lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CC)C(=O)Cn1c(=O)n(-c2ccc(OCC)cc2)c(=O)c2c3c(sc21)CCC3
InChIKey: WCHPTQKEWHHKOH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.61, ALogP 3.75, HBA 7, HBD 0, PSA 73.54, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3nc(CSc4ccccc4)c(C)o3)cc2)cc(OC)c1
InChIKey: XEUFPMIQFRHEOA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.56, ALogP 6.21, HBA 6, HBD 1, PSA 73.59, QED 0.32
Compound (SMILES): CC1=CC2C(C)(C)CC(=O)C[C@]2(C)CC1COc1ccc2c(c1)CC(=O)C=C2
InChIKey: FJQNHXDZOCYVOZ-XSIDSBFUSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.51, ALogP 5.18, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: SBCCSJPMICDSGK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.49, ALogP 2.79, HBA 7, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)c1nc(-c2ccncc2)no1
InChIKey: ZLSCQWVJHIIQJP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.29, ALogP 2.69, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIKey: SSYJOGFDCBRAOG-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 386.9, ALogP 4.47, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1cccs1)c1ccc(C(F)(F)F)cc1
InChIKey: ZMCIWSPQAUSUEB-OVCLIPMQSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.49, ALogP 6.76, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)cc1
InChIKey: ZPKAYUOFTCPZCL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.38, ALogP 3.16, HBA 8, HBD 0, PSA 103.76, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)oc2cc(Br)ccc21
InChIKey: XIDVEPQHZLDFEH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.2, ALogP 3.3, HBA 4, HBD 1, PSA 64.24, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3c(c4c2C[C@H](c2ccccc2)OC4)CN(C(=O)c2ccco2)CC3)c(C)c1
InChIKey: FZEFMUKKMXTVQA-MUUNZHRXSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 480.56, ALogP 5.67, HBA 5, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): CCc1ccc2c(c1)N=C(c1cccnc1)N=C(c1ccc(C(C)(C)C)cc1)N2
InChIKey: KBVMJEPAFZUCBQ-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 382.51, ALogP 5.89, HBA 4, HBD 1, PSA 49.64, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n12
InChIKey: TWFOMURCRPDYHN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.8, ALogP 3.02, HBA 6, HBD 0, PSA 56.37, QED 0.53
Compound (SMILES): NC(=O)SCC(=O)Nc1ccc2ncccc2c1
InChIKey: QHLDTZSGYPBOIJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.31, ALogP 1.99, HBA 4, HBD 2, PSA 85.08, QED 0.88
Compound (SMILES): Cc1ccsc1CN(C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: MNTINTDTQABOKE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 1781 nM (pChEMBL 5.75)
Descriptors: MW 389.48, ALogP 5.03, HBA 6, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): CC(C)CN1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: GVNYOIRBASBAGD-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.47, ALogP 2.43, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]n2)cc1
InChIKey: YSQKDDWZASWPIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.53, ALogP 2.54, HBA 5, HBD 1, PSA 95.6, QED 0.66
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)cc3)nc3cnccn23)cc1
InChIKey: XICDIBBCVLLYIT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O.O
InChIKey: ZOEFQKVADUBYKV-CAMOTBBTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@H]12
InChIKey: CNIVQYNHMXWFBJ-NKAZZIAVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.48, ALogP 1.32, HBA 6, HBD 2, PSA 99.43, QED 0.33
Compound (SMILES): CN(C)C1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)C1
InChIKey: XIHNPVJFZXLPOA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.52, ALogP 3.79, HBA 5, HBD 1, PSA 48.83, QED 0.66
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(C)c1=O
InChIKey: CPRCSVAGZHXCAY-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 500.85, ALogP 1.5, HBA 11, HBD 1, PSA 173.6, QED 0.22
Compound (SMILES): CCCN1CC(CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChIKey: UWCVGPLTGZWHGS-PJTDIPLYSA-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 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@@H]3[C@H](O)C=CC(=O)[C@H]3CC[C@H]2C1=O
InChIKey: YPJQUQCYASEHHE-BCAFQQORSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.39, ALogP 1.87, HBA 4, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): FC(F)(F)c1cc(NC(=S)Nc2ccc3cc4ccccc4cc3c2)cc(C(F)(F)F)c1
InChIKey: CFUOKLUICPHJND-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.43, ALogP 7.84, HBA 1, HBD 2, PSA 24.06, QED 0.18
Compound (SMILES): Cc1oc(-c2ccc(C(=O)NCCCOC(C)C)cc2)nc1CS(=O)(=O)c1ccccc1
InChIKey: BWXADRAQYVBTRJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 456.56, ALogP 4.17, HBA 6, HBD 1, PSA 98.5, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3ccccc3F)oc2C)cc1OC
InChIKey: RYNOVBGSMYWXGP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.53, ALogP 3.41, HBA 6, HBD 1, PSA 96.65, QED 0.47
Compound (SMILES): Cn1c(=O)cnc2cnc(OCc3ccccc3)nc21
InChIKey: OBRRSRZMCRKVQE-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 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.28, ALogP 1.3, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)c(OC)c1
InChIKey: SDCHDGGIPNQFKO-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 463.54, ALogP 1.9, HBA 8, HBD 1, PSA 88.93, QED 0.55
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/O[C@@H](C)c4cn([C@H]5COC[C@H]5O)nn4)[C@@H]3CC[C@@H]2C1=O
InChIKey: BCDMKICJPFLFNK-UUPCYNQPSA-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 477.52, ALogP -0.58, HBA 11, HBD 3, PSA 159.6, QED 0.37
Compound (SMILES): CCC(C)NC(=O)c1cc(Sc2cccc(Cl)c2)nc2ccccc12
InChIKey: XHHLAWKZRWGBQJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.91, ALogP 5.57, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1C[C@@H](O)[C@@H](O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@H]12
InChIKey: ZLPKGXQZXNRBPP-LJFFPRQNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.38, ALogP 0.51, HBA 5, HBD 2, PSA 94.91, QED 0.76
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccc(O)c2)c(C)n1C1CC1
InChIKey: QJMIMYYPVDGUGE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.35, ALogP 3.19, HBA 5, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): Cc1cc(O)c2c(c1O)C(=O)c1c(O)cc(C)c(O)c1C2=O
InChIKey: PUYQMSIYQIPSIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.27, ALogP 1.9, HBA 6, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3)nc3c(oc4ccccc43)c2=O)c1
InChIKey: DNVWVHAWYCKDJS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.54, ALogP 5.48, HBA 6, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2O
InChIKey: KXFFLWDYUNIJNU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.38, ALogP 3, HBA 5, HBD 1, PSA 57.15, QED 0.91
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CC(=O)NCc1ccc(Cl)cc1
InChIKey: OQRHDFPEARQUDM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.9, ALogP 3.77, HBA 5, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccc(Cl)cc43)CC2)cc1
InChIKey: XHXFEECHLUXCBJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.93, ALogP 3.7, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): COC(=O)N1C(=O)[C@](c2ccccc2)(C2CCCCC2)N1C(=O)OC
InChIKey: AAVLLOQMPXZIFJ-SFHVURJKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.38, ALogP 3.05, HBA 5, HBD 0, PSA 76.15, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: RMQVNBGPACWTMA-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 13915 nM (pChEMBL 4.860000133514404)
Descriptors: MW 363.83, ALogP 2.3, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: FHBFPYGVGFHZEY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.33, ALogP 3.03, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc1O
InChIKey: VFLDPWHFBUODDF-VHOZIDCHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): Cc1ccc(C2CC(=O)n3nc(-c4ccc(F)cc4)nc3S2)cc1
InChIKey: OMSYYHWJVWFEGT-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 339.4, ALogP 4.27, HBA 5, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: PMFYYHOMFCWACB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.92, ALogP 4.95, HBA 6, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): CCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccccc1OC)C3
InChIKey: AVFCIJAVXOTQIB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.43, ALogP 4.11, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccccc1
InChIKey: IGCNLKKYYNVLPJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.39, ALogP 3.81, HBA 3, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)NC(C)(C)C)c2)c1C
InChIKey: PSZMLXHIFZXJAL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.51, ALogP 5.16, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): COc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: BPHHNXJPFPEJOF-MCOZZWBDSA-J
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): COc1cccc2c1CCC1=CC(=O)CC[C@@]12C
InChIKey: VSZUGNOVOOTAQU-INIZCTEOSA-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 242.32, ALogP 3.19, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]123
InChIKey: DZHTXULHUPVGFH-JTJYXVOQSA-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 432.95, ALogP 4.46, HBA 4, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NCc1ccco1)c1ccccc1F
InChIKey: JQGNXPDTVJZSHK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.52, ALogP 3.26, HBA 5, HBD 2, PSA 104.54, QED 0.48
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(C#N)c1C
InChIKey: OEELJJUYHQCWHJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.84, ALogP 3.46, HBA 8, HBD 1, PSA 110.15, QED 0.65
Compound (SMILES): O=C(CN1N=C(c2ccccc2)CCC1=O)NCc1cccs1
InChIKey: RVMNXAXIVGTZPN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.41, ALogP 2.39, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): COc1cc(CN2CCC(C(=O)N3CCCC(C)C3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: WBUXZIADNDKWGC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 2.88, HBA 5, HBD 1, PSA 62.24, QED 0.86
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1
InChIKey: MXKBQTVPPXMKAZ-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 531.08, ALogP 2.96, HBA 5, HBD 1, PSA 90.03, QED 0.59
Compound (SMILES): CCN(CC)C(=O)C[n+]1cccc(C(N)=O)c1
InChIKey: GUUFNIMGFKWLAU-UHFFFAOYSA-O
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.29, ALogP -0.06, HBA 2, HBD 1, PSA 67.28, QED 0.73
Compound (SMILES): O=C(CSc1nccn1-c1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: BESXRVZDFGDZLU-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 411.38, ALogP 4.64, HBA 5, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)n1
InChIKey: GZVMDVGWBCXIBT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.53, ALogP 2.57, HBA 10, HBD 1, PSA 111.89, QED 0.43
Compound (SMILES): CCOC(=O)NC(=O)/C(C#N)=C(/C)N(C)C
InChIKey: FTKZRKFSVFABDX-FPLPWBNLSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.25, ALogP 0.62, HBA 5, HBD 1, PSA 82.43, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccccc1
InChIKey: COYHVIRIHZJRRJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.42, ALogP 3.8, HBA 4, HBD 1, PSA 63.47, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(-c3cc(OC)c(OC)c(OC)c3)cc2N)cc1OC
InChIKey: OXLSWSZNPSIDJV-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 449.49, ALogP 2.41, HBA 10, HBD 1, PSA 124.13, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2[nH]nc3ccccc23)n1-c1ccccc1)Nc1cccc(Cl)c1
InChIKey: UINJOESVYKRDHC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.95, ALogP 5.19, HBA 6, HBD 2, PSA 88.49, QED 0.34
Compound (SMILES): CCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(OC)cc2)c(C)s1
InChIKey: ZTIAKAMDPZCDAR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.47, ALogP 4.9, HBA 5, HBD 1, PSA 79.73, QED 0.64
Compound (SMILES): N#CCSc1ccc2nc(-c3ccccc3)cn2n1
InChIKey: VXBMKMMDZMZPBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.33, ALogP 3.01, HBA 5, HBD 0, PSA 53.98, QED 0.68
Compound (SMILES): CC(=O)O[C@@H](C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-ZETCQYMHSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)CCl)CSC3)cc1
InChIKey: VBHNDRFOCUQDRA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.81, ALogP 2.81, HBA 5, HBD 1, PSA 56.15, QED 0.88
Compound (SMILES): CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2
InChIKey: JNZMHFFFQPMHBG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.5, ALogP 2.67, HBA 6, HBD 0, PSA 52.39, QED 0.78
Compound (SMILES): Cc1nonc1NC(=O)c1oc2ccc(F)cc2c1C
InChIKey: ZMZNGMQKIREVLA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.24, ALogP 2.82, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CC1=NN(C(C#N)c2ccc(F)cc2)C(c2ccccc2)C1
InChIKey: VINDNHHXSSRBLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 293.35, ALogP 4.21, HBA 3, HBD 0, PSA 39.39, QED 0.85
Compound (SMILES): Cc1ccc(-n2nc(CO)c(C(=O)NCc3cccs3)n2)cc1
InChIKey: LTBQJIWQGFZFPL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.4, ALogP 2.06, HBA 6, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): CCCC(=O)C1=C(NC(C)C(=O)O)CCCC1=O
InChIKey: RZWAREWVIBHMHE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39716.4 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.3, ALogP 1.43, HBA 4, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): O=C(Oc1ccc(Br)cc1C(=O)/C=C/c1ccccc1F)c1ccco1
InChIKey: UCSUEHRMUXOBPP-VQHVLOKHSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 7121 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.21, ALogP 5.3, HBA 4, HBD 0, PSA 56.51, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)cc(C(=O)NCc1ccccc1)n2C
InChIKey: RFGLQYRKIQRSBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.36, ALogP 3.42, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CC1(C)CC2=NC3=C(C(=O)c4ccccc43)C(c3ccc(O)cc3)C2=C(O)C1
InChIKey: MMSAGQUOEJMXLN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.44, ALogP 5.17, HBA 4, HBD 2, PSA 69.89, QED 0.73
Compound (SMILES): CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: VVHDYJFDZYHAMR-NXEZDXNNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.42, ALogP 0.19, HBA 9, HBD 4, PSA 134.42, QED 0.46
Compound (SMILES): C/C=C1\C[N@@+]2(C)CC[C@@]34C(=C(C=O)[C@H]1C[C@H]32)Nc1ccccc14
InChIKey: ZEMNDQUOMWGCAZ-VNNXDSNDSA-O
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.42, ALogP 3, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(N)scc12
InChIKey: UALXMGIRZSPAGD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1119.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.41, ALogP 2.82, HBA 7, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): Cc1n[nH]c(N2CCCCCC2)c1[N+](=O)[O-]
InChIKey: BBIOAJZRRCXVOY-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.26, ALogP 2.01, HBA 4, HBD 1, PSA 75.06, QED 0.62
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c1
InChIKey: CNDMFDJJWXLECN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.61, ALogP 4.56, HBA 3, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1C
InChIKey: HBNJIDFOKDSQMM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.43, ALogP 3.33, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)c2ccco2)nc1C
InChIKey: VOIQFWHGPXADHK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 2.35, HBA 7, HBD 2, PSA 93.46, QED 0.65
Compound (SMILES): Cc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2=O)cc1
InChIKey: OAMILZIOVPXMTG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 529.54, ALogP 4.63, HBA 4, HBD 3, PSA 108.13, QED 0.32
Compound (SMILES): COc1ccc(OC)c(-c2nc3cc4ccccc4cc3nc2-c2ccccc2)c1
InChIKey: TVSHEJXAVPFDIX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.46, ALogP 6.13, HBA 4, HBD 0, PSA 44.24, QED 0.34
Compound (SMILES): C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc2ccccc2c1
InChIKey: ZLBUXOKGIKETAF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.39, ALogP 3.17, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): C[N+](C)(C)C1=NNC2=Nc3ccccc3SC2=C1
InChIKey: IDDSKENHGJTBEQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.36, ALogP 2.33, HBA 4, HBD 1, PSA 36.75, QED 0.73