lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(Cc3ccco3)c(C)c12
InChIKey: ISHXVLZPDPGYPV-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.35, ALogP 3.66, HBA 4, HBD 0, PSA 44.37, QED 0.74
Compound (SMILES): COc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC
InChIKey: FGLWCBSGEYDKHZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.48, ALogP 3.97, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)c5cc(Cl)ccc5n4)cc3)cc2)nc2ccc(Cl)cc12
InChIKey: ZEOPXPXWHJXKQU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 565.41, ALogP 8.49, HBA 4, HBD 2, PSA 100.38, QED 0.22
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)NC(C)CC)c(O)c3c2)cc1
InChIKey: LBCKGKHGGGKUBU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.53, ALogP 3.67, HBA 6, HBD 3, PSA 117.62, QED 0.49
Compound (SMILES): CCC(C(=O)O)n1nnc(-c2ccc(-c3ccc(OC)cc3)cc2)n1
InChIKey: JRNADSIBOUZAKH-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 338.37, ALogP 3.05, HBA 6, HBD 1, PSA 90.13, QED 0.74
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: QJMRRVUJLMDPSV-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 421.46, ALogP 1.38, HBA 8, HBD 0, PSA 92.01, QED 0.59
Compound (SMILES): COC(=O)c1ccc(NC(=O)COc2ccc(C3C(C#N)=C(N)Oc4c3ccc3ccccc43)cc2OC)cc1
InChIKey: SJDBXMDIPYRDSW-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 535.56, ALogP 4.87, HBA 8, HBD 2, PSA 132.9, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: UBJUTGHXCSZJEN-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 333.34, ALogP 2.61, HBA 6, HBD 1, PSA 94.84, QED 0.52
Compound (SMILES): CCC1C(=O)n2nc(-c3ccccc3)cc2N=C1C
InChIKey: WJPIOIJJNAXJCG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 253.31, ALogP 3.32, HBA 4, HBD 0, PSA 47.25, QED 0.82
Compound (SMILES): CCc1nc(NCCc2ccccn2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: OZDPLNXCDXGQRB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 377.43, ALogP 3.02, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): c1ccc(CCn2nnnc2C(c2ccccn2)N(Cc2ccco2)Cc2cccs2)cc1
InChIKey: BDTWTCUTUINKFM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.58, ALogP 4.76, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1
InChIKey: ULIGLIHRSYBAPR-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 309.42, ALogP 2.72, HBA 6, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): CC(=O)c1ccc(NC(S)=NC2CCCC(C)C2C)cc1
InChIKey: CMTXYUCHBBPYJQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.46, ALogP 4.41, HBA 2, HBD 2, PSA 41.46, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1snnc1-c1ccccc1
InChIKey: CENHMPXIORHGRL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.83, ALogP 3.69, HBA 5, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): O=C1NC(=S)S/C1=C\c1coc2ccccc2c1=O
InChIKey: VOQKYYMMDXMDIG-YHYXMXQVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.34, ALogP 2.28, HBA 5, HBD 1, PSA 59.31, QED 0.64
Compound (SMILES): Cn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21
InChIKey: LUAKKOFCERIFEM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.39, ALogP 4.12, HBA 3, HBD 0, PSA 38.38, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2c(cc1Br)OCO2
InChIKey: LEJJLXGECDEQCR-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 407.22, ALogP 2.82, HBA 7, HBD 1, PSA 103.8, QED 0.77
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1cccc(Cl)c1
InChIKey: XKHZVWGSGZGLOH-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 279.72, ALogP 2.95, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5ccccc5C)C4)nnc(C)c3c2C)cc1
InChIKey: GRAZIBWXQNJREF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): CCOc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1
InChIKey: IWDXUFGXDULHDB-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 523.64, ALogP 3.54, HBA 8, HBD 1, PSA 96.02, QED 0.51
Compound (SMILES): O=c1cnc2cnc(OCc3ccccc3)nc2n1CCc1ccccc1
InChIKey: AXVMPJZAGPZGCJ-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 3.01, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccco3)ccc2[nH]1
InChIKey: KNVASNLAJWZXFT-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 240.26, ALogP 3.32, HBA 2, HBD 2, PSA 58.03, QED 0.72
Compound (SMILES): Oc1cc(-n2cccn2)c(O)cc1-n1cccn1
InChIKey: NEKFXNXCGBONEV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.24, ALogP 1.47, HBA 6, HBD 2, PSA 76.1, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIKey: YJXZIXCBVKMSJR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.35, ALogP 2.82, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: XXYLAMVFUGQRQA-FPYGCLRLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.4, ALogP 2.67, HBA 7, HBD 1, PSA 92.32, QED 0.57
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OFIVKBUMLYPYSP-ZNIBHDIESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 677.8, ALogP 5.36, HBA 8, HBD 0, PSA 99.54, QED 0.21
Compound (SMILES): CN=C(S)Nc1ccc2nc(C)c(C)nc2c1
InChIKey: DFMCRUCOXYLFMY-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.34, ALogP 2.57, HBA 3, HBD 2, PSA 50.17, QED 0.46
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2cccc(OC)c2)cc1
InChIKey: PVRMECHXTNURKJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.48, ALogP 4.94, HBA 2, HBD 2, PSA 33.62, QED 0.43
Compound (SMILES): CCOC(=O)C1CCCN(c2ncnc3c2oc2ccccc23)C1.Cl
InChIKey: CVOWQJKFXSJDME-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 3.16, HBA 6, HBD 0, PSA 68.46, QED 0.69
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1
InChIKey: KZCLRHRVXVAKDD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.43, ALogP 4.43, HBA 5, HBD 0, PSA 59.23, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)CCCC4)cc1
InChIKey: SBXFAGBYOQZAKG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.43, ALogP 4.12, HBA 4, HBD 1, PSA 68.54, QED 0.76
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC3CCCO3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: XPTWRFXBXFWANW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.55, ALogP 3.94, HBA 8, HBD 1, PSA 74.09, QED 0.7
Compound (SMILES): Cc1ccc(N=C(S)NC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIKey: ZSXIKEGUNOZZJM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.79, ALogP 4.94, HBA 2, HBD 3, PSA 53.49, QED 0.21
Compound (SMILES): CSC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: IXVONMSZXRKCEB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 305.36, ALogP 1.72, HBA 5, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nc2c(s1)CCc1ccccc1-2
InChIKey: XQPOWFAQGLPBMX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.39, ALogP 4.39, HBA 5, HBD 1, PSA 63.33, QED 0.52
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)N5CCN(c6ccccn6)CC5)(O4)C3C2=O)cc1
InChIKey: OGTKHKVLRCMZLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.6, ALogP 2.31, HBA 6, HBD 1, PSA 78.34, QED 0.23
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc2ccccc2nc1N1CCCCC1
InChIKey: ICAVJRLMNLXZFT-PTNGSMBKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.49, ALogP 3.71, HBA 5, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1
InChIKey: WTCOWVDNYUVILS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 471.39, ALogP 5.51, HBA 5, HBD 3, PSA 100.19, QED 0.46
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccs2)C(=O)C1
InChIKey: VGZWLMHFXYHTGL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  46320 nM (pChEMBL 4.334000110626221)
Descriptors: MW 374.5, ALogP 4.61, HBA 5, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): O=C(c1cnn(-c2nc3ccccc3s2)c1)c1ccccc1O
InChIKey: HHNKOCBSFHEONB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.36, ALogP 3.42, HBA 6, HBD 1, PSA 68.01, QED 0.59
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3nn[nH]n3)ccc12
InChIKey: GIDZPTJRIPFXDM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.36, ALogP 2.78, HBA 6, HBD 1, PSA 93.9, QED 0.56
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIKey: LDUQIFNJWMVMQZ-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.41, ALogP 3.44, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c(C)n1CC1CCCO1
InChIKey: DYLXBHOFEFCYKH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.57, ALogP 4.99, HBA 8, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): CCC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F
InChIKey: GYSIMHAPUDUGFS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.52, ALogP 5.71, HBA 3, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): CC(C)c1onc(C(=O)NCCc2ccccc2)c1[N+](=O)[O-]
InChIKey: INQCYKSMNBYODH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.32, ALogP 2.68, HBA 5, HBD 1, PSA 98.27, QED 0.65
Compound (SMILES): c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)nc1
InChIKey: AXHORYJGDBVDII-UHFFFAOYSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.4, ALogP 4.54, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1
InChIKey: GRSXOHKPWKAOEP-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 392.48, ALogP 4.03, HBA 6, HBD 2, PSA 88.32, QED 0.66
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccccn1
InChIKey: SUALPVNOMNHGST-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 3.1, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: ZKHMWPAAYBGYRT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.83, ALogP 3.86, HBA 5, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3ccc(OC)cc3)cn2c1C
InChIKey: RBRUMPCINOYADS-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 343.45, ALogP 3.86, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: WXCYSELIPHNJHN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.24, ALogP 2.92, HBA 6, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)no1
InChIKey: CJZHZCNJEDKOJV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.31, ALogP 1.48, HBA 8, HBD 0, PSA 106.19, QED 0.49
Compound (SMILES): COc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1
InChIKey: ONQRAYLUTWMTGL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.38, ALogP 3.54, HBA 7, HBD 0, PSA 68.96, QED 0.55
Compound (SMILES): Nc1nc(CCl)nc(Nc2cccc3ccccc23)n1
InChIKey: STFCNCAFZCLEQK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.74, ALogP 3.09, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(S(C)(=O)=O)c3)c12
InChIKey: IIEFAIOSYLQBJX-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 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.5, ALogP 2.44, HBA 10, HBD 0, PSA 103.52, QED 0.48
Compound (SMILES): COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1O)Cc1nnnn1CC1CCCO1
InChIKey: SNSWOQLDMFZBTI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.57, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: FVIMXSCBRNZFGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.39, ALogP 4.25, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): [O-][S+](Cc1ccc(Br)cc1)Cc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1
InChIKey: PIVRBTOKXKCQBJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 577.37, ALogP 6.53, HBA 5, HBD 0, PSA 53.77, QED 0.18
Compound (SMILES): COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1
InChIKey: JHDLKCMFSBPBOH-LJCCNALRSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 = 18291 nM (pChEMBL 4.739999771118164)
Descriptors: MW 383.38, ALogP 1.17, HBA 6, HBD 1, PSA 113.49, QED 0.78
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O
InChIKey: UFQMWOHNXKOWGG-CSNJMMPQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 360.44, ALogP 2.91, HBA 6, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): COc1ccc(CN(C)C(=O)CCl)cc1
InChIKey: RLSMTAIXCJTUHH-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 227.69, ALogP 1.89, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC1CCN(c2cc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIKey: PQNOUHZZYKYDAF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.47, ALogP 4.21, HBA 5, HBD 0, PSA 69.93, QED 0.5
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: RXWYQEQAENZYKX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.43, ALogP 3.35, HBA 8, HBD 0, PSA 88.36, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIKey: FDFPTRMBOYUKQW-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 275.69, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CNC(=O)/C(C#N)=C/c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1
InChIKey: SLMFCNJGLSQGKN-JXMROGBWSA-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 327.3, ALogP 2.52, HBA 6, HBD 1, PSA 118.4, QED 0.39
Compound (SMILES): Cc1c(CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cnn1C
InChIKey: MCHHIVPKCIXZTA-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 368.29, ALogP 4.52, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CC(C)c1cc(-c2nnc(S)n2Cc2ccccc2)cs1
InChIKey: GYKNPKHETNFFHQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.47, ALogP 4.47, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): COc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC
InChIKey: HARPWZCIJWXLET-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.46, ALogP 3.31, HBA 6, HBD 2, PSA 74.59, QED 0.8
Compound (SMILES): CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O
InChIKey: JHXAZBBVQSRKJR-BSZOFBHHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human leukocyte 5-lipoxygenase by UV-visible spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.44, ALogP 5.06, HBA 2, HBD 1, PSA 54.37, QED 0.28
Compound (SMILES): O=C(COc1ccccc1)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: HJQGDSYIPTYZDY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.47, ALogP 4.15, HBA 3, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N
InChIKey: XRWMYQLURQHNCL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.5, QED 0.82
Compound (SMILES): CC1CCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIKey: SOSVDMBOBSAPAU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.48, ALogP 4.9, HBA 4, HBD 0, PSA 46.09, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c1
InChIKey: AXYQYYLBCILMJP-UNOMPAQXSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 422.44, ALogP 4.55, HBA 5, HBD 1, PSA 79.61, QED 0.61
Compound (SMILES): Cc1ccc2nc(Cl)c3nnnn3c2c1
InChIKey: LEFORVJLCSBHTR-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 219.63, ALogP 1.63, HBA 5, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1cc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc(OC)c1
InChIKey: WILGUHMTOJXABW-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 359.39, ALogP 3.1, HBA 7, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey: XGPBRZDOJDLKOT-YRCPKEQFSA-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 386.4, ALogP 3.45, HBA 7, HBD 0, PSA 92.04, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(c3cccc(Br)c3)C(C(=O)C3CO3)=N2)cc1
InChIKey: YCFBQVVNYQQKNC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.33, ALogP 2.87, HBA 5, HBD 0, PSA 79.34, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)cc1
InChIKey: ZRLPVQYDJYQOLD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.4, ALogP 5.65, HBA 6, HBD 2, PSA 127.41, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2CC
InChIKey: DAYQRSOLQNKYRP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 3.39, HBA 7, HBD 1, PSA 102.76, QED 0.51
Compound (SMILES): CCCCc1nc(O)c(C#N)c2c1CCCC2
InChIKey: JXWHYNVISYCBCO-UHFFFAOYSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 230.31, ALogP 2.88, HBA 3, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCCCO)C=C2C1=O
InChIKey: RZLGKXYUDXZXKY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.55, ALogP 3.63, HBA 7, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): OC(c1ccc(OCc2ccccc2)cc1)c1nnc(-c2ccccc2)o1
InChIKey: WNLSGAAZWQWYGD-UHFFFAOYSA-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 = 13445 nM (pChEMBL 4.869999885559082)
Descriptors: MW 358.4, ALogP 4.4, HBA 5, HBD 1, PSA 68.38, QED 0.55
Compound (SMILES): CCc1cc(C(=O)c2ccccc2OC)c(N)s1
InChIKey: QGNHEEZYNCMJMY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 261.35, ALogP 3.13, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): COCCNS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1
InChIKey: XVUNRWYNNAVEIQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.4, ALogP 2.59, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC(C)C(=O)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: KFTYVYUHWZINPU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of 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 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 280.33, ALogP 3.02, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC2(CC1)CC(=O)c1c(ccc3oc(C(=O)O)c(C)c13)O2
InChIKey: GKQJLINDMZWAQQ-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 387.39, ALogP 3.4, HBA 6, HBD 1, PSA 106.28, QED 0.84
Compound (SMILES): CC(C)OCCCn1c(=S)[nH]c2ncccc2c1=O
InChIKey: AYUZNQKAUQVIJC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.37, ALogP 2.27, HBA 5, HBD 1, PSA 59.91, QED 0.67
Compound (SMILES): Cc1cc(C)n(-c2nnc(N3CCN(c4ccc(F)cc4)CC3)nn2)n1
InChIKey: ZLGIVSGBGDQGOY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.39, ALogP 1.53, HBA 8, HBD 0, PSA 75.86, QED 0.71
Compound (SMILES): Cc1ccc2c(CNCc3ccco3)cc(=O)oc2c1
InChIKey: RACFCSDPSXVQGR-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 269.3, ALogP 2.98, HBA 4, HBD 1, PSA 55.38, QED 0.74
Compound (SMILES): CCN1CCSc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc21
InChIKey: URLXZSNLBJEVOT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.52, ALogP 4.34, HBA 4, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(Cc1cccs1)NCc1cn2ccccc2n1
InChIKey: GWJQWTNJCRNQFJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.35, ALogP 2.25, HBA 4, HBD 1, PSA 46.4, QED 0.79