lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c(C)c(C)c(=O)oc2c1
InChIKey: FJNDITZORJKZER-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.88, ALogP 3.56, HBA 5, HBD 2, PSA 105.84, QED 0.54
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@@H]2SC1
InChIKey: RDLPVSKMFDYCOR-RWSFTLGLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): COc1cccc(CNc2cc(C)nc3nc(-c4ccc(C)cc4)nn23)c1
InChIKey: WMOUEWJMPZKNRC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.43, ALogP 4.03, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)NCc1cccn1Cc1ccc(F)cc1
InChIKey: RCLNGCAEWXDASS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.43, ALogP 4.17, HBA 4, HBD 2, PSA 72.36, QED 0.59
Compound (SMILES): O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2cccnc21)Nc1ccc(F)cc1
InChIKey: WWNZUJPUKGYZOE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 410.43, ALogP 2.45, HBA 7, HBD 1, PSA 85.99, QED 0.55
Compound (SMILES): CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4cccs4)C(=O)N23)cc1
InChIKey: PAEBSIVQIDAEMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 559.72, ALogP 5.3, HBA 7, HBD 2, PSA 103.23, QED 0.37
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Oc4cccc(Cl)c4)nc32)c1
InChIKey: YWBLYIPSGPSQJO-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 394.82, ALogP 3.69, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)c1c(C)oc2ccc(O)c(CN(C)Cc3ccccc3)c12
InChIKey: JYKIQKYJTNHQQF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.51, ALogP 5.64, HBA 4, HBD 2, PSA 65.71, QED 0.43
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccc(C)c3)nc1-2
InChIKey: UQCUYELXUIBFQA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.42, ALogP 4.28, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c(C)c1
InChIKey: TWFUCJXHNGJPOF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.32, ALogP 4.85, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C1C=C(N2CCCCC2)c2ccccc2C1=O
InChIKey: CJXORYYEEAJZSR-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 2.28, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCOc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: ICWVKBKVEZTROK-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 402.52, ALogP 6.31, HBA 4, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): O=C(COc1ccccc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: MKMSTHWFJCSGJX-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 368.39, ALogP 1.76, HBA 5, HBD 1, PSA 77.1, QED 0.87
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
InChIKey: HYBNSXIQNFIUGH-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 484.59, ALogP 4.9, HBA 8, HBD 2, PSA 93.96, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(NC4CC4)c3c2)cc1
InChIKey: PPOUBOLTOFWIPX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.4, ALogP 3.94, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: NOIAFRXJAOIRIO-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 293.37, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: ZKPYNOBUOKAVGC-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 468.76, ALogP 4.6, HBA 4, HBD 1, PSA 76.38, QED 0.57
Compound (SMILES): CCOc1nc(C#N)nc(N2CCOCC2)n1
InChIKey: HRQYWOOZOXTWOR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.25, ALogP -0.02, HBA 7, HBD 0, PSA 84.16, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIKey: NPIZOPRYHQNXDZ-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 402.81, ALogP 4.87, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): CCC(C(=O)Nc1ccccc1OC)n1c(C(=O)OC)cc2sc(Cl)cc21
InChIKey: KCRBCPXYBOEKOO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.89, ALogP 4.74, HBA 6, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): CC1CCCC(NC(=O)c2cccs2)C1C
InChIKey: VUCRNQVFAQHUML-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.37, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4ccc(C)cc4C)cn3n2)cc1
InChIKey: YDYCGMYIBQRPMH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 569.71, ALogP 6.78, HBA 7, HBD 1, PSA 98.06, QED 0.27
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4ccc5c(ccn5C)c4)cc23)c1
InChIKey: NSRBBQKJSDOPGK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.51, ALogP 5.77, HBA 5, HBD 1, PSA 42.74, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@H]12
InChIKey: IOKUDGNEANRFKV-NGAPZAHISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 572.7, ALogP 5.8, HBA 7, HBD 2, PSA 108.66, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2sccc2C)c(C(=O)Nc2cc(C)ccc2C)n1
InChIKey: JXGRALGMTGUYBG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 524.67, ALogP 5.31, HBA 8, HBD 1, PSA 105.4, QED 0.3
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccccc1OCc1cc(=O)n2ccccc2n1
InChIKey: JHJJITQXNYJPSX-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 420.86, ALogP 4.57, HBA 5, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): Cc1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1Cl
InChIKey: UJZKFMCHEFKTJO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.89, ALogP 2.91, HBA 7, HBD 1, PSA 68.1, QED 0.66
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4ccc(F)cc4)ccc3o2)cc1
InChIKey: PWEFGDHDHUOYQD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.39, ALogP 5.45, HBA 3, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2nc(CSc3ccccc3)c(C)o2)cc1
InChIKey: JXCCZHPJVVEUBY-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.98, ALogP 7.16, HBA 4, HBD 1, PSA 55.13, QED 0.32
Compound (SMILES): Cc1ccc(OCCn2c(COc3ccc(Cl)cc3)nc3ccccc32)cc1
InChIKey: GNSMGDIKAAAKNW-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 392.89, ALogP 5.66, HBA 4, HBD 0, PSA 36.28, QED 0.41
Compound (SMILES): COc1ccc(CCN2CCC(CNC(=O)c3cnn(-c4ccccc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: CZJQNCGVUNBWBI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 601.79, ALogP 5.68, HBA 7, HBD 1, PSA 88.93, QED 0.34
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1
InChIKey: UBJLTAPCALGKPX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.95, ALogP 6.55, HBA 5, HBD 1, PSA 45.98, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)c1
InChIKey: RHAHVYJRVFHLHX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.47, ALogP 1.04, HBA 7, HBD 1, PSA 93.41, QED 0.81
Compound (SMILES): CCCOc1cccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)c1
InChIKey: AYZYAGWYTKFPPB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.47, ALogP 5.58, HBA 3, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): COc1ccc2oc(=O)cc(CN3CCN(c4ccccc4F)CC3)c2c1
InChIKey: GRKGNAOBNMYGNG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.41, ALogP 3.26, HBA 5, HBD 0, PSA 45.92, QED 0.66
Compound (SMILES): Cc1cc(N2CCCC2)ccc1NC(=O)COc1ccccc1
InChIKey: UWSIUYZLXOOPBV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.4, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: DIIAZPUVHOTXPI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 559.73, ALogP 5.37, HBA 5, HBD 1, PSA 86.79, QED 0.38
Compound (SMILES): O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)Nc1ccc(Br)cc1
InChIKey: QORDCONPHNWLFO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.33, ALogP 5.34, HBA 4, HBD 1, PSA 51.1, QED 0.43
Compound (SMILES): Cc1nc2c(C(=O)N(C)Cc3ccccc3)cnn2c(O)c1Cc1ccc(Cl)cc1
InChIKey: YAKGDNYTXXMYAC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.9, ALogP 4.26, HBA 5, HBD 1, PSA 70.73, QED 0.52
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5cccc(OC)c5)CC4)CC3)n2)cc1
InChIKey: JTFDDGJLIXUQBU-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 477.57, ALogP 3.32, HBA 8, HBD 0, PSA 84.17, QED 0.53
Compound (SMILES): Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KQWSWLAPCOCONF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.44, ALogP 4.09, HBA 2, HBD 1, PSA 39.34, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2ccn(C)n2)cc1
InChIKey: LFZSEWXLVDCHKX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 215.26, ALogP 1.98, HBA 3, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): Cn1c(/C(C#N)=C/c2ccccc2Br)nc2ccccc21
InChIKey: GUSBTSPBNPQXOC-JLHYYAGUSA-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 338.21, ALogP 4.4, HBA 3, HBD 0, PSA 41.61, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c3ccccc32)cc1
InChIKey: LMJAUHNHEGADRV-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.44, ALogP 4.82, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): COc1ccccc1OCCCCn1c(C2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
InChIKey: QSTVKKQPXAJSMA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490, ALogP 6.08, HBA 5, HBD 0, PSA 56.59, QED 0.27
Compound (SMILES): O=C(NC1CC1)c1sc2cc(F)ccc2c1Cl
InChIKey: IVTWRUVEMNPXEE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.73, ALogP 3.59, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=S(=O)(NC1CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)C2CCCCC12)OCC(Cl)(Cl)Cl
InChIKey: ORQILLPOCQBVNP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 577.16, ALogP 3.38, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCOC)c2n1
InChIKey: OHHDIZQQOHJVMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.93, HBA 7, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(O)cc2O)c(C)n1C(C)C
InChIKey: ZEXCCBDUFPMXSH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.37, ALogP 3.14, HBA 6, HBD 2, PSA 88.76, QED 0.65
Compound (SMILES): CCOc1ccc(N)c(SSc2cc(OCC)ccc2N)c1
InChIKey: JIJJTBPMXYXKNT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.48, ALogP 4.45, HBA 6, HBD 2, PSA 70.5, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)c2c(F)cccc2F)c1
InChIKey: UKERRYQGHATEEO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.24, ALogP 3.23, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: YYDWZZCRNMLZSH-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91158 nM (pChEMBL 4.039999961853027)
Descriptors: MW 372.36, ALogP 0.01, HBA 8, HBD 0, PSA 133.12, QED 0.4
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)Oc2ccccc2)cc1
InChIKey: HYAFBNLXXDKOIC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.49, ALogP 5.49, HBA 5, HBD 2, PSA 89.8, QED 0.38
Compound (SMILES): C=C1c2cccc(OC)c2O[C@H](C(=O)OCC)[C@@H]1CC(CC)CCCC
InChIKey: VVQUIZDVHZXAEA-OHIWNTBFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.49, ALogP 5.26, HBA 4, HBD 0, PSA 44.76, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2ccccc2OC)cc1
InChIKey: OACGZVXYXBVBJU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 443.57, ALogP 5.52, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(F)cc3)[nH]2)c1
InChIKey: BGUILJZDEPOPLZ-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 425.53, ALogP 5.04, HBA 4, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NCc3cc(F)ccc3C)no2)cn1
InChIKey: BGRWNYJHNUMJBC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.37, ALogP 3.33, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C2\c3cc(OC)ccc3O[C@H](c3cccc(OC)c3)[C@H]2O)[C@H](CO)O1
InChIKey: ANGDEWPDGRHWJN-MLEWJZCJSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 467.52, ALogP 3.18, HBA 8, HBD 2, PSA 98.97, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)CSc2cc(=O)n(C)c3ccc(Cl)cc23)c1
InChIKey: FKAMAGAHGDMFPK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.88, ALogP 3.93, HBA 5, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: RJFGJDDGDHWATH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): CN(C)C(CNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1
InChIKey: BHKPVOOTZZBNHN-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 385.47, ALogP 4.53, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): Cc1ccc(CNc2nc3ccc(Cl)cc3n3cnnc23)cc1
InChIKey: CXVNPDXCSKFVPX-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 323.79, ALogP 3.85, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): CCc1ccc(N(CC)C(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)cc1
InChIKey: JSYYPJZNUMNKDM-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 434.47, ALogP 4.2, HBA 6, HBD 0, PSA 81.23, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C
InChIKey: SMPYLMAOHYYCGT-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.45, ALogP 1.97, HBA 7, HBD 1, PSA 77.73, QED 0.73
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3ccc(C)cc3)c(=O)c2c1
InChIKey: ALQOTZHISVCGAW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.57, ALogP 3.98, HBA 4, HBD 2, PSA 99.34, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)c1
InChIKey: VKMPCPRQQLAFOU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1N(C)C
InChIKey: YCMMJGWUIXQHNZ-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 468.58, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1ccccc1C)n2C
InChIKey: UHOVTABWLZFXQH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.52, ALogP 4.32, HBA 6, HBD 0, PSA 58.16, QED 0.42
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: YAXHRNXVOMSTPC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.45, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1c3ccccc3cc3ccccc13)C(=O)O)C2=O
InChIKey: BSAXSZXLQUMCMX-JOCHJYFZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.42, ALogP 3.98, HBA 4, HBD 2, PSA 111.98, QED 0.36
Compound (SMILES): Cc1c(Cl)cccc1NC(c1ccc(F)cc1)c1nnc(-c2ccccc2)o1
InChIKey: XRIJJROKNNOEDA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.85, ALogP 6.04, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): CCOC(=O)OCC1OC(c2ccccc2)C=CC1OC(=O)OCC
InChIKey: NPGAEJRNYJYPMA-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.37, ALogP 3.4, HBA 7, HBD 0, PSA 80.29, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)CCC(=O)N2CC(C)Sc3ccccc32)cc1
InChIKey: TZUDAKJKLVPJJO-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 368.5, ALogP 3.92, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1cccc(OC)c1C(=O)NCCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: KPEGHVBBBYMRAH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.9, ALogP 4.45, HBA 5, HBD 1, PSA 60.45, QED 0.63
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2
InChIKey: SZPKAUUTQJRFBE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.97, ALogP 6.17, HBA 4, HBD 1, PSA 62.55, QED 0.38
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)/C=C/c4ccco4)ccc3Cl)nc2c1
InChIKey: VTIJCQYODXQGTQ-RMKNXTFCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.82, ALogP 5.7, HBA 4, HBD 1, PSA 68.27, QED 0.46
Compound (SMILES): O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: GCPWDWWBBMJRFF-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 459.93, ALogP 5.4, HBA 7, HBD 0, PSA 90.38, QED 0.27
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: NIVSHDOWCUXCCG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 426.3, ALogP 5.86, HBA 3, HBD 2, PSA 67.01, QED 0.42
Compound (SMILES): CCCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccc(F)cc2)cc1
InChIKey: VDONEFRKQPIIEG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 511.39, ALogP 5.95, HBA 3, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(c3nc4ccccc4c4nc(-c5cccnc5)nn34)CC2)c1C
InChIKey: PIFSTTNARSPATD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 435.54, ALogP 4.28, HBA 7, HBD 0, PSA 62.45, QED 0.42
Compound (SMILES): Cc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(F)(F)F)ccc32)cc1
InChIKey: MACMMCDYLITBHI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.54, ALogP 6.52, HBA 5, HBD 0, PSA 33.95, QED 0.35
Compound (SMILES): O=C(Cn1ncc2c(Cl)cccc21)NCc1cccc(Br)c1
InChIKey: QVYADNICCQCDHX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.66, ALogP 3.77, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCC1Oc2ccccc2N(CC(=O)NCc2cc(OC)ccc2OC)C1=O
InChIKey: OYKZJLOTXIASJN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.43, ALogP 2.52, HBA 5, HBD 1, PSA 77.1, QED 0.79
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(=O)NCCc2csc3nc(-c4ccccc4C)nn23)c1
InChIKey: IGZYIXUUELZFTN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.54, ALogP 3.68, HBA 6, HBD 2, PSA 88.39, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc(C)c4)ccc3n2C(C)C)CC1
InChIKey: NBSWDVFXHNPWFN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.58, ALogP 4.45, HBA 6, HBD 1, PSA 79.7, QED 0.58