lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NCc2ccc(OC(C)C)cc2)sc2ncnc(N(C)C3CCCCC3)c12
InChIKey: MKQMMLFMLZIDDT-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 452.62, ALogP 5.49, HBA 6, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)c2cnc(N3CCCCC3)c3ccccc23)cc1
InChIKey: JOLDBGZDPBLNJM-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 359.47, ALogP 4.46, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)c1
InChIKey: DCARMJBOSRCRIC-UFEGOGPBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69555 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 623.63, ALogP 6.32, HBA 4, HBD 0, PSA 78, QED 0.19
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2cc3cc4ccc(OC)cc4nc3o2)c1
InChIKey: RHHAOWNGVBNQBI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.41, ALogP 3.94, HBA 6, HBD 1, PSA 82.82, QED 0.54
Compound (SMILES): COc1cc(NC(=O)CSc2nc(-c3ccc(C(C)C)cc3)no2)cc(OC)c1
InChIKey: XDKPQIRKIQYOTJ-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 413.5, ALogP 4.61, HBA 7, HBD 1, PSA 86.48, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: WRVZCWITYFGSCM-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 401.4, ALogP 3.64, HBA 9, HBD 0, PSA 117.59, QED 0.24
Compound (SMILES): CC(C)CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: YNIBBMVQLONSJS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: AFHWZVROVCEBMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.41, ALogP 3.42, HBA 7, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c(C)c1
InChIKey: DKBJWVITMKAUDT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.59, ALogP 3.68, HBA 5, HBD 1, PSA 88.48, QED 0.62
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: WBAGPOINCJTARW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.61, ALogP 5.49, HBA 5, HBD 1, PSA 92.51, QED 0.4
Compound (SMILES): CCCCC(CC)CNC(=O)c1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: FUASAORCZKVDQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.57, ALogP 3.7, HBA 6, HBD 2, PSA 102.42, QED 0.45
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CC(c1ccc(F)cc1)N1Cc2ccccc2C1=O
InChIKey: QSKLWKYUERKEKK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.91, ALogP 5.52, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2cc1OC
InChIKey: YOUASRVULBLZFE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.54, ALogP 2.59, HBA 8, HBD 1, PSA 107.06, QED 0.6
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccccc1OC(F)F
InChIKey: JEKNKHYFCKTKRE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 451.38, ALogP 2.83, HBA 8, HBD 1, PSA 120.24, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1/C=N\N=C1c2ccccc2-c2ccccc21
InChIKey: AMULTEKXIYUBCP-XKZIYDEJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.36, ALogP 4.24, HBA 3, HBD 1, PSA 62.02, QED 0.45
Compound (SMILES): COc1cccc(N2CCN(C(=O)CCc3c(C)nc4c(c3C)c(=O)n(C)c(=O)n4C)CC2)c1
InChIKey: XVKXDMNYRNRNLW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.55, ALogP 1.54, HBA 8, HBD 0, PSA 89.67, QED 0.57
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3Br)ccc21
InChIKey: SMVRFCVPVUKFRU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.28, ALogP 3.02, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: YNTMJKZTGPMHGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.44, ALogP 3.17, HBA 7, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1cc(C)ccc1C)n2C1CC1
InChIKey: JRENTISILWIKMN-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 409.51, ALogP 4.13, HBA 7, HBD 0, PSA 74.08, QED 0.36
Compound (SMILES): CCOc1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2cccc(F)c2)cc1
InChIKey: UAJABHSREIUHFZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.48, ALogP 5.43, HBA 4, HBD 1, PSA 58.22, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CCCN(c2ncnc3onc(C)c23)C1
InChIKey: SIZLSGNBOUAQRD-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 401.85, ALogP 3.44, HBA 7, HBD 1, PSA 93.38, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccccc1
InChIKey: JVJSEEQCLKBMRR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 233.22, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): c1cncc(-c2cncnc2NCc2cccs2)c1
InChIKey: XJVSEMMVEHKTFV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.35, ALogP 3.21, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2[S+]3[O-])cc1
InChIKey: HZIYSBWZONLPRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 529.02, ALogP 6.12, HBA 4, HBD 1, PSA 89.54, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1
InChIKey: ZGDRTQUBWALDIC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15100 nM (pChEMBL 4.821000099182129)
Descriptors: MW 402.39, ALogP 2.49, HBA 9, HBD 1, PSA 137.46, QED 0.36
Compound (SMILES): COc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: AWOOPFFMOZQUSA-SAPNQHFASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 449.47, ALogP 4.74, HBA 7, HBD 1, PSA 105.3, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1
InChIKey: JTOPPXPJVKFGSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Cc1ccc(-c2csc(N3CCN(c4ccc5nc(-c6ccncc6)n(CCN6CCCCC6)c5c4)CC3)n2)cc1
InChIKey: JYWGDFUPWFTBHT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 563.78, ALogP 6.34, HBA 8, HBD 0, PSA 53.32, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3c(C)cccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIKey: HWMWSQBQCFXKER-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.61, ALogP 5.9, HBA 7, HBD 2, PSA 98.49, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccc1)C(=O)C1CCCCN21
InChIKey: BYRYDMQZELUGAI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.62, ALogP 2.74, HBA 5, HBD 1, PSA 90.03, QED 0.62
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccc(C)c(Cl)c3)c(C)o2)c1
InChIKey: FCBDJBJFJOGMDH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.93, ALogP 4.17, HBA 6, HBD 1, PSA 98.5, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3ccccc3Cl)n2)cc1OC
InChIKey: KSXWIWWJSRHQRQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.82, ALogP 3.98, HBA 6, HBD 1, PSA 86.48, QED 0.66
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: IXTJWJPAUVLOHU-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 340.34, ALogP 3.21, HBA 7, HBD 0, PSA 83.68, QED 0.66
Compound (SMILES): CCCN1CCC(=O)N(CCN=[N+]=[N-])CC1
InChIKey: MIHCSIJLGIUACG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.3, ALogP 1.24, HBA 3, HBD 0, PSA 72.31, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1C
InChIKey: XRZGACQQYURVTP-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 354.45, ALogP 4.54, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(Cc1ccc(O)c(Cl)c1)Cc1ccc(O)c(Cl)c1
InChIKey: XRJQDZXKLCOTGV-DOFZRALJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 584.63, ALogP 10.08, HBA 3, HBD 2, PSA 60.77, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1
InChIKey: HAYAWZCGPORFKJ-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 510.03, ALogP 5.12, HBA 6, HBD 2, PSA 109.77, QED 0.43
Compound (SMILES): CC(C)(O)c1cc2ccc(C#Cc3ccsc3)cc2c(=O)o1
InChIKey: OPZVXHKGDPCTDW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 310.37, ALogP 3.48, HBA 4, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)NCCOCCn1c(=O)oc2ccccc21
InChIKey: XWZWCTZBAXXOHC-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 389.84, ALogP 3.39, HBA 5, HBD 2, PSA 85.5, QED 0.61
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)C12.O=C(O)/C=C\C(=O)O
InChIKey: PBZRRADJWNBPNY-NWMKAKDRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc1
InChIKey: LKJFPLOIFSLIFL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.52, ALogP 4.04, HBA 5, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)c(C)c1
InChIKey: HRLIGNZDSOUKNK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 441.6, ALogP 3.94, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCN3CCOCC3)c2n1
InChIKey: ZBGWPYXDYZQNES-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.51, ALogP 1.97, HBA 8, HBD 0, PSA 68.54, QED 0.64
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: RJUZGKGVRANSDL-CCEZHUSRSA-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 418.58, ALogP 5.33, HBA 4, HBD 1, PSA 45.47, QED 0.34
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cccc(NC(=O)c2nsc3ccccc23)c1
InChIKey: PNIDOWVJXVQLIT-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 431.52, ALogP 4.88, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CC(C)n1ncc2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(C3CC3)nc21
InChIKey: PCGVSZRRVBOKJA-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.48, ALogP 2.79, HBA 6, HBD 2, PSA 119.97, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1[N+](=O)[O-]
InChIKey: BJXKJERDIGGXCR-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 414.42, ALogP 4.16, HBA 6, HBD 1, PSA 107.13, QED 0.4
Compound (SMILES): Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1
InChIKey: GOJMYYLOKBRXOF-VAWYXSNFSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 552.67, ALogP 4.35, HBA 6, HBD 0, PSA 86.96, QED 0.45
Compound (SMILES): COC(C)C(O)(C(=O)OC1=CCN2CC[C@H](O)[C@H]12)C(C)C
InChIKey: SYBDAXBOJJGQCQ-MLSPROAXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.37, ALogP 0.28, HBA 6, HBD 2, PSA 79.23, QED 0.71
Compound (SMILES): Cc1nnc(SCc2ccccc2Cl)c2cc3sccc3n12
InChIKey: NCHOUCRBVQNWFF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.88, ALogP 5.2, HBA 5, HBD 0, PSA 30.19, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(-c2nc(-c3ccco3)no2)cc1[N+](=O)[O-]
InChIKey: DCORZZFWHZJOFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.33, ALogP 3.75, HBA 7, HBD 0, PSA 98.44, QED 0.5
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2cccc(F)c2)nc2cncnc21
InChIKey: UPFWFCUEEXAGJU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.39, ALogP 3.24, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): COc1ccc2ncc3c(-c4ccc(C)c(C)c4)nn(CC(=O)Nc4ccccc4)c3c2c1
InChIKey: YFQSILGEVCPFFD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.52, ALogP 5.52, HBA 5, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): Cc1cccc(N(Cc2cc(O)nc3ccccc23)C(=O)CCl)c1
InChIKey: OHJAABPTLPKFBQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 340.81, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21
InChIKey: JJHQLOVQABNULO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3920 nM (pChEMBL 5.4070000648498535)
Descriptors: MW 340.34, ALogP 2.73, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccccc2F)N2CCN(c3ccccc3)CC2)c1=O
InChIKey: ABRJCFLYQFDVGE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.54, ALogP 3.56, HBA 6, HBD 1, PSA 57.94, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1cc(C)cc(C)c1
InChIKey: WISLRFZUPMSSOQ-JVCXMKTPSA-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 496.52, ALogP 3.83, HBA 8, HBD 0, PSA 108.17, QED 0.27
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cc2cc(Cl)ccc2oc1=O)c1ccc(C)cc1
InChIKey: ZBRXEBDSNUEGTG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.86, ALogP 4.18, HBA 5, HBD 1, PSA 85.61, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)Nc1nc(-c2ccc(Br)cc2)ns1
InChIKey: ZAMUXFVCTSTQGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.26, ALogP 4.53, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC(C)c1ccc(C2=CC(c3cccc(Cl)c3)n3ncnc3N2)cc1
InChIKey: AANZDOQGIADGLK-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 350.85, ALogP 5.11, HBA 4, HBD 1, PSA 42.74, QED 0.71
Compound (SMILES): Cc1ccccc1OCCCCn1c(C2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
InChIKey: IXWJXOHTPMFDAH-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 474, ALogP 6.38, HBA 4, HBD 0, PSA 47.36, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)cc1Cl
InChIKey: XNXPSSUWVCWIDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.88, ALogP 4.18, HBA 5, HBD 1, PSA 71.78, QED 0.64
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)NC1CCCCC1
InChIKey: SBSLBHNJDARVND-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 466.99, ALogP 5.06, HBA 5, HBD 2, PSA 79.78, QED 0.32
Compound (SMILES): COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(OC(C)=O)c(Cl)c(C)c1C(=O)O2
InChIKey: RDBVNNMYIBVCEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.25, ALogP 4.66, HBA 8, HBD 0, PSA 97.36, QED 0.49
Compound (SMILES): CC(NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)c1ccccc1
InChIKey: WGWWXQIUMHNTEU-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 465.53, ALogP 2.95, HBA 6, HBD 2, PSA 110.41, QED 0.42
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIKey: BOPFRMKRYFLYTI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.39, ALogP 4, HBA 5, HBD 1, PSA 85.61, QED 0.53
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cn2ccn3nc(-c4ccc(OC)cc4)cc3c2=O)cc1
InChIKey: TZUPIRPEMBMRMP-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 432.44, ALogP 2.6, HBA 8, HBD 1, PSA 103.93, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1F)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: UNPWARGMHVSBKC-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 446.3, ALogP 4.93, HBA 3, HBD 2, PSA 74.85, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccs2)cc(OC)c1OC
InChIKey: HHSILLUWBYCFJF-VOTSOKGWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.37, ALogP 3.67, HBA 5, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): Cc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc5c(c4)OCO5)n4ccccc34)n2)cc1
InChIKey: JMKTWZQGLJFXAG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 453.52, ALogP 5.58, HBA 7, HBD 1, PSA 78.85, QED 0.36
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: NPLKYZDPLXZMOC-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 493.01, ALogP 3.06, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1
InChIKey: HYGHWJDOWZXABZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 2.44, HBA 6, HBD 1, PSA 63.17, QED 0.77
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NCC3CCCO3)CCCC4)oc2c1
InChIKey: IIGNZOMDRDWNPQ-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 466.56, ALogP 4.2, HBA 6, HBD 2, PSA 97.64, QED 0.59
Compound (SMILES): O=S(=O)(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: FPOHUJXJRADFSX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 488.43, ALogP 1.88, HBA 5, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): Cc1c2cnn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c2c(C)n1Cc1ccc(F)cc1
InChIKey: NEXWONFSWRXCSN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.92, ALogP 3.97, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)c(O)c([N+](=O)[O-])c1
InChIKey: HAIYABUPJWVPCY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.29, ALogP 1.88, HBA 7, HBD 1, PSA 127.05, QED 0.38
Compound (SMILES): COc1ccc(-n2ccnc(NCc3cccs3)c2=O)cc1
InChIKey: NOZBUBHKQMOQHG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 313.38, ALogP 2.91, HBA 6, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CC(=O)NC(c1cccs1)c1cc(Cl)c2ccccc2c1O
InChIKey: GLWRKEARHQYZAI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.82, ALogP 4.49, HBA 3, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIKey: LBIRJMHTQMLLSD-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 438.94, ALogP 5.56, HBA 5, HBD 1, PSA 60.45, QED 0.43
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1
InChIKey: FBNCOUYTGQCJAR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.54, ALogP 4.14, HBA 6, HBD 1, PSA 92.26, QED 0.58
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: CVVXOVKJCDRKPP-OAHLLOKOSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.35, ALogP 1.92, HBA 3, HBD 0, PSA 36.44, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1OC
InChIKey: XUPFBRZIOAUOIE-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 433.47, ALogP 2.85, HBA 8, HBD 1, PSA 100.27, QED 0.5