lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@H]1O
InChIKey: LGZYEDZSPHLISU-MJXUCMMTSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.4, ALogP 0.09, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cncnc21
InChIKey: AGUSCXVVUBCDLQ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.28, ALogP 1.78, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): C=CC[N+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[I-]
InChIKey: ICONPJDAXITIPI-UXYWFNEESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Displacement of [3H]-(+)-pentazocin from sigma1 receptor in mouse brain P2 membranes after 240 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.42, ALogP 1.45, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)cc1F
InChIKey: WIQJFFJMXIISNW-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 419.43, ALogP 4.77, HBA 3, HBD 1, PSA 61.77, QED 0.66
Compound (SMILES): COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@H]1CO2
InChIKey: WDTAYDBPNYFWDR-VQTJNVASSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 555.66, ALogP 4.26, HBA 9, HBD 1, PSA 102.34, QED 0.3
Compound (SMILES): CCc1ccc(C2=CC(c3cccc(OC)c3OC)n3c(nc4ccccc43)N2)cc1
InChIKey: PZJVLDVOACXUAE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.51, ALogP 5.67, HBA 5, HBD 1, PSA 48.31, QED 0.46
Compound (SMILES): CCCCN(CC)CCCNC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIKey: UPQBLAFPWQJXMK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.66, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1OC
InChIKey: UGLFTLSTBIHHIY-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 445.56, ALogP 4.3, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: WBTSNXWOVFHHFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.47, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C
InChIKey: SRKHWRSPVMPYFM-WJVLIYJYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 489.61, ALogP 3.23, HBA 7, HBD 1, PSA 100.16, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)cc1
InChIKey: VJFVUMYPIRYVPZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.45, ALogP 3.79, HBA 4, HBD 1, PSA 61.61, QED 0.77
Compound (SMILES): O=C(Nc1noc2ccccc12)c1c(F)cccc1F
InChIKey: MXXNNNKEKIQYTC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.23, ALogP 3.36, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1ccn2cc(-c3ccc(C)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)nc2c1
InChIKey: GYMMSSRSRWBCLN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.91, ALogP 5.07, HBA 4, HBD 1, PSA 63.47, QED 0.51
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: KGOQBMVYLWSLHE-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.4, ALogP 4.13, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): COc1cccc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c12
InChIKey: OKGACCULAUEFPX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.47, ALogP 4.47, HBA 4, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(N(C)C)cc1
InChIKey: DFSDYGGKZMSUKG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.55, ALogP 4.38, HBA 6, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): COc1ccc(-c2noc(-c3cc(C(C)C)n[nH]3)n2)cc1
InChIKey: YMAJUGZPKQBOLX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.32, ALogP 3.26, HBA 5, HBD 1, PSA 76.83, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)CC1
InChIKey: MQKXJRYYQWNOTQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 519.83, ALogP 3.54, HBA 5, HBD 1, PSA 78.41, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: IDQZAPBYHVKWKL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.43, ALogP 2.84, HBA 5, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): COc1cc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)cc(OC)c1OC
InChIKey: YKILRTFMQOBGCR-CMDGGOBGSA-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 383.45, ALogP 4.12, HBA 7, HBD 0, PSA 80.75, QED 0.74
Compound (SMILES): COC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)NCc2cc(C)n(C)n2)NC(=O)OCc2ccccc2)cc1
InChIKey: ZRHQQIMJPIHORU-JBBDJMSQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.59, ALogP 3.99, HBA 7, HBD 2, PSA 111.55, QED 0.32
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-LJQANCHMSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: DUBIWGIOEGENOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 5.27, HBA 3, HBD 2, PSA 67.01, QED 0.49
Compound (SMILES): Cc1ccc(Cl)c2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21
InChIKey: JOGOJDAYENVHIR-VCBZYWHSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.82, ALogP 5.17, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCC(C(N)=O)CC1
InChIKey: DYSFAWCKVUCCBK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.86, ALogP 3.74, HBA 7, HBD 1, PSA 118.52, QED 0.64
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(Cc2cccs2)c1=O
InChIKey: ZEDCVKLTPXQIGC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.43, ALogP 1.01, HBA 8, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(C)c3n2)CC1
InChIKey: AAKRJPQYQXMDIG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 1.26, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3c(C)noc3C)n2)cn1
InChIKey: OJUFQGMDDHDSGS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.46, HBA 7, HBD 1, PSA 89.62, QED 0.79
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3[C@H]3C=CC[C@H]32)cc1
InChIKey: JWRFBVMNCFWSHD-PPJWLVRDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.58, ALogP 5.41, HBA 5, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): CC(C)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1
InChIKey: KAINOMYKTSSAJL-NSOVKSMOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.61, ALogP 4.67, HBA 3, HBD 4, PSA 86.02, QED 0.31
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)c4cnccn4)CC3)C2)c1
InChIKey: PAHMAGZRWMWUFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.42, ALogP 2.12, HBA 5, HBD 1, PSA 102.22, QED 0.86
Compound (SMILES): CC[C@@]1(O)CC(O)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC
InChIKey: RWCVSDKDFSVZNF-DYWFVNMLSA-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 428.39, ALogP 1.41, HBA 9, HBD 5, PSA 161.59, QED 0.3
Compound (SMILES): CC1CCCCN1CCNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: XASYKHYTUOQSOI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.68, ALogP 5.38, HBA 6, HBD 1, PSA 63.05, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1OC
InChIKey: ASRHTHREVUNIPN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 577.5, ALogP 5.39, HBA 7, HBD 1, PSA 107.48, QED 0.27
Compound (SMILES): CN1CCN(c2ccnc(-c3ccc(N(C)C)cc3)n2)CC1
InChIKey: UZFIIISAQZVALO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.41, ALogP 1.96, HBA 5, HBD 0, PSA 35.5, QED 0.87
Compound (SMILES): CC(C)(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1
InChIKey: LCFVJGUPQDGYKZ-BGYRXZFFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.42, ALogP 3.57, HBA 4, HBD 0, PSA 43.52, QED 0.69
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: LWLCOAIEBMYDIA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.47, ALogP 6.38, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): O=C(NCc1cccn1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: CAGVBLMMLOYURE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.38, ALogP 4.88, HBA 2, HBD 2, PSA 46.06, QED 0.66
Compound (SMILES): COc1ccccc1[C@@H]1C(c2ccc(F)cc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: IUMABDAASNRISQ-ISKFKSNPSA-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 538.37, ALogP 4.95, HBA 6, HBD 0, PSA 71.44, QED 0.46
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccc(OC)cc4OC)cc23)c1
InChIKey: WPDVIUFFVHEXFT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.52, ALogP 4.26, HBA 7, HBD 1, PSA 74.61, QED 0.47
Compound (SMILES): COc1ccccc1CNC(=O)CCCn1c(=O)c2cccn2c2ccccc21
InChIKey: ZYBLJAMJSQZQMH-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 389.46, ALogP 3.36, HBA 5, HBD 1, PSA 64.74, QED 0.53
Compound (SMILES): CCCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O
InChIKey: UAXCAMFEQNFDHG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3651 nM (pChEMBL 5.440000057220459)
Descriptors: MW 368.86, ALogP 4.99, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccccc3)c2N)cc1OC
InChIKey: ZLWRQBCDGKILKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 515.64, ALogP 5.6, HBA 7, HBD 3, PSA 102.68, QED 0.24
Compound (SMILES): Cc1cc(C)c(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)c(C)c1
InChIKey: IBQPMVUFGKJTFX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.63, ALogP 3.62, HBA 5, HBD 2, PSA 77.57, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)ccc1O
InChIKey: FVJVZKRVTOCVQA-DUXPYHPUSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 289.24, ALogP 2.8, HBA 6, HBD 1, PSA 102.81, QED 0.39
Compound (SMILES): FC(F)(F)Oc1ccc2c(c1)N=C(c1ccncc1)N=C(c1cccs1)N2
InChIKey: ULJBBHVFBPOBIG-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 388.37, ALogP 4.99, HBA 6, HBD 1, PSA 58.87, QED 0.69
Compound (SMILES): Cc1nn(C(C)C(=O)Nc2cccc(F)c2)c(=O)c2c1sc1ccccc12
InChIKey: AUCPUVSUIPHCDF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.43, ALogP 4.26, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1cc(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1
InChIKey: MMKYMEZOBIWZRU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.5, ALogP 3.48, HBA 6, HBD 4, PSA 141.86, QED 0.3
Compound (SMILES): Cl.O=C1Oc2ccccc2C(=O)/C1=C/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: ZSDBTYBOMVOJLH-JCTPKUEWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.38, ALogP 3.32, HBA 8, HBD 3, PSA 108.75, QED 0.21
Compound (SMILES): CCn1cc(C(=O)Nc2cccc(Cl)c2)c2cc(OC)c(OC)cc2c1=O
InChIKey: GKBLTPOHZLAVKD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.84, ALogP 3.94, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): C=CC(C1=CC(=O)C=CC1=O)c1ccccc1
InChIKey: GHCDJBVCFINEBQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 2.59, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CCc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O
InChIKey: OPFKHTTVMHFKRF-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 453.59, ALogP 5.98, HBA 4, HBD 0, PSA 47.36, QED 0.29
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)Nc3ccc(Cl)cc3)CC2)c1C
InChIKey: QBRFGTCFMIFWHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.93, ALogP 3.9, HBA 3, HBD 2, PSA 47.61, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CN(C(C)C)CC4)c1
InChIKey: SDMPRARIUVRYHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.52, ALogP 4.21, HBA 5, HBD 2, PSA 71.25, QED 0.71
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2Br)cc1
InChIKey: GRUMPROWLYTPSY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.19, ALogP 4.93, HBA 3, HBD 0, PSA 27.96, QED 0.74
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(CSCc2ccc(Cl)cc2)o1
InChIKey: UFNXLNGYHRNGSL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.36, ALogP 5.99, HBA 3, HBD 1, PSA 42.24, QED 0.49
Compound (SMILES): CCCCNc1oc(-c2ccc(COc3ccccc3C)o2)nc1C#N
InChIKey: CPSQSJPQEJDMQD-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 351.41, ALogP 4.91, HBA 6, HBD 1, PSA 84.22, QED 0.58
Compound (SMILES): CC(C)=NO[C@@H](C)CN1CCCc2nc(C)c(C)cc21
InChIKey: OWZIAVBZADURFF-ZDUSSCGKSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 275.4, ALogP 3.25, HBA 4, HBD 0, PSA 37.72, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIKey: VGQBVTINGOHPHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.5, ALogP 2.83, HBA 6, HBD 3, PSA 96.01, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1
InChIKey: PEVUZESHWIMPAL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.97, ALogP 4.99, HBA 5, HBD 2, PSA 98.64, QED 0.42
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4ccncc4)C3)C2)c1
InChIKey: GQSUNYAVOXEBCY-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.46, ALogP 3.11, HBA 4, HBD 1, PSA 89.33, QED 0.85
Compound (SMILES): COc1cccc(/C=C/c2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)c1
InChIKey: AQOACMRTGKAEKT-CSKARUKUSA-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 405.45, ALogP 4.4, HBA 7, HBD 1, PSA 89.54, QED 0.56
Compound (SMILES): Cl.Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: QNVKOSLOVOTXKF-PFWPSKEQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CNCCCCCCCCSc1nc(C(C)C)ccc1C(=O)c1cccs1.O=C(O)CC(=O)O
InChIKey: AVWKSLNDISOODS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.65, ALogP 6.15, HBA 5, HBD 1, PSA 41.99, QED 0.25
Compound (SMILES): CC(C)NC(=O)N1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1
InChIKey: VIBMZYIMFQHUGK-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.47, ALogP 3.48, HBA 3, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CC#CCOC(=O)C1=CCCN(C)C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: GKPXMGUNTQSFGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 193.25, ALogP 0.81, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCOc1ccc(-n2nc(CO)c(C(=O)NCc3ccccn3)n2)cc1
InChIKey: IQLJZUIFMOIGDZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.38, ALogP 1.48, HBA 7, HBD 2, PSA 102.16, QED 0.67
Compound (SMILES): Clc1ccccc1Cc1cn2cc(-c3ccccc3)nc2s1
InChIKey: MLJYDJDTSSQSBK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.84, ALogP 5.31, HBA 3, HBD 0, PSA 17.3, QED 0.5
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N3CCCCC3)n2)cc1
InChIKey: LLVFVJCHIDBSSS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.47, ALogP 3.96, HBA 5, HBD 0, PSA 59.23, QED 0.77
Compound (SMILES): Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1
InChIKey: GAODIMGJPXDDHA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.47, ALogP 5.32, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): CCN(CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1)c1ccccc1
InChIKey: SWSUWZPTHOJRSF-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 419.55, ALogP 5.1, HBA 5, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc21
InChIKey: IRVSSXRLIDWDNH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.44, ALogP 3.06, HBA 7, HBD 1, PSA 88.02, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2ncc[nH]2)cc1
InChIKey: HSQDXMYVPAIJNW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 217.19, ALogP 2.73, HBA 5, HBD 1, PSA 96.54, QED 0.49
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)c(C)c2)ccc1O
InChIKey: NQLHBBZCQFOMOH-XYOKQWHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.33, ALogP 5.34, HBA 5, HBD 1, PSA 64.35, QED 0.44
Compound (SMILES): O=C1NC(=O)C(=Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)N1
InChIKey: SHCXUGBTGURVFB-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 20870 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.36, ALogP 2.5, HBA 4, HBD 3, PSA 100.29, QED 0.49
Compound (SMILES): CCNCC.O=S(=O)(O)c1cc(O)ccc1O
InChIKey: HBGOLJKPSFNJSD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 190.18, ALogP 0.34, HBA 4, HBD 3, PSA 94.83, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(NCc3cnc(C)cn3)ncn2)c1
InChIKey: AJMJXOYADRMFQB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YLXIPWWIOISBDD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1
InChIKey: YVQPWWUZNOIIBD-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 394.52, ALogP 3.05, HBA 6, HBD 1, PSA 92.26, QED 0.76
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)cc1
InChIKey: VZSIGJOEZUVVLH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 490.59, ALogP 4.38, HBA 7, HBD 1, PSA 93.65, QED 0.43
Compound (SMILES): COc1ccccc1-c1cncnc1NCCNC(C)=O
InChIKey: FFNNEVDOFNZWOT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.34, ALogP 1.7, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12
InChIKey: AHQPUXUCWRPAOH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.5, ALogP 5.26, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): Cc1ccc2scc(N3CCN(C)CC3)c(=O)c2c1
InChIKey: OBRWAYIPVSRZFT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-response Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) [Related pubchem assays: 927 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.39, ALogP 2.32, HBA 4, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccccc2Cl)n1
InChIKey: HBEWCOQBMMYRLQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): Fc1ccc(Cc2cn3cc(-c4ccccc4)nc3s2)cc1
InChIKey: IHNUNGPGKCVWFN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.38, ALogP 4.79, HBA 3, HBD 0, PSA 17.3, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)N=C1O[C@H](c3c[nH]c4ccc(COc5ccccc5)cc34)C(O)=C1N2
InChIKey: WGJXIOWPAXJFGE-XMMPIXPASA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.44, ALogP 5.65, HBA 7, HBD 3, PSA 122.01, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C)CC2
InChIKey: ICPHJSKVAZMKIV-KRWDZBQOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.4, ALogP 3.32, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CCC(C)S(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZCXLMXWSRIUXPS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.48, ALogP 4.02, HBA 6, HBD 0, PSA 94.31, QED 0.54
Compound (SMILES): Cc1nc2ccccn2c1P(=S)(c1ccccc1)c1ccccc1
InChIKey: QCEJTPCHYLGAJS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 3.4, HBA 3, HBD 0, PSA 17.3, QED 0.53
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: XYPAWFDLIFQIJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.47, ALogP 5.7, HBA 2, HBD 0, PSA 23.55, QED 0.55