lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1ccccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: YWZOQMLBHONNMH-YBFXNURJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.4, ALogP 2.99, HBA 3, HBD 3, PSA 73.72, QED 0.59
Compound (SMILES): CC(=O)O/N=C1\C(=O)N(Cc2ccc(C)cc2)c2ccccc21
InChIKey: SWKZFINUZGPOKH-ZPHPHTNESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 2.81, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: IILJCBGLOCWRNW-LHLOQNFPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.52, ALogP 3.14, HBA 8, HBD 0, PSA 101.75, QED 0.33
Compound (SMILES): CSc1ccc(/C=N/n2nnnc2N)cc1
InChIKey: ZKGHEMQZBYHNKJ-IZZDOVSWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.29, ALogP 0.86, HBA 7, HBD 1, PSA 81.98, QED 0.63
Compound (SMILES): O=C(N/N=C\c1cc(Cl)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RVUJQYRYUXXFNM-BKUYFWCQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.91, ALogP 2.98, HBA 5, HBD 2, PSA 99.07, QED 0.57
Compound (SMILES): CCC(=O)Oc1ccc(C/C(=N\O)c2ccc(O)cc2O)o1
InChIKey: WUOVOMDOKHRJIO-FOWTUZBSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.29, ALogP 2.43, HBA 7, HBD 3, PSA 112.49, QED 0.34
Compound (SMILES): CN(C)/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: PLYHJUIJFMUULU-UXBLZVDNSA-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 238.2, ALogP 1.4, HBA 6, HBD 0, PSA 101.88, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: PRSFFOOTDHKLRR-SRZZPIQSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 547.23, ALogP 2.7, HBA 6, HBD 2, PSA 108.3, QED 0.44
Compound (SMILES): Cc1ccc(SCCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: AYCVWNVESASMCJ-LDADJPATSA-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 = 13958 nM (pChEMBL 4.860000133514404)
Descriptors: MW 314.41, ALogP 3.33, HBA 4, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc(Cl)c2N)cc1OC
InChIKey: LQYLQIVZSCODTL-NGYBGAFCSA-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 307.74, ALogP 2.18, HBA 7, HBD 2, PSA 94.65, QED 0.5
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/Cc3ccccc3)c(NCCO)nc12
InChIKey: YTZVJLOUVPFWTQ-DEDYPNTBSA-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 336.4, ALogP 2.03, HBA 6, HBD 2, PSA 78.99, QED 0.68
Compound (SMILES): Cc1ccc(N=Nc2ccc(O)c(/C=N\NC(=O)c3ccc(N)cc3)c2)cc1C
InChIKey: XVOBGLSAVMMBSJ-GCIOFKFVSA-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 387.44, ALogP 4.77, HBA 6, HBD 3, PSA 112.43, QED 0.25
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccccc1O
InChIKey: AXQNMXSAYHDNGA-OQLLNIDSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/n3c(C)nnc3C)ccc21
InChIKey: PCHDAEOWFCRXJW-UDWIEESQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.4, ALogP 3.9, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(F)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2
InChIKey: ICBCYSMCNHYRSZ-IMWYKSJCSA-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 421.5, ALogP 2.1, HBA 7, HBD 0, PSA 76.5, QED 0.6
Compound (SMILES): N#Cc1c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIKey: SAVLJDMPWBUCEV-NVMNQCDNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.37, ALogP 3.86, HBA 6, HBD 1, PSA 99.52, QED 0.53
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cccs2)sc2cccc(OCC)c21
InChIKey: IZHRWUGDZYWBNQ-ZCXUNETKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.45, ALogP 3.54, HBA 5, HBD 0, PSA 43.59, QED 0.68
Compound (SMILES): CC(/C=C\C=C\c1ccccc1)=N\NC(=O)c1cncc(Br)c1
InChIKey: DMNPECXZYMAVAE-JNDATTNDSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.25, ALogP 4.22, HBA 3, HBD 1, PSA 54.35, QED 0.49
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: XFXUAJNCTBMMSW-RDRPBHBLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.53, ALogP 4.18, HBA 5, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): C(=N/Nc1ccc2nncn2n1)\c1ccccn1
InChIKey: QQWBRKVLLPFWAN-NTUHNPAUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.24, ALogP 0.97, HBA 7, HBD 1, PSA 80.36, QED 0.54
Compound (SMILES): Cc1cc(O)c(C)c(O)c1/C=N/NC(=O)c1cccnc1
InChIKey: NHIOHMWVZSOJJB-CAOOACKPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.3, ALogP 1.87, HBA 5, HBD 3, PSA 94.81, QED 0.59
Compound (SMILES): CC(C)NC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: NAGQNCSLJYIDSC-OVCLIPMQSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.19, ALogP 1.81, HBA 3, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): Oc1c(/C=N/c2ccc(Oc3ccccc3)cc2)cnn1-c1cccc(Cl)n1
InChIKey: BCHXPHPQGIXMAG-YDZHTSKRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.83, ALogP 5.17, HBA 6, HBD 1, PSA 72.53, QED 0.38
Compound (SMILES): CCCCC/C=N/NC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1C
InChIKey: RLZOQVMGOREWFX-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.36, ALogP 3.68, HBA 4, HBD 2, PSA 100.39, QED 0.35
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1O
InChIKey: IZCIIXYLFYRZPN-WGOQTCKBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.46, ALogP 4.29, HBA 6, HBD 2, PSA 96.7, QED 0.36
Compound (SMILES): O=C(O/N=C(/c1ccccc1)c1ccncc1)c1ccccc1[N+](=O)[O-]
InChIKey: JQEMGCIEJLNKSV-UZYVYHOESA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 347.33, ALogP 3.6, HBA 6, HBD 0, PSA 94.69, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1
InChIKey: UWEQTFKJRWRUHV-QGMBQPNBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 311.14, ALogP 3.9, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1cc(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC
InChIKey: GPTCPPIIVOSFQC-VCHYOVAHSA-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 388.34, ALogP 2.21, HBA 8, HBD 1, PSA 146.2, QED 0.41
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2c(C)nn(-c3ccccc3Cl)c2Cl)n1
InChIKey: BRYGUYDFOAUGPN-UFWORHAWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.24, ALogP 3.74, HBA 7, HBD 2, PSA 88.22, QED 0.53
Compound (SMILES): COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)cc(OC)c1OC
InChIKey: PIDSXBMFKCAGCO-KEBDBYFISA-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 378.39, ALogP 2.75, HBA 9, HBD 1, PSA 95.16, QED 0.41
Compound (SMILES): Cc1nnc(S)n1/N=C/c1cccc(OCc2ccccc2)c1
InChIKey: OLCHJTVSRLSJCK-WOJGMQOQSA-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 324.41, ALogP 3.34, HBA 6, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): CC(C)CC(=O)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21
InChIKey: YUMBXMNVAVLQON-ZZEZOPTASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.36, ALogP 3.66, HBA 4, HBD 0, PSA 58.97, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2c(C)cc([N+](=O)[O-])cc2C)ccc1OC(=O)c1ccccc1Br
InChIKey: QHEBLVYUTCSDTF-UVHMKAGCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 556.37, ALogP 4.73, HBA 8, HBD 1, PSA 129.36, QED 0.13
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O
InChIKey: IAQXBAMUJLBRJX-CAOOACKPSA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.36, ALogP 1.83, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): Cn1c(N2CCOCC2)c(/C=N/OC(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: WDPAIMDQTHEXQA-OEAKJJBVSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 381.41, ALogP 3.34, HBA 6, HBD 0, PSA 56.06, QED 0.4
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIKey: MLEGORDDOBPMNL-FBMGVBCBSA-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 309.33, ALogP 3.07, HBA 4, HBD 1, PSA 84.6, QED 0.7
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: ZTGNFYVLOOTPJA-FSJBWODESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.42, ALogP 4.66, HBA 8, HBD 2, PSA 109.47, QED 0.36
Compound (SMILES): COc1ccc(/C(C)=N/OCC(=O)Nc2nc3ccccc3s2)cc1OC
InChIKey: TVXOACPEUGGILI-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.45, ALogP 3.69, HBA 7, HBD 1, PSA 82.04, QED 0.5
Compound (SMILES): N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(N)=S
InChIKey: DRJBDRCQFSHYKM-QGOAFFKASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.46, ALogP 1.44, HBA 6, HBD 2, PSA 111.58, QED 0.47
Compound (SMILES): CCOC(=O)c1csc(N/N=C2\CCCc3ccccc32)n1
InChIKey: RRFSWCVRYKTYKK-QGOAFFKASA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.4, ALogP 3.47, HBA 6, HBD 1, PSA 63.58, QED 0.69
Compound (SMILES): CC(=O)/C=C1\Nc2ccccc2OC1=O
InChIKey: WEAVOYWFPUXBBO-TWGQIWQCSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 203.2, ALogP 1.49, HBA 4, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): COc1cc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(=O)N(C)C
InChIKey: FFMLUEJVMJRPCG-LGJNPRDNSA-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 506.44, ALogP 3.98, HBA 5, HBD 1, PSA 80.23, QED 0.43
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2C)cc1
InChIKey: ZFHNLUYENHZKDV-AORWUECESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.56, ALogP 5.21, HBA 6, HBD 0, PSA 58.89, QED 0.47
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(O)(c1ccccc1)c1ccccc1
InChIKey: IOHFIRRZCKLFOM-HYARGMPZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.38, ALogP 2.69, HBA 6, HBD 3, PSA 125.06, QED 0.34
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(Br)cc1
InChIKey: AXKLWJOPUQVVIY-OVCLIPMQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.16, ALogP 1.75, HBA 7, HBD 1, PSA 115.31, QED 0.49
Compound (SMILES): CN(C)/C=N/c1cnc(C(=O)c2ccc(Cl)cc2)n1C
InChIKey: ZVWPLEKSOVGPEQ-RQZCQDPDSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 290.75, ALogP 2.53, HBA 4, HBD 0, PSA 50.49, QED 0.49
Compound (SMILES): CC1(C)SC(=S)N(/N=C/c2ccccc2)C1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: SGDBRDHHOBNKQF-UDWIEESQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.53, ALogP 4.29, HBA 7, HBD 2, PSA 111.31, QED 0.23
Compound (SMILES): Cc1cc(/C=N/Nc2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1ccccc1F
InChIKey: QVEYSWPEIDVNNI-ODCIPOBUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.36, ALogP 2.96, HBA 8, HBD 2, PSA 124.26, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1
InChIKey: IZJQBJTYQNGIIN-KKMKTNMSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.45, ALogP 4.13, HBA 5, HBD 2, PSA 71.31, QED 0.44
Compound (SMILES): O=C1C2C(C(=O)N1/N=C/c1ccc(N3CCCCC3)o1)C1C=CC2C12CC2
InChIKey: WIMVPYBEPMZMEC-WSDLNYQXSA-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 365.43, ALogP 2.8, HBA 5, HBD 0, PSA 66.12, QED 0.47
Compound (SMILES): COc1ccc(/N=c2\cc(-c3ccc(O)cc3)oc3ccccc23)cc1.Cl
InChIKey: YZQNGERGMLEABN-NMSJBYGBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.38, ALogP 5.05, HBA 4, HBD 1, PSA 54.96, QED 0.57
Compound (SMILES): C/C(=N\c1ccc(O)cc1)c1sc2ccccc2c1O
InChIKey: YQOVLZRFLVGMEZ-LICLKQGHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.35, ALogP 4.45, HBA 4, HBD 2, PSA 52.82, QED 0.68
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: VRAYFUBETQWEMJ-SPJXWURQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.42, ALogP 3.38, HBA 6, HBD 2, PSA 113.28, QED 0.28
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccc(C#N)cc1
InChIKey: PAMHYPGSRUZDHY-XDHOZWIPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.43, ALogP 3.08, HBA 3, HBD 2, PSA 60.21, QED 0.51
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Cc1cn2ccsc2n1
InChIKey: MTBGZKVOFYWVRS-VCHYOVAHSA-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 307.38, ALogP 3.87, HBA 5, HBD 1, PSA 49.89, QED 0.58
Compound (SMILES): Cc1ccccc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: UYSWFMBILFYPLU-UDWIEESQSA-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 360.45, ALogP 3.81, HBA 6, HBD 2, PSA 71.75, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(N/N=C/c2cccnc2)nc1
InChIKey: HAVWRJODFKXHEU-CNHKJKLMSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.23, ALogP 2.94, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): N/N=C(/Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: AMVMHMQCRKGFDC-RGEXLXHISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.3, ALogP 2.38, HBA 5, HBD 2, PSA 110.2, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: QTHRGBBTGNWMTN-ZVHZXABRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.01, ALogP 4.46, HBA 7, HBD 2, PSA 105.45, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)N/N=C/c1cc(Br)ccc1O
InChIKey: FJXZOKDMWBWBQU-WOJGMQOQSA-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 347.21, ALogP 3.24, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(-c2cccc(Cl)c2C)o1
InChIKey: OPBIMLKPPZEZLP-FBMGVBCBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.89, ALogP 5.1, HBA 4, HBD 2, PSA 66.99, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCC#N
InChIKey: SUUOLUJIIWXWFO-FYJGNVAPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.44, ALogP 2.6, HBA 5, HBD 2, PSA 78.67, QED 0.45
Compound (SMILES): CC/C(Cc1ccccc1)=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: HUWTWECFQWYGBZ-NBVRZTHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.34, ALogP 3.24, HBA 6, HBD 1, PSA 127.74, QED 0.46
Compound (SMILES): O=C(O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: IMDKLYJCEIONCX-OBGWFSINSA-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 313.31, ALogP 3.28, HBA 5, HBD 2, PSA 104.83, QED 0.46
Compound (SMILES): Cc1ccc(/C=N\NC(=O)c2csnn2)cc1
InChIKey: XMHHSQNYJUQVNF-SDQBBNPISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.29, ALogP 1.61, HBA 5, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2cccc(C)c2)c1O
InChIKey: KXLJKBITUDJTMG-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.38, ALogP 2.57, HBA 7, HBD 3, PSA 126.09, QED 0.39
Compound (SMILES): CC/C(=N/Nc1ccccc1)c1cnnc(SC)n1
InChIKey: RAHANAMVJZKKSK-BOPFTXTBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.37, ALogP 2.82, HBA 6, HBD 1, PSA 63.06, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cccc(OC(=O)c2ccco2)c1)c1ccc(F)cc1
InChIKey: LCCZBUPTAWMEEA-CIAFOILYSA-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 352.32, ALogP 3.4, HBA 5, HBD 1, PSA 80.9, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1
InChIKey: TXMJZKWDRVHXHI-ZTKZIYFRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 526.11, ALogP 5.75, HBA 6, HBD 0, PSA 70.8, QED 0.38
Compound (SMILES): S=C(N/N=C/c1cccc2ccccc12)Nc1cccc(Cl)c1
InChIKey: MNXLAXFHOLZSDT-UDWIEESQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.85, ALogP 4.81, HBA 2, HBD 2, PSA 36.42, QED 0.41
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Br)cc1
InChIKey: SCFYGKJRFQUEST-REZTVBANSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.02, ALogP 5.21, HBA 2, HBD 1, PSA 32.59, QED 0.74
Compound (SMILES): Cc1ccc(NC(=S)N/N=C2\CC3CC=CC23)c(C)c1
InChIKey: AVLRAPXDMAWMOO-OBGWFSINSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.42, ALogP 3.54, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): COc1ccc(/C(C)=N/Nc2cccc(C(=O)O)c2)cc1OC
InChIKey: WZQDNFBUWQZOFB-WOJGMQOQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.34, ALogP 3.24, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1
InChIKey: RHLOQESKFBCAFB-VXLYETTFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.39, ALogP 3.84, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)ccc1O
InChIKey: AHFXHGCNLMFGPU-UDWIEESQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  30940 nM (pChEMBL 4.508999824523926)
Descriptors: MW 353.38, ALogP 2.29, HBA 5, HBD 2, PSA 91.23, QED 0.64
Compound (SMILES): O=C1CCC/C(=N/Nc2ccc(Cl)cc2)C1
InChIKey: JXNOLRGMLTVKMK-PTNGSMBKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.7, ALogP 3.25, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): Oc1cnnc(N/N=C/c2c[nH]c3ccccc23)n1
InChIKey: LULXBGHNTHTVLP-MKMNVTDBSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.25, ALogP 1.5, HBA 6, HBD 3, PSA 99.08, QED 0.49
Compound (SMILES): C/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1
InChIKey: GSRBRNVBHRBNOC-MOSHPQCFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 295.39, ALogP 3.53, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CCOc1ccc(C(=O)N/N=C/c2cccc3cccnc23)cc1
InChIKey: AYZSUTXQDSXZBC-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.36, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): O/N=C(/c1ccccc1)c1noc(O)n1
InChIKey: LRQOVIQEWUSODA-XFFZJAGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 205.17, ALogP 1, HBA 6, HBD 2, PSA 91.74, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: RXBGKSWOEJIJHG-VCHYOVAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.33, ALogP 3.62, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): Cc1cccc(N2CCC(/N=C/N(C)C)=N2)c1
InChIKey: WNLWQXPSPUDQGA-GXDHUFHOSA-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 230.31, ALogP 2.11, HBA 3, HBD 0, PSA 31.2, QED 0.58
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)c(O)c1
InChIKey: JFRITTGVEMYYGO-QGMBQPNBSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.18, ALogP 3.94, HBA 5, HBD 2, PSA 66.74, QED 0.66
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1cccs1
InChIKey: OWKAHRHEDRVZBK-MDWZMJQESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.31, ALogP 3.07, HBA 4, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)CC#N)c1cc2ccc(O)cc2oc1=O
InChIKey: HNDALWSMSPYTAU-LZYBPNLTSA-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 285.26, ALogP 1.25, HBA 6, HBD 2, PSA 115.69, QED 0.5
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C\C(Br)=C\c2ccccc2)cc1
InChIKey: DWCOIGMVUKIFQY-UZNBDGRHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.27, ALogP 3.94, HBA 3, HBD 2, PSA 53.49, QED 0.6
Compound (SMILES): O=C1C(/C=N/Cc2ccccn2)=C(O)c2ccccc21
InChIKey: WZDNFWUKIVZYKH-LICLKQGHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.28, ALogP 2.82, HBA 4, HBD 1, PSA 62.55, QED 0.87
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/n3c(C)nnc3S)c2Cl)cc1
InChIKey: JEOLTHPUTVBPRV-CAOOACKPSA-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 346.85, ALogP 3.21, HBA 7, HBD 1, PSA 60.89, QED 0.58
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])c1csc(Nc2ccccc2)n1
InChIKey: UXFFJBKIDMSYSC-QJOMJCCJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.44, ALogP 4.17, HBA 9, HBD 2, PSA 118.75, QED 0.25
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1
InChIKey: KYSFXQOZNRWVLN-MSUUIHNZSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 296.35, ALogP 3.34, HBA 4, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): CCOc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: YHYDTWDUSXRFQC-LDADJPATSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.46, ALogP 3.9, HBA 6, HBD 1, PSA 52.3, QED 0.67
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccccc2)[nH]n1
InChIKey: NLHDKZVAHFTNKC-CIAFOILYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.36, ALogP 3.32, HBA 3, HBD 3, PSA 85.93, QED 0.4