HBA 4, HBD 1, PSA 54.86, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1O
InChIKey: BOSNXIVSWMAEFC-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 379.41, ALogP 4.04, HBA 5, HBD 2, PSA 88.76, QED 0.6
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: IUWLVODOLJPCEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.47, ALogP 1.67, HBA 9, HBD 1, PSA 104.66, QED 0.54
Compound (SMILES): C=CC[C@@H]1C=C[C@@H](O/N=C\[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC)[C@@H](CO)O1
InChIKey: OLHAANQFBWJFET-IGAWAFPBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.62, ALogP 2.66, HBA 8, HBD 2, PSA 123.52, QED 0.18
Compound (SMILES): Cc1ccc(-c2cnc(NCc3c(F)cccc3Cl)n2C)cc1
InChIKey: QQTRLGFVPIADFG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.81, ALogP 4.8, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): COc1ccc(CCNc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1
InChIKey: SSGPSMKULXBUMD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.85, ALogP 4.13, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): CC(Nc1ncnc2c1cnn2-c1cccc(Cl)c1)c1ccccc1
InChIKey: QTLPEXDDJSVWCZ-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 349.83, ALogP 4.64, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)Nc4cc(C)cc(C)c4)cc3nc2s1
InChIKey: OUYVFPHCSVUQQJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.57, ALogP 5.48, HBA 7, HBD 2, PSA 88.39, QED 0.36
Compound (SMILES): O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1
InChIKey: XHCADAYNFIFUHF-YADOHIMWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.28, ALogP -1.32, HBA 9, HBD 5, PSA 149.82, QED 0.43
Compound (SMILES): CCN(C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C)c1cccc(C)c1
InChIKey: XUIIRFQYDOBVHH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.54, ALogP 3.75, HBA 4, HBD 0, PSA 62.62, QED 0.63
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)Nc1ccc(F)c(Cl)c1
InChIKey: HMWITZDLXJGHIO-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 491.37, ALogP 5.7, HBA 4, HBD 1, PSA 68.17, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3C2c2ccc(CC)cc2)cc1
InChIKey: YITAKHDSVWIGOT-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 451.53, ALogP 5.57, HBA 4, HBD 1, PSA 75.29, QED 0.39
Compound (SMILES): COC1=CC(=O)C(C(=O)c2ccccc2)=CC1=O
InChIKey: KCINGKZYPYEEGX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.23, ALogP 1.48, HBA 4, HBD 0, PSA 60.44, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(O)cc3)n2)cc1OC
InChIKey: VHNUHBHXSBCRKD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.45, ALogP 4.62, HBA 7, HBD 2, PSA 93.57, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1nccc(N(C)Cc2ccco2)n1
InChIKey: PVHOVGGARBQLPO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.32, ALogP 2.98, HBA 6, HBD 0, PSA 68.19, QED 0.73
Compound (SMILES): COc1ccccc1-c1cncnc1Nc1ccc(F)cc1
InChIKey: PIULBSRRYDCONY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.32, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3ccncc3)CC2)C1
InChIKey: NVNPANRTKGWPKU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.46, ALogP 3.06, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): Cc1ccccc1CNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O
InChIKey: LKCMSJDDTPCVJL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.52, ALogP 4.32, HBA 5, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): CCCOc1ccc(C(=O)N(Cc2cccs2)c2ccc(C)cc2)cc1
InChIKey: LHWNVQRUHPJHIF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.5, ALogP 5.69, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIKey: DNYSZDBVOMHURN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.47, ALogP 4.42, HBA 6, HBD 1, PSA 102.68, QED 0.33
Compound (SMILES): O=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12)Nc1ccc(F)cc1
InChIKey: UELWINMIBYCGTF-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 385.38, ALogP 2.55, HBA 7, HBD 2, PSA 105.29, QED 0.51
Compound (SMILES): Cc1ccc2occ(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIKey: PZNJVTOMMIESEM-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 368.86, ALogP 4.29, HBA 3, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): COc1cccc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)c1
InChIKey: DGDREDSFOWNCSO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.52, ALogP 4.04, HBA 5, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(c2ccc(-c4ccccc4)cc2)C3)cc1
InChIKey: HGMNYXQXZSTYQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.53, ALogP 5.1, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): COC(=O)CC1C(C)(C)C(O)C2CC3=C4CC(O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: CNSUXOYAIZBGRY-OXGJXZAPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.58, ALogP 3.95, HBA 7, HBD 2, PSA 106.2, QED 0.51
Compound (SMILES): COc1cc(NC(=O)CN2c3ccccc3S(=O)(=O)c3ccccc32)cc(OC)c1
InChIKey: YZIQKUDLQKDEJS-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 424.48, ALogP 3.63, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: OJDKKFNXFZCKEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.43, ALogP 5.04, HBA 4, HBD 0, PSA 49.33, QED 0.58
Compound (SMILES): CC(C)(C)n1cnc2cc(NCc3ccccc3Cl)ccc21
InChIKey: YHYKLBKNEWNXNZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.83, ALogP 5.06, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): Cc1coc2cc3oc(=O)c(CCC(=O)NCc4ccccn4)c(C)c3cc12
InChIKey: IDYLZBMYUOISRS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.41, ALogP 3.8, HBA 5, HBD 1, PSA 85.34, QED 0.54
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: ZSMGUBAFVXQMOV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.38, ALogP 4.6, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3F)CC1)CCS2
InChIKey: PAESDACETWJZKB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.62, ALogP 2.34, HBA 6, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(N(C)C)cc3)sc3c2CCCC3)c1
InChIKey: NTIFNMCXAGKYSR-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 465.62, ALogP 5.57, HBA 6, HBD 2, PSA 62.83, QED 0.46
Compound (SMILES): COc1cc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccc(C)cc2)cc(OC)c1
InChIKey: RVIKOXWDCKYBLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.52, ALogP 5.18, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCCc1ccccc1
InChIKey: MFYBUVXWWSFDNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 517.05, ALogP 5.37, HBA 5, HBD 1, PSA 74.13, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: FQDRCVWKTHHUHQ-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 406.43, ALogP 4.81, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc3nc(O)c(O)nc3cc2C)cc(OC)c1OC
InChIKey: ZBWYSMWQNDKNTK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.43, ALogP 2.18, HBA 9, HBD 3, PSA 140.1, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-c2ccc3cc(C45CC6CC(CC(C6)C4)C5)c(O)cc3c2)cc1
InChIKey: YSGDXEKQTNMRQN-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 398.5, ALogP 6.38, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)CCC[C@H]1C
InChIKey: CZMBERDVJZITHJ-LMBXLPTJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.58, ALogP 2.73, HBA 7, HBD 1, PSA 90.93, QED 0.54
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1C#Cc1ccccc1
InChIKey: SOOYVNXZKZVAKT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.44, ALogP 4.9, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIKey: PMJMMDJEYLHQHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.5, ALogP 3.42, HBA 4, HBD 0, PSA 52.27, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc3nonc3nc2Nc2cccc(C)c2C)cc1
InChIKey: UQDVLBYTPSVSQY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.43, ALogP 4.29, HBA 9, HBD 2, PSA 115.06, QED 0.45
Compound (SMILES): CCCCn1c(=N)n(CCOc2ccccc2OC)c2ccccc21
InChIKey: SKEYWFVHTUBBHY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.44, ALogP 3.81, HBA 5, HBD 1, PSA 52.17, QED 0.68
Compound (SMILES): COc1cc2oc3ccccc3c(=O)c2cc1OC
InChIKey: FWCWUPRCWDSQEN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.26, ALogP 2.96, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc21
InChIKey: DAXOLMLWYIMQGU-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 421.5, ALogP 2.76, HBA 6, HBD 0, PSA 64.01, QED 0.61
Compound (SMILES): COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccco3)cc2s1
InChIKey: GTXHWKQNAZMCJO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.55, ALogP 5.63, HBA 7, HBD 1, PSA 73.59, QED 0.28
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O)c(C=O)c12
InChIKey: WNBGEQYHSUPDGN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1439 nM (pChEMBL 5.840000152587891)
Descriptors: MW 389.2, ALogP 4.56, HBA 5, HBD 1, PSA 76.74, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: DPAYJYXXYKGNBL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.93, ALogP 4.69, HBA 7, HBD 1, PSA 98.25, QED 0.47
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc4c(c3c2)CCCC4)cc1C
InChIKey: IEJOMFKZTCIUJU-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 369.49, ALogP 5.04, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): CCC1CCc2nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(N)c3cc2C1
InChIKey: VEPNNMBVLNICDL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.47, ALogP 5.66, HBA 4, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCN(C)CC3)nc(C)nc21
InChIKey: CJZKZJFENHVABN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.46, ALogP 3.1, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@@H]12
InChIKey: CNIVQYNHMXWFBJ-MSSVTEBBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.48, ALogP 1.32, HBA 6, HBD 2, PSA 99.43, QED 0.33
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C2COc3ccccc3C2)CC1
InChIKey: WGIYBIKCIKDZQN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.98, ALogP 3.53, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CCn1cc(C(=O)Nc2ccc(C(C)C)cc2)c2cc(OC)c(OC)cc2c1=O
InChIKey: SALRCJZNQRIHLQ-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 394.47, ALogP 4.41, HBA 5, HBD 1, PSA 69.56, QED 0.67
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H]5CO[C@@H](C)O[C@H]5[C@@H](O)[C@@H]3O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-ZCKQNBELSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(OC(C)=O)[C@]3(C)C2CC[C@@]2(C)C(c4ccoc4)OC(=O)C4O[C@]432)C1(C)C
InChIKey: ODLCLZLDYDHRGT-IFQSDXLDSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 586.68, ALogP 4.69, HBA 10, HBD 0, PSA 130.87, QED 0.28
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC(=O)OC)C(=O)N2C1=O
InChIKey: QJJAORRSKDSVDO-DNFSTRJWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.45, ALogP 0.46, HBA 7, HBD 0, PSA 121.37, QED 0.36
Compound (SMILES): Cc1ccccc1CCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIKey: NMNCXCPYTRQGMW-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 436.52, ALogP 3.98, HBA 5, HBD 1, PSA 68.4, QED 0.44
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@@H]3CC[C@@H]2C(=O)N1C[C@@H]1CCCO1
InChIKey: SZBWPRXTBVEWOM-MHNXEAHTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.51, ALogP 1.49, HBA 7, HBD 2, PSA 108.66, QED 0.53
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: XWHHYOYVRVGJJY-MRVPVSSYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 183.18, ALogP 0.78, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)c1
InChIKey: YHRROJMJFCFGAZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 451.51, ALogP 2.72, HBA 7, HBD 3, PSA 122.19, QED 0.38
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: WGVNFAGVGCKLHJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.57, ALogP 4.21, HBA 6, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N(C)c4ccccc4C)oc3nc2c1
InChIKey: OJMZYVAVJRLTEC-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 330.39, ALogP 4.87, HBA 3, HBD 0, PSA 46.34, QED 0.53
Compound (SMILES): Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C(F)(F)F)nc4ccccc4n23)cc1
InChIKey: SHJDTRBBEZFRID-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.41, ALogP 4.03, HBA 6, HBD 0, PSA 61.3, QED 0.4
Compound (SMILES): COc1ccc(C2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Nc2ccccc2)cc1
InChIKey: JUJBETOIWRNHAG-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 427.5, ALogP 5.36, HBA 3, HBD 2, PSA 66.59, QED 0.46
Compound (SMILES): CC(C)NC(=O)N1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1
InChIKey: WUGKCBIITLLNIH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.48, ALogP 2.46, HBA 3, HBD 1, PSA 57.58, QED 0.89
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: QIKOKVRSHHNPQV-MYGLTJDJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.51, ALogP 3.45, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1
InChIKey: YTMLISXFXWBIGN-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 449.55, ALogP 5.88, HBA 2, HBD 2, PSA 61.12, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)o2)cc1
InChIKey: ZBPSQZSQVYGCFA-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 446.96, ALogP 5.22, HBA 6, HBD 0, PSA 72.64, QED 0.53