lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)/C(=C/c1cccn1S(=O)(=O)c1ccccc1)CN
InChIKey: BUJWUNNQVIGRBS-GXDHUFHOSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50: Purified enzyme. (Class of assay: confirmatory) [Related pubchem assays: 2143 (Summary AID (PME-1 inhibitors)), 2130 (PME-1 inhibitors in singlate), 2174 (LYPLA1 inhibitors in singlate), 2177 (LYPLA2 inhibitors in singlate), 2171 (PME-1 inhibitors in triplicate), 2291 (PME-1 inhibitors in singlate), 2233 (LYPLA1 inhibitors in triplicate), 2232 (LYPLA2 inhibitors in triplicate)]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.43, ALogP 1.07, HBA 6, HBD 1, PSA 99.23, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c1C
InChIKey: UUIICNUHHBAKMM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.53, ALogP 3.1, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: DGZVFGGEVUBXGN-JXAWBTAJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.88, ALogP 3.97, HBA 5, HBD 2, PSA 76.66, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)C2=COCCO2)ccc1Cl
InChIKey: UWSDTRUZXINCBK-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 346.79, ALogP 1.42, HBA 5, HBD 1, PSA 84.94, QED 0.89
Compound (SMILES): O=C(NCCOCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2
InChIKey: VHPACAQWSCNMHG-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 394.43, ALogP 0.82, HBA 7, HBD 3, PSA 105.48, QED 0.47
Compound (SMILES): CCCCN(CC)C(=O)CSc1nc2[nH]nc(C)c2c(=N)n1-c1cccc(Cl)c1
InChIKey: YJYZKNMADQSUNG-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.98, ALogP 3.93, HBA 6, HBD 2, PSA 90.66, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(O)n2)c(C)c1
InChIKey: CBNPQKPFLZSCJY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.47, ALogP 3.52, HBA 6, HBD 2, PSA 88, QED 0.64
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc(F)cc3)c2=O)CN(C(C)=O)CC4)c(OC)c1
InChIKey: BLMPDRSUZNIAGX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 509.56, ALogP 3.32, HBA 8, HBD 0, PSA 82.77, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)c(OC)c1
InChIKey: RJSZLTWZFNTTNT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.46, ALogP 4.71, HBA 6, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1Cc1ccccc1
InChIKey: DZDVOJSLAJRDJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.34, ALogP 3.04, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: HEDDCWXHLIABRO-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 393.87, ALogP 5.21, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): CN1C(=O)C2(c3ccccc31)N(c1ccccc1)C(=O)CS2(=O)=O
InChIKey: CTNDASMYFUFQMA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.38, ALogP 1.28, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): Cc1cccc(CN2CC=C(c3noc(CCC(=O)Nc4ccc(C)c(F)c4)n3)CC2)c1
InChIKey: XUQFJISNFBLQHV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 434.52, ALogP 4.69, HBA 5, HBD 1, PSA 71.26, QED 0.58
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIKey: MFSMSZYMVFUWRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.69, ALogP 4.59, HBA 4, HBD 1, PSA 68.02, QED 0.64
Compound (SMILES): CN1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)CC1
InChIKey: VFTZNTAQHXCTLK-QPJJXVBHSA-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 312.35, ALogP 2.61, HBA 5, HBD 0, PSA 56.3, QED 0.87
Compound (SMILES): CCCc1cc(=O)oc2cc(C)c3c(-c4ccccc4)coc3c12
InChIKey: YZTKMVPNXAMBLU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.37, ALogP 5.47, HBA 3, HBD 0, PSA 43.35, QED 0.47
Compound (SMILES): Cc1ccn2c(=O)c(NC(=O)c3cccc4ccccc34)c(C)nc2c1
InChIKey: SRXMQAKBSMYDRQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.39, ALogP 3.72, HBA 4, HBD 1, PSA 63.47, QED 0.6
Compound (SMILES): C=CCc1ccccc1OCCSc1nc(-c2ccc(C(C)(C)C)cc2)nc2cc(=O)[nH]n12
InChIKey: YEVDJOXBCVSCRP-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 460.6, ALogP 5.28, HBA 6, HBD 1, PSA 72.28, QED 0.22
Compound (SMILES): CCC(=O)N1c2ccccc2CC1C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: ZSOLPTFPLZPHMS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.45, ALogP 2.84, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): Cn1c(CNC(=O)CSc2nnc(-c3ccccc3Cl)[nH]2)nc2ccccc21
InChIKey: CTXJWGVODCBQCL-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 412.91, ALogP 3.42, HBA 6, HBD 2, PSA 88.49, QED 0.47
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)N3CCN(C4CCCCC4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: VJQSFYPPLQDZGD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535.73, ALogP 5.39, HBA 6, HBD 0, PSA 70.91, QED 0.53
Compound (SMILES): O=C(NCCc1ccccc1)c1nnc(Cc2cccc(F)c2)o1
InChIKey: SJSIEEBSGOZMLO-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 325.34, ALogP 2.77, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCC(C)c3ccccc3)cc12
InChIKey: XJSSMAIJPRXMBG-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 396.53, ALogP 5.84, HBA 2, HBD 1, PSA 34.03, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1
InChIKey: CVYSFSVARMGFLJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.42, ALogP 2.28, HBA 6, HBD 1, PSA 102.16, QED 0.71
Compound (SMILES): CC(NC(=O)CCCN1C(=O)CCn2nc(-c3cn(C)c4ccccc34)cc21)c1ccccc1
InChIKey: PXSMXHZNAMPTIJ-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 455.56, ALogP 4.44, HBA 5, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(C2CC2)o1
InChIKey: NLFFYBVTSCQGRI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.41, ALogP 4.1, HBA 5, HBD 1, PSA 71.78, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2nc3c(S)ncnc3[nH]2)cc1
InChIKey: KECAPWAPGSULDL-ZCXUNETKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.37, ALogP 1.7, HBA 8, HBD 3, PSA 139.34, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(-n2nc(C(=O)OCC)c3csc(N)c3c2=O)cc1
InChIKey: NAFHNFVHEQVFLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.42, ALogP 2.38, HBA 9, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): CCCCc1nn2c(C)c(-c3ccc(OCC)cc3)nc2s1
InChIKey: DIHBWFCXVTUOPA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.44, ALogP 4.51, HBA 5, HBD 0, PSA 39.42, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C2C(C)CCC3C(=O)N4C(CCC(C)[C@@H]4c4ccc(NC(C)=O)cc4)C(=O)N32)cc1
InChIKey: DSQXTVAJRHMQRP-OPRORAETSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 516.64, ALogP 4.65, HBA 4, HBD 2, PSA 98.82, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3ccc(C)cc3)sc(C(=O)c3ccc(C)cc3)c2N)cc1
InChIKey: JDCSJFDMJBOWBW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492.62, ALogP 5.76, HBA 7, HBD 2, PSA 98.49, QED 0.32
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-HXPAVOSYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)Nc2ccc(Br)cc2F)CC1
InChIKey: ZDYXQTMGMIVKGN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.4, ALogP 4.6, HBA 3, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1
InChIKey: MZESGTJKRSAGLZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.99, ALogP 2.99, HBA 6, HBD 2, PSA 87.63, QED 0.73
Compound (SMILES): COc1cccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c1
InChIKey: ABMGBFJCAOWPST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 472.57, ALogP 1.85, HBA 7, HBD 1, PSA 102.76, QED 0.54
Compound (SMILES): CCOc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1
InChIKey: KCZDDSOYYPUQOZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 373.48, ALogP 2.78, HBA 6, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): CCCNS(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC
InChIKey: YKAFNAXKWYOBGZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.43, ALogP 1.57, HBA 6, HBD 1, PSA 105.67, QED 0.72
Compound (SMILES): CC(C)NC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21
InChIKey: FNIFVZISWREUPP-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 355.46, ALogP 3.5, HBA 4, HBD 1, PSA 62.3, QED 0.89
Compound (SMILES): CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: NZOGECPWQGDZHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.46, ALogP 1.38, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1
InChIKey: KWXQLEBQJLMBKB-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 525.67, ALogP 5.53, HBA 4, HBD 2, PSA 82.27, QED 0.21
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: XXZQEMKPJHMGLG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.49, ALogP 3.69, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: HVRSHGREVCKSMV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.01, ALogP 4.52, HBA 6, HBD 0, PSA 66.4, QED 0.44
Compound (SMILES): Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)sc2nc(-c3ccco3)nn12
InChIKey: OEPXBZLJLKNZOU-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 400.89, ALogP 4.6, HBA 7, HBD 1, PSA 66.8, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCO4)cc1
InChIKey: AYVOCNBZNSAWFK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.51, ALogP 4.31, HBA 7, HBD 1, PSA 95.86, QED 0.39
Compound (SMILES): CCc1nc2ccccc2n1CCCCOc1ccccc1C
InChIKey: UIXXXRJMSFIXFE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.42, ALogP 4.77, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): COCCCN(C(=O)C(C)Oc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: YMDIKVBNXXAMFY-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 531.41, ALogP 2.77, HBA 7, HBD 2, PSA 119.65, QED 0.39
Compound (SMILES): CCC(C)c1ccccc1N1CC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1=O
InChIKey: YHPUSBWWVJWRIP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.54, ALogP 3.93, HBA 4, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): CCC1OC(=O)C[C@H](O)C(C)[C@@H](O[C@@H]2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)/C=C/C(C)=C\[C@@H]1COC1OC(C)C(O)C(OC)C1OC
InChIKey: JTSDBFGMPLKDCD-TYTQWNPCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 869.15, ALogP 3.34, HBA 15, HBD 4, PSA 186.15, QED 0.21
Compound (SMILES): CCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)s1
InChIKey: BQVFUXLYQOLKQR-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 432.93, ALogP 4, HBA 7, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O
InChIKey: VYEFMXBVYMEUMI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.88, ALogP 4, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccn2c1C(=O)c1ccccc1
InChIKey: PJRQAIPTRSGELH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.39, ALogP 5.02, HBA 4, HBD 2, PSA 76.6, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2c1
InChIKey: NIYAJCNNDZCAHM-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 353.47, ALogP 1.61, HBA 5, HBD 1, PSA 83.13, QED 0.84
Compound (SMILES): COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)c1
InChIKey: PFFHOOZDXSMZIP-YLAXKVQMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.45, ALogP 1.75, HBA 8, HBD 2, PSA 131.83, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)N2CCCC(C(F)(F)F)C2)s1
InChIKey: VKPHYKAHIISTHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.36, ALogP 2.59, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCCCN(C)CCCNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: ILTJLRIAMHZGQN-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 376.5, ALogP 4.15, HBA 4, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccccc1)C2
InChIKey: NYCVVWOIJVDPKB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 456.43, ALogP 5.46, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CCC(C(=O)Nc1cc(C)ccc1C)n1c(=O)c(C(F)(F)F)nc2ccccc21
InChIKey: NDZSKOHGWRXBCJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.4, ALogP 4.62, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2cncnc21
InChIKey: JPYUNYWPVCMYGP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.25, ALogP 1.39, HBA 5, HBD 0, PSA 60.67, QED 0.64
Compound (SMILES): CCCCOc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)cc1OC
InChIKey: LQYXGBAKHMXWOA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.42, ALogP 3.91, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)cc(C)c3O)nc2c1
InChIKey: WJXNLMPPYSNVBG-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 416.43, ALogP 4.84, HBA 6, HBD 2, PSA 93.82, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(CC(=O)Nc3c(C)cccc3C)c2=O)cc1OC
InChIKey: VEWRJTVJPPLYNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 586.69, ALogP 3.97, HBA 8, HBD 2, PSA 120.66, QED 0.23
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIKey: QCBBUGXNSIKUCB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.57, ALogP 3.66, HBA 6, HBD 1, PSA 102.01, QED 0.5
Compound (SMILES): Cc1n[nH]c(O)c1N=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PPPCECBGVVZDCS-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9425 nM (pChEMBL 5.03000020980835)
Descriptors: MW 281.3, ALogP 1.49, HBA 6, HBD 3, PSA 133.79, QED 0.73
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCc2ccncc2)CC1
InChIKey: PKJJMWXEUUEMGI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.39, ALogP 2.08, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: FAJSBSRCZBRZJA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.53, ALogP 2.75, HBA 9, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): O=c1c(N2CCCCC2)csc2ccc(F)cc12
InChIKey: HSCKKGQILYBRFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.34, ALogP 3.39, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cc1cccc(OCC(=O)NNC(=O)c2ccc3[nH]cnc3c2)c1
InChIKey: QISCXGNSXSBHHR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 324.34, ALogP 1.71, HBA 4, HBD 3, PSA 96.11, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4Cl)cc3n2)cc1
InChIKey: VJYRFAGAAAOHOU-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 465.26, ALogP 6.28, HBA 4, HBD 1, PSA 59.29, QED 0.39
Compound (SMILES): COc1cccc(Cc2nc3ccccc3nc2SCC(=O)Nc2cc(OC)ccc2OC)c1
InChIKey: YMGFSPNZMXLNQA-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 475.57, ALogP 4.98, HBA 7, HBD 1, PSA 82.57, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)NCCC(=O)NN1C(=O)NC2(CCCCC2)C1=O
InChIKey: KGPPWMOHUJHFDH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.42, ALogP 1.1, HBA 5, HBD 3, PSA 116.84, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccccc1
InChIKey: BQZCVLQKDCUEFD-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 424.91, ALogP 4.45, HBA 6, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCc3ccccc3O2)O1
InChIKey: JAQDGLMKQTUFFQ-LQKXBSAESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.35, ALogP 0.99, HBA 5, HBD 3, PSA 79.15, QED 0.76
Compound (SMILES): Cc1nnc(NC(=O)c2ccccc2)s1
InChIKey: KGDDBWOFFAWDJA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84