lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(NC(=O)c2cc3c(s2)-c2ccc(Cl)cc2SC3)c1
InChIKey: ZOKBOSVSMDDLCU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.9, ALogP 5.8, HBA 4, HBD 1, PSA 52.89, QED 0.61
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: OLEZBMMHSIBJBS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 476.62, ALogP 4.84, HBA 5, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: ITJFNDOKZUXPKM-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 486.57, ALogP 4.4, HBA 5, HBD 2, PSA 118.57, QED 0.34
Compound (SMILES): COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIKey: NGGMYCMLYOUNGM-HCNIIHBUSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 25590 nM (pChEMBL 4.590000152587891)
Descriptors: MW 458.55, ALogP 3.92, HBA 6, HBD 1, PSA 97.89, QED 0.17
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIKey: UFJAIMORMYXBTD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f1(ATP) assay
Measurement: AC50 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.86, ALogP 3.69, HBA 8, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3c2=O)cc1
InChIKey: UBDCZXJKQTXXMB-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 486.55, ALogP 3.86, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1)c1cccc(C)c1
InChIKey: YLEXGDNCEAMWCK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 548.5, ALogP 4.12, HBA 4, HBD 0, PSA 78, QED 0.56
Compound (SMILES): N=C(N)N[C@H](CCC(=O)O)C(=O)O
InChIKey: RHVVRMJOHATSPD-GSVOUGTGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 189.17, ALogP -1.21, HBA 3, HBD 5, PSA 136.5, QED 0.27
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1C(F)(F)F
InChIKey: NZPNKTFXZCTOQZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 440.9, ALogP 4.69, HBA 3, HBD 2, PSA 47.61, QED 0.64
Compound (SMILES): CCCC/C=C/C(NC(=O)c1ccco1)c1ccccc1
InChIKey: FXTVZTGRYWEPAR-XYOKQWHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.37, ALogP 4.5, HBA 2, HBD 1, PSA 42.24, QED 0.6
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cnc2c(-c3ccc(OCC)c(OCC)c3)c(C)nn2c1C
InChIKey: INMBAMPRBQHGMK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 488.59, ALogP 5.14, HBA 7, HBD 1, PSA 86.98, QED 0.33
Compound (SMILES): Cc1cc(-n2c(SCc3ccccc3F)nc3[nH]ncc3c2=O)ccc1Cl
InChIKey: PPNVYLBSPDHCSH-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 400.87, ALogP 4.5, HBA 5, HBD 1, PSA 63.57, QED 0.4
Compound (SMILES): COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3ccc(F)cc3Cl)c2=O)cc1OC
InChIKey: YDHGQCKJKQAULW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 568.05, ALogP 4.55, HBA 7, HBD 1, PSA 91.56, QED 0.25
Compound (SMILES): C=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@H]23
InChIKey: FCEVNJIUIMLVML-DVZMFYIRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.38, ALogP 1.11, HBA 6, HBD 1, PSA 76.07, QED 0.41
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc1Cl
InChIKey: RCHOEPVULXKTCR-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 443.93, ALogP 5, HBA 5, HBD 1, PSA 72.8, QED 0.58
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCc3ccco3)cc12
InChIKey: XGPHGTSBJBRRFU-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 358.44, ALogP 4.83, HBA 3, HBD 1, PSA 47.17, QED 0.56
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIKey: OMQJAHMFLUOLBT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: MWZUOYNCJNKSOW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.72, HBA 5, HBD 2, PSA 90.7, QED 0.7
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1
InChIKey: WVRNTPYPZPFXAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.37, ALogP 4.77, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): CN(C(=O)CSc1ncnc2sccc12)C1CCCCC1
InChIKey: WTDAAUBEIQYWAR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.47, ALogP 3.57, HBA 5, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)c1c(C)oc2ccc(O)c(CN3CCCCCC3)c12
InChIKey: MBSYHCUMNRMHPB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.5, ALogP 5.38, HBA 4, HBD 2, PSA 65.71, QED 0.63
Compound (SMILES): O=c1c(N2CCN(c3cccc(Cl)c3)CC2)csc2ccc(Cl)cc12
InChIKey: UIHYVYDRFQTDGH-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 391.32, ALogP 4.89, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): C#CCCc1cscc1/C=[N+](\[O-])c1ccc(C(=O)OCC)cc1
InChIKey: URNSZPRCKQZBND-ODLFYWEKSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 327.41, ALogP 3.75, HBA 4, HBD 0, PSA 52.37, QED 0.2
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1
InChIKey: XYALCBZONCCXEX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 420.56, ALogP 5.91, HBA 5, HBD 1, PSA 51.22, QED 0.38
Compound (SMILES): CC1CCN(C(=O)Cn2cc(SCc3cccc(F)c3)c3ccccc32)CC1
InChIKey: MPWRVTRDRDENFK-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 396.53, ALogP 5.33, HBA 3, HBD 0, PSA 25.24, QED 0.54
Compound (SMILES): Cc1ccccc1CNc1nc(N(C)C)nc2c1cnn2C
InChIKey: XEHPDNDGKRNLHA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.38, ALogP 2.35, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(C)cc3)c2=O)OCCO4)cc1
InChIKey: NINFZQQPAWFOFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 469.54, ALogP 4.64, HBA 6, HBD 2, PSA 81.59, QED 0.43
Compound (SMILES): Cc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)c(C)c1
InChIKey: SZJBOLBYXVMFLX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 337.45, ALogP 3.92, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3cnccn3)CC2)C1
InChIKey: GIEMJBFAAKUOLB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.45, ALogP 2.45, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4cccnc4)cc23)c(OC)c1
InChIKey: LNAWZQPISHMMII-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.43, ALogP 4.32, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: YUACFCPFQJWWNX-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 514.42, ALogP 5.91, HBA 6, HBD 0, PSA 77.24, QED 0.23
Compound (SMILES): O=C(COc1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: RRPTXZBAULJDNY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.71, ALogP 5.9, HBA 3, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)c1
InChIKey: VPWCWWYJXXHJTR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2528.8 nM (pChEMBL 5.599999904632568)
Descriptors: MW 481.56, ALogP 3.78, HBA 8, HBD 0, PSA 109.54, QED 0.32
Compound (SMILES): CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)c(=O)c2cc1OCC
InChIKey: VOUUGKKHTHZMAA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 528.61, ALogP 3.5, HBA 7, HBD 1, PSA 96.87, QED 0.38
Compound (SMILES): Cc1ccc(NCc2nnc3n2CCCCC3)cc1Cl
InChIKey: BLXWYMVNDUBDDF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.8, ALogP 3.58, HBA 4, HBD 1, PSA 42.74, QED 0.94
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c1
InChIKey: SENKXHWSXCDTNF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 514.63, ALogP 5.02, HBA 5, HBD 2, PSA 118.57, QED 0.31
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(C)C(=O)O
InChIKey: BHZOQBQXELCPJM-JDPCYWKWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.58, ALogP 6.05, HBA 2, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1
InChIKey: JVEINGHALQNWKD-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 354.46, ALogP 2.13, HBA 6, HBD 1, PSA 92.26, QED 0.8
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: HKFXCMZOUFCGGX-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 332.24, ALogP 3.62, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1
InChIKey: USEKDBVHJWGNOF-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 363.46, ALogP 3.76, HBA 3, HBD 1, PSA 48.57, QED 0.77
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCCc2ccccc2)C1
InChIKey: IFXXIWZVMIXKDE-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 437.97, ALogP 4.87, HBA 4, HBD 1, PSA 58.37, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1
InChIKey: CBKAHYNGFIRUPI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.52, ALogP 4.34, HBA 7, HBD 1, PSA 68.74, QED 0.62
Compound (SMILES): CN(C(=O)CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1)c1ccccc1
InChIKey: JGLFTAZREPCHEW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.55, ALogP 5.44, HBA 5, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): CCC(C)(C)C1CCc2n[nH]c(C(=O)NC3CCCCC3)c2C1
InChIKey: CYCPGAHVQLXFHC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 317.48, ALogP 4.01, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): CN1CCCC1CCNc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: HDPRCSYTSRPGLU-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 322.41, ALogP 3.84, HBA 4, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): COc1cccc(CNC(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)c1
InChIKey: WTWABZWGEAOONR-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 426.97, ALogP 5.18, HBA 4, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)NC(=O)c2ccccc2Br)cc1
InChIKey: UVIFUMPUXYBFBQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 407.29, ALogP 3.46, HBA 4, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(Cl)c1
InChIKey: ZOJJYMIJYBOLFG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.8, ALogP 5.1, HBA 4, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): Fc1ccc(CNc2nc3c(-c4ccc(F)cc4)nnn3c3ccccc23)cc1
InChIKey: ACFHSNCMHBBDDC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.39, ALogP 4.83, HBA 5, HBD 1, PSA 55.11, QED 0.48
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(C)ccc2O)n1
InChIKey: MZPBKCISZUZYTN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.51, ALogP 4.38, HBA 7, HBD 2, PSA 118.48, QED 0.34
Compound (SMILES): CCCC(=O)Nc1cc(C(=O)NCc2ccc(OC)cc2)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CHKSHZJBPFTDMZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 501, ALogP 4.85, HBA 5, HBD 2, PSA 101.57, QED 0.44
Compound (SMILES): Cc1cc(=O)n(CC(=O)NC(C)c2ccccc2)c2c1c(C)nn2C
InChIKey: WYGPNQKBNSZNBA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 2.23, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): Cc1c(C(=O)N(C)c2ccccc2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: HJUYWCBWHDMXBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.43, ALogP 4.79, HBA 4, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc2ccc(OC)cc2)c2cccnc2)cc1
InChIKey: JZHBKEXTOUTKKN-ORQILFQMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 579.65, ALogP 6.2, HBA 7, HBD 2, PSA 115.85, QED 0.2
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)CC1
InChIKey: GNKXWBHJFBGKHL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.05, ALogP 5.46, HBA 5, HBD 0, PSA 39.68, QED 0.51
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: YSAACYLUHRCPSI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.56, ALogP 6.24, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(N)Oc2ccc(Br)cc2[C@@H]1[C@@H](C#N)C(=O)OCC
InChIKey: SXJDCULZDFWMJC-DGCLKSJQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.24, ALogP 2.36, HBA 7, HBD 1, PSA 111.64, QED 0.74
Compound (SMILES): COc1ccc(-c2oc3ccc(N4CCOCC4)cc3c2/C=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: OAQCJSGICAKXPM-NYYWCZLTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.55, ALogP 6.13, HBA 6, HBD 0, PSA 53.3, QED 0.32
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCc1ccccc1
InChIKey: IUCDQKXQBPVYLU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.39, ALogP 4.09, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)n2ncc3cc(Cl)ccc32)cc1
InChIKey: HHIMTFANOKYGLI-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 357.8, ALogP 3.88, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)N(C1CCCCC1)C1CCCCC1
InChIKey: RDOWZPRUCNSYJX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-Based Assay for Agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1): Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 1192, 373, 439 ]
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 389.52, ALogP 4.92, HBA 6, HBD 0, PSA 72.37, QED 0.65
Compound (SMILES): CCc1cccc(C)c1NC(=O)C(CC)Sc1nncn2c1cc1occc12
InChIKey: GRMBVAUPSFITTL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.5, ALogP 4.86, HBA 6, HBD 1, PSA 72.43, QED 0.47
Compound (SMILES): Nc1ccc2oc(-c3ccccc3Br)nc2c1
InChIKey: QUKTZXBKSASZIN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.13, ALogP 3.84, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CCCCN(c1ccccc1)S(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2
InChIKey: BIGSAKMBDPJKOJ-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 398.53, ALogP 4.08, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIKey: XLBIQDJITQZBMK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.54, ALogP 4.23, HBA 6, HBD 0, PSA 80.23, QED 0.42
Compound (SMILES): CN(Cc1nccs1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: PAEFKCSDRFLRMD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of Clk1 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 376.44, ALogP 4.12, HBA 7, HBD 0, PSA 60.37, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2onc3c2CCCC3)cc1
InChIKey: GFGIMYLJVKZYBE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.3, ALogP 3.11, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)NCc2ccccc2)cc1
InChIKey: WEALZMWXZGTUOL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.46, ALogP 3.07, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(OC)cc3)c2=O)OCO4)cc1
InChIKey: CAPSPKFEOAHWGX-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 485.54, ALogP 4.55, HBA 7, HBD 2, PSA 90.82, QED 0.38
Compound (SMILES): O=C1CCCC2=C1[C@H]1O[C@](c3ccsc3)(Cc3c1ccc1ccccc31)O2
InChIKey: FOXNCLKAQGPSAN-GOTSBHOMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.46, ALogP 5.41, HBA 4, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c3c2N(Cc2ccccc2)C(=O)CC3c2ccc(Cl)cc2)n1
InChIKey: IHOGGZRJYBHXCB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.97, ALogP 5.31, HBA 5, HBD 0, PSA 63.91, QED 0.42
Compound (SMILES): C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCCC1
InChIKey: DOCYIWXCRCNVKG-HNNXBMFYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.44, ALogP 4.13, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: UDAZOUXZOLJYBJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.31, ALogP 3.64, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): Cc1ccc(C)c(CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c1
InChIKey: RQYNPYGBMBIQND-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 19746 nM (pChEMBL 4.710000038146973)
Descriptors: MW 372.53, ALogP 3.87, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2nnc(C)s2)c1
InChIKey: CYMVHCVMCPRGRB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.48, ALogP 3.38, HBA 7, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2nc3ccccc3nc2N2CCCCC2)cc(OC)c1OC
InChIKey: OJBFXWCEADKJIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.49, ALogP 3.9, HBA 7, HBD 1, PSA 85.81, QED 0.64
Compound (SMILES): COc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccc(C)cc2C)cc1
InChIKey: FHFLLXUYHAONLM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.61, ALogP 4.56, HBA 8, HBD 1, PSA 114.63, QED 0.32
Compound (SMILES): O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1ccc(Cl)cc1
InChIKey: LBJQDHFEJMERKF-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 357.76, ALogP 4.07, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(C(C)=O)c3)nc21
InChIKey: GBEUKPQDLQGKPM-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 419.51, ALogP 4.32, HBA 7, HBD 1, PSA 89.77, QED 0.35
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3nc(C(C)C)oc3c2)cc1
InChIKey: PBWNDTBOLANQRT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 4.6, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NLKFEHKPNRHZDY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.43, ALogP 4, HBA 5, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)CC1
InChIKey: PPYOCVGTRBPMQM-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 456.56, ALogP 3.23, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): C=CCc1ccccc1OC[C@H](O)CN[C@]1(C)CCC[C@@H](C(C)(C)NC(=O)CBr)C1
InChIKey: RTYBGDQNUBLFSW-YOSAUDMPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.48, ALogP 3.98, HBA 4, HBD 3, PSA 70.59, QED 0.33