lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)c1
InChIKey: DPNOOQNHFZRPGX-STZFKDTASA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 421.5, ALogP 5.55, HBA 4, HBD 1, PSA 67.05, QED 0.33
Compound (SMILES): O=c1cnc2cnc(Oc3ccccc3)nc2n1Cc1cccs1
InChIKey: AGAINYKORDFPCM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.38, ALogP 3.09, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(C3CC3)c2n1
InChIKey: XXGDWOOMPYLCJO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.26, ALogP 0.59, HBA 6, HBD 0, PSA 63.91, QED 0.76
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)cc1
InChIKey: HTJDMNPQQKJLRS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 551.65, ALogP 4.94, HBA 8, HBD 1, PSA 98.46, QED 0.26
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3c(-c4ccc5c(c4)OCO5)noc3-c3ccsc3)cc2)nc2ccccc12
InChIKey: YJLRLBPNNUFJEB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 518.55, ALogP 7.38, HBA 7, HBD 1, PSA 94.68, QED 0.25
Compound (SMILES): CSc1ccc(CCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1
InChIKey: VUEWWOOBQZTAOP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 451.62, ALogP 4.78, HBA 6, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4cc(F)ccc4oc3=O)[nH]c2c1
InChIKey: OKWWGBLRKCUUQI-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 324.27, ALogP 3.17, HBA 4, HBD 2, PSA 96.19, QED 0.55
Compound (SMILES): COc1ccc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc1
InChIKey: BZNBKJUSJPQYPH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.29, ALogP 2.86, HBA 5, HBD 0, PSA 53.99, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-]
InChIKey: AJQWOUVFEBQHAN-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.65, ALogP 7.74, HBA 0, HBD 0, PSA 0, QED 0.2
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Oc4ccccc4)nc32)cc1
InChIKey: TZQZZCNKFCEGOS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.35, ALogP 2.98, HBA 7, HBD 0, PSA 79.13, QED 0.57
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(O)c3n2)c(Br)cc1O
InChIKey: YOCHPEADEQUVAH-SOFGYWHQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.22, ALogP 4.59, HBA 4, HBD 2, PSA 62.58, QED 0.71
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: KLHNCJBQJMQVFV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.89, ALogP 5.5, HBA 5, HBD 2, PSA 71.25, QED 0.54
Compound (SMILES): CC(=O)NCCNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: QNCGHYCNQZHMNV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.31, ALogP 2.71, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CC1CCCCN1c1nc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12
InChIKey: YWAWBODWGXXKGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.52, ALogP 5.97, HBA 3, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): COc1ccccc1C1c2c(-c3ccc(Cl)cc3)n[nH]c2C(=O)N1c1ccc(C)cc1
InChIKey: NZALAYHRGNGCSX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.91, ALogP 5.8, HBA 3, HBD 1, PSA 58.22, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)CC(C)O2
InChIKey: IDKPYUNFLBXEST-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 425.57, ALogP 4.42, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1ccc(C)c2c1NC(C(=O)O)C1CC=CC21
InChIKey: UFDYDBRQKBXJOW-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.31, ALogP 2.84, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1ccc(CSc2nc3ccncc3n2Cc2nc(-c3ccccc3C)oc2C)cc1
InChIKey: OHJSBYJLNYYCGM-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 440.57, ALogP 6.35, HBA 6, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C\[C@H]2C)cc1
InChIKey: HXGKVBIPDUANLN-YGXJXQCESA-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 506.62, ALogP 3.05, HBA 7, HBD 2, PSA 127.87, QED 0.48
Compound (SMILES): CC1CN(C(=O)N2CCC(C(=O)NCc3ccccc3F)CC2)c2cc(Cl)ccc2O1
InChIKey: JULIYEPFFXYGQD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.92, ALogP 4.21, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C3CC3)c2n1
InChIKey: RSZRYHJKQLXECW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.29, ALogP 2.48, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-DSRPYOOMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc4c(cc23)OCO4)C1
InChIKey: NNUZNYASRIIWFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.27, ALogP 3.32, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2)cc1
InChIKey: JXLBQENINAJNRW-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 463.52, ALogP 4.07, HBA 8, HBD 1, PSA 99, QED 0.41
Compound (SMILES): O=C(NNc1ncnc2c1cnn2-c1ccccc1)c1cccc(Cl)c1
InChIKey: FGDPYFMDZPRTQH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.8, ALogP 3.23, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): Cc1nn(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2c1sc1ccccc12
InChIKey: XRUORBDFLYDBEV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.97, ALogP 4.71, HBA 5, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIKey: VQAYFKKCNSOZKM-GZCUOZMLSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): OC[C@@H]1[C@@H](c2ccccc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: PERINXWIFSPQGV-NHCUHLMSSA-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 346.41, ALogP 4.19, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1
InChIKey: NEQDFNMCCBJOHG-VLCBYWEKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 556.73, ALogP 4.25, HBA 8, HBD 1, PSA 110.19, QED 0.18
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(I)c12
InChIKey: HVUFAUWNDAFJOR-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 incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.21, ALogP 1.97, HBA 8, HBD 0, PSA 69.38, QED 0.5
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: OKUUEOCCGDFCNP-WOJGMQOQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.43, ALogP 6.23, HBA 4, HBD 1, PSA 70.93, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(C(=O)OC)cc2)cc1
InChIKey: NFCMUHNNJDNPFT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.47, ALogP 4.38, HBA 7, HBD 1, PSA 114.73, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCc3ccccc3C2)cc1
InChIKey: AXCAFTGKYWQMTC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.94, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3Br)c12
InChIKey: UZTGBDSCBZUXBJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.31, ALogP 3.8, HBA 8, HBD 0, PSA 69.38, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(N(C)C)c2c1
InChIKey: WRRMVHAYBRGADJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.32, ALogP 2.97, HBA 5, HBD 0, PSA 55.05, QED 0.71
Compound (SMILES): O=C(O)/C=C/C(=O)c1ccc2c(c1)CCc1ccccc1-2
InChIKey: DZRPKYLCYLWFLO-MDZDMXLPSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 278.31, ALogP 3.28, HBA 2, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UAFBKVQGPQIYQC-FIYUJZNDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 535.59, ALogP 3.86, HBA 5, HBD 0, PSA 71.85, QED 0.43
Compound (SMILES): CC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1N
InChIKey: SHXVJSFOJHMEEQ-SGIHWFKDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 153.27, ALogP 2.02, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): COc1cccc(-c2nc(NCc3ccc(OC)cc3OC)c3ccccc3n2)c1
InChIKey: HXNYBHRKWLONAF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(I)=C/[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIKey: XBOZNGGZQULEMN-AWRTUYFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 598.44, ALogP 6.03, HBA 5, HBD 2, PSA 93.73, QED 0.23
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ccc(Cl)cn12
InChIKey: QYUKRDYQAFHWFV-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 418.93, ALogP 5.54, HBA 5, HBD 1, PSA 41.8, QED 0.47
Compound (SMILES): CCCN1CCC[C@H](c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21
InChIKey: QLHOQDDCLUVZKA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.41, ALogP 1.19, HBA 8, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIKey: CDBIFXIBDWEFQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.39, ALogP 3.8, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CCC(=O)N[C@@H]1CCc2cccc(OC)c2C1
InChIKey: RVIGBTUDFAGRTQ-LLVKDONJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.31, ALogP 2.08, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccco2)n1
InChIKey: BDLRNICUDARSBG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.92, ALogP 3.75, HBA 6, HBD 0, PSA 93.37, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(CC)cc2)cc1
InChIKey: WFJLFBQLTHWGEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.56, ALogP 5.63, HBA 5, HBD 1, PSA 75.29, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)ncn3-c2ccc(C)cc2C)cc1OC
InChIKey: RXMHECOAFUNQBJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.52, ALogP 4.63, HBA 5, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1cccc(Cl)c1
InChIKey: JLCUCVSXEOVDHV-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 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)c(OC)c1
InChIKey: MKEDWZWLXPWXPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.49, ALogP 4.24, HBA 7, HBD 2, PSA 103.19, QED 0.43
Compound (SMILES): O=P1(O)Oc2c(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)O1
InChIKey: RLPAIZCRXBEKDM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 500.49, ALogP 8.87, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CCOc1ccc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)cc1
InChIKey: QQTNDBVGULDYPS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.47, ALogP 4.44, HBA 5, HBD 1, PSA 61.08, QED 0.48
Compound (SMILES): CC(C)CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: KJOVURTYEQDXQZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.49, ALogP 3.74, HBA 6, HBD 0, PSA 94.31, QED 0.6
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: CZXZFHGCGMJLDC-LJQANCHMSA-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 447.47, ALogP 3.92, HBA 8, HBD 1, PSA 91.16, QED 0.48
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: ARKFBUXVGMZIKT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.86, ALogP 3.81, HBA 6, HBD 1, PSA 105.02, QED 0.48
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCN3CCCC3)c2n1
InChIKey: LMFZFUNNKMCXDV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.51, ALogP 2.73, HBA 7, HBD 0, PSA 59.31, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(CCC#N)c3n2)c1
InChIKey: CHYCPHNXHGMPBZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.36, ALogP 2.16, HBA 8, HBD 1, PSA 105.72, QED 0.76
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: VBSOSHSQUNKBIU-SNVBAGLBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.34, ALogP 0.74, HBA 7, HBD 0, PSA 73.14, QED 0.83
Compound (SMILES): COc1cc2c(Cc3c4c5c(cc(OC)c(OC)c5c5c(OC)c(OC)ccc35)CCN4C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: RUOFHNQGXSNLHB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 718.85, ALogP 7.94, HBA 10, HBD 0, PSA 80.32, QED 0.13
Compound (SMILES): COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCCCOC(C)C)cc3nc2s1
InChIKey: XAOSFITYJFULJI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 467.55, ALogP 3.6, HBA 9, HBD 2, PSA 106.85, QED 0.36
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: QNWAJVPERWMXJQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.37, ALogP 3.11, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCc2cccc(OC)c2)CC1
InChIKey: DADCJMIGULQSPQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.65, ALogP 3.94, HBA 5, HBD 1, PSA 88.07, QED 0.63
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1/N=C\c1ccccc1O
InChIKey: HYTXEOFJVZEFSX-ZDLGFXPLSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 269.34, ALogP 4.28, HBA 3, HBD 2, PSA 52.82, QED 0.82
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-AWEZNQCLSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)n1
InChIKey: UAUDNBHQZLVOTM-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 498.95, ALogP 4.56, HBA 7, HBD 2, PSA 131.26, QED 0.36
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3Cc2ccc(F)cc2)C1
InChIKey: UJPSUWMUFYQXCH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.56, ALogP 3.56, HBA 6, HBD 0, PSA 64.31, QED 0.44
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C4CC4)c3n2)c1
InChIKey: DDPRPTZODSTNNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.41, ALogP 4.22, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): Cl.NC(=O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: JCJDLPUASJEVRN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.36, ALogP 2.28, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): COc1ccc(CSc2nc3ccncc3n2Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)cc1
InChIKey: RZBTZDHWOMTELG-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 502.6, ALogP 5.76, HBA 9, HBD 0, PSA 84.43, QED 0.24
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(OC)nc32)c1
InChIKey: XAPSNIAXMUMVLR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.46, ALogP 3.41, HBA 8, HBD 0, PSA 84.06, QED 0.43
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3nc(SC(C)C)ncc3Cl)sc2c1
InChIKey: WNXKUAWTPVUVKG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 408.94, ALogP 4.89, HBA 7, HBD 1, PSA 77, QED 0.46
Compound (SMILES): C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1
InChIKey: KVNQZVOXEZCBRJ-PECRYQBZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 474.65, ALogP 6.97, HBA 6, HBD 0, PSA 63.75, QED 0.27
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: FLVVNSBDSDHECI-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.48, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)Nc3ccc(F)cc3)o2)cc1
InChIKey: URRMXIJGBHNTLK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 496.59, ALogP 5.66, HBA 6, HBD 1, PSA 89.27, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sc4ccccc4c32)c1
InChIKey: QOIOQJOVQSJUOI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.53, ALogP 4.21, HBA 7, HBD 1, PSA 82.33, QED 0.39
Compound (SMILES): CCOc1ccc(-c2ccc(CO)o2)cc1N
InChIKey: YXYWXQFOEXAMRV-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 233.27, ALogP 2.42, HBA 4, HBD 2, PSA 68.62, QED 0.8
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCC4)c(=O)c3c2)cc1
InChIKey: IXVKOQDTRKXQNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.59, ALogP 4.51, HBA 4, HBD 3, PSA 108.13, QED 0.5
Compound (SMILES): Fc1cccc(-c2nnn3c2nc(NC2CCCCC2)c2ccccc23)c1
InChIKey: KZOQNTZGQJMJGV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.42, ALogP 4.83, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): Nc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1Cl
InChIKey: ZVNGHTIRSFCPFO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.15, ALogP 3.61, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1
InChIKey: RGSUZUQISVAJJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.28, ALogP 2.56, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): Cn1c(CNc2ccc(Br)cc2)nc2ccccc21
InChIKey: DAMPPXDFGMIGTC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.2, ALogP 3.95, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): CC(=O)OCC1OC(C#CCC2CCCCC2)C=CC1OC(C)=O
InChIKey: OHMMHNPRESOTFE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.41, ALogP 2.78, HBA 5, HBD 0, PSA 61.83, QED 0.45
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCC2)cc1
InChIKey: OWOYMUIZUPVFDZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 449.55, ALogP 4.89, HBA 4, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): COCCNc1cc(-c2ccccc2C)ncn1
InChIKey: LUZYHBAKNVRWTA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.31, ALogP 2.51, HBA 4, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: AQDBKTIMLZJUFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.85, ALogP 3.67, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C)c2c1
InChIKey: LEFSKDLSUQIMBU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.45, ALogP 4.6, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): c1cn(-c2cc(-c3ccc4c(c3)OCO4)ncn2)cn1
InChIKey: YHWRPLDDIPDBJT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.26, ALogP 2.06, HBA 6, HBD 0, PSA 62.06, QED 0.71
Compound (SMILES): Cc1cnc(CNc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)cn1
InChIKey: FFIHPLFDTQQFOP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.5, ALogP 3.38, HBA 7, HBD 2, PSA 109.76, QED 0.49
Compound (SMILES): CC1CN(C(=O)CCC(=O)NC(C)c2ccccc2)c2cc(Cl)ccc2O1
InChIKey: XFVLKMXRPHNVFH-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.88, ALogP 4.11, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): NC[C@@H](O)CSCc1ccc(Cl)cc1
InChIKey: LENRNEIYYCBCBL-SNVBAGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 231.75, ALogP 1.89, HBA 3, HBD 2, PSA 46.25, QED 0.81