lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)C(C)C)CC1
InChIKey: TYRDPCSFZWEJDY-HYARGMPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.49, ALogP 1.6, HBA 7, HBD 1, PSA 116.84, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nncc(-c2ccccc2)n1
InChIKey: OWKKQXYVVKQSHP-CIAFOILYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.4, ALogP 2.77, HBA 7, HBD 2, PSA 100.85, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)C1COc2ccccc2O1
InChIKey: LKOXGENSQWFWJU-NHDPSOOVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.39, ALogP 1.76, HBA 6, HBD 2, PSA 97.71, QED 0.53
Compound (SMILES): CCOc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
InChIKey: OQQNQLIWFHYEPM-CIAFOILYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.41, ALogP 3.5, HBA 5, HBD 2, PSA 88.06, QED 0.53
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2)s1
InChIKey: CBGIFYIBZVRNHM-FSJBWODESA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 11350 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.01, ALogP 4.09, HBA 8, HBD 2, PSA 122.1, QED 0.37
Compound (SMILES): O=c1cc(-c2ccncc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: AIFZSBHXMGFRIE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.26, ALogP 2.14, HBA 5, HBD 1, PSA 93.82, QED 0.59
Compound (SMILES): C/C(=N\C1CCCC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: USDVXIYQQBUUOD-YBFXNURJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.45, ALogP 3.84, HBA 5, HBD 1, PSA 63.04, QED 0.74
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/CCc1ccccc1
InChIKey: UUSHVHZSHPDPSW-XSFVSMFZSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 85360 nM (pChEMBL 4.070000171661377)
Descriptors: MW 305.38, ALogP 3.14, HBA 3, HBD 1, PSA 50.15, QED 0.72
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1C
InChIKey: NEDOWIUCPHXIER-KEBDBYFISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.39, ALogP 3.35, HBA 8, HBD 2, PSA 148.46, QED 0.36
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: GLSRWGJULBVUTE-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.52, ALogP 3.48, HBA 7, HBD 2, PSA 109.21, QED 0.45
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/N3C(=O)c4cccc5cccc(c45)C3=O)c2=O)cc1
InChIKey: WOPMMEIHKMAGPH-DHRITJCHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.43, ALogP 3.57, HBA 5, HBD 1, PSA 87.53, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccccc1F
InChIKey: ANGPKHJAKPSOMV-RGVLZGJSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.34, ALogP 2.38, HBA 4, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O
InChIKey: ZPOOQILWHVXHRV-FOKLQQMPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.48, ALogP 4.42, HBA 6, HBD 1, PSA 83.17, QED 0.4
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: KWJRQOKTUYTEGA-JMIUGGIZSA-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 397.49, ALogP 3.3, HBA 7, HBD 2, PSA 92.14, QED 0.41
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: FZXGIJRTZMHHFI-AFUMVMLFSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 464.51, ALogP 2.82, HBA 8, HBD 2, PSA 131.33, QED 0.4
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C(C)C
InChIKey: ZXPUGLDUMUINPS-CXUHLZMHSA-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 286.34, ALogP 1.58, HBA 4, HBD 2, PSA 79.25, QED 0.66
Compound (SMILES): Cc1ccc2cccc(/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)c2n1
InChIKey: OKVVSJSJFPXEJA-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 4.08, HBA 4, HBD 1, PSA 63.04, QED 0.57
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cc(Cl)ccc1Cl
InChIKey: DAGLTSXJYHDYLM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Mca-RPPGFSAFK(Dnp)-OH as substrate incubated for 15 mins prior to substrate addition measured after 20 to 30 mins by fluorimetric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.7, ALogP 4.07, HBA 4, HBD 3, PSA 104.19, QED 0.52
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: HORNJPKKXLGEPK-INIZCTEOSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.39, ALogP 2.42, HBA 4, HBD 3, PSA 104.19, QED 0.62
Compound (SMILES): Cc1ccccc1[C@@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: HORNJPKKXLGEPK-MRXNPFEDSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 365.39, ALogP 2.42, HBA 4, HBD 3, PSA 104.19, QED 0.62
Compound (SMILES): COc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1
InChIKey: FYWIDMUFZJDGBW-AWEZNQCLSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 399.38, ALogP 2.26, HBA 5, HBD 3, PSA 113.42, QED 0.56
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccccc1C(F)(F)F
InChIKey: YXWWGITXGQDYPS-AWEZNQCLSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.35, ALogP 3.27, HBA 4, HBD 3, PSA 104.19, QED 0.52
Compound (SMILES): Cc1ccc(C)c(-n2[nH]c(C(=O)NC(CC(=O)O)c3ccc(-c4ccccc4)cc3)cc2=O)c1
InChIKey: MKEZUDZARMNNGH-UHFFFAOYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.51, ALogP 4.4, HBA 4, HBD 3, PSA 104.19, QED 0.38
Compound (SMILES): Cc1ccc(C)c(-n2[nH]c(C(=O)NC(CC(=O)O)c3ccc(F)cc3)cc2=O)c1
InChIKey: YBVHBZGXPINVMH-UHFFFAOYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 397.41, ALogP 2.87, HBA 4, HBD 3, PSA 104.19, QED 0.59
Compound (SMILES): Cc1cccc([C@H](CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3F)[nH]2)c1
InChIKey: SBFJKFXXBXPDTM-HNNXBMFYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.38, ALogP 2.56, HBA 4, HBD 3, PSA 104.19, QED 0.61
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1
InChIKey: DGGLFHJMXJUSDG-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.38, ALogP 2.56, HBA 4, HBD 3, PSA 104.19, QED 0.61
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: HPTZVPGJYCYQTK-UHFFFAOYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.44, ALogP 4.06, HBA 4, HBD 3, PSA 104.19, QED 0.38
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2Cl)[nH]1
InChIKey: GTOJQNMTWHWUID-HNNXBMFYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.83, ALogP 3.07, HBA 4, HBD 3, PSA 104.19, QED 0.59
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2cccc(F)c2)[nH]1
InChIKey: POTOTFVDJBVDSY-INIZCTEOSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 383.38, ALogP 2.56, HBA 4, HBD 3, PSA 104.19, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1C(CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1
InChIKey: RBEZSHHCHZQMGK-UHFFFAOYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.37, ALogP 2.7, HBA 4, HBD 3, PSA 104.19, QED 0.59
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1cccc(Cl)c1Cl
InChIKey: AHKVRRBDQMQORX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Mca-RPPGFSAFK(Dnp)-OH as substrate incubated for 15 mins prior to substrate addition measured after 20 to 30 mins by fluorimetric analysis
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 420.25, ALogP 3.42, HBA 4, HBD 3, PSA 104.19, QED 0.57
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2ccc(F)cc2)[nH]1
InChIKey: CFPRNMOXLMJNHF-INIZCTEOSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 383.38, ALogP 2.56, HBA 4, HBD 3, PSA 104.19, QED 0.61
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(F)cc2F)[nH]1)c1cccc(Cl)c1Cl
InChIKey: RJIGPSGMKTUBKR-UHFFFAOYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.23, ALogP 3.7, HBA 4, HBD 3, PSA 104.19, QED 0.53
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2cccc(Cl)c2)[nH]1
InChIKey: WBBBGKCWGIFSGZ-INIZCTEOSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 399.83, ALogP 3.07, HBA 4, HBD 3, PSA 104.19, QED 0.59
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(Oc2ccccc2)cc1
InChIKey: WCERXIPSPJLCLF-UHFFFAOYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.46, ALogP 3.9, HBA 5, HBD 3, PSA 113.42, QED 0.38
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccccc1
InChIKey: WCOPBGMZNVJCMU-UHFFFAOYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 369.35, ALogP 2.25, HBA 4, HBD 3, PSA 104.19, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)CC1
InChIKey: HJJVOXHADCHSSN-INIZCTEOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.49, ALogP 0.43, HBA 7, HBD 3, PSA 154.04, QED 0.5
Compound (SMILES): Cc1ccc([C@H](CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3F)[nH]2)cc1
InChIKey: LBNTZSIGDIYNMB-HNNXBMFYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 383.38, ALogP 2.56, HBA 4, HBD 3, PSA 104.19, QED 0.61
Compound (SMILES): CC(C)n1[nH]c2ccccc2c1=O
InChIKey: XIMAECNFJCQOPQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 176.22, ALogP 1.91, HBA 2, HBD 1, PSA 37.79, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: KZIZMODHIILEFL-WGOQTCKBSA-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 480.5, ALogP 2.4, HBA 7, HBD 1, PSA 116.84, QED 0.32
Compound (SMILES): CCSCC(C)(C)n1[nH]c2ccccc2c1=O
InChIKey: OHRKOWRVNYKISA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67615 nM (pChEMBL 4.170000076293945)
Descriptors: MW 250.37, ALogP 2.82, HBA 3, HBD 1, PSA 37.79, QED 0.91
Compound (SMILES): Cc1c(Cc2c(=O)[nH]n3c(=O)cc(C4CCOCC4)[nH]c23)cccc1C(F)(F)F
InChIKey: QTRZEWRZXOSHOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.39, ALogP 3.13, HBA 4, HBD 2, PSA 79.36, QED 0.7
Compound (SMILES): CCOc1ccccc1/N=N/c1c(C)[nH]n(C(N)=S)c1=O
InChIKey: GNIXQUTXGDLZKC-FOCLMDBBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.36, ALogP 2.39, HBA 6, HBD 2, PSA 97.76, QED 0.67
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(C(F)(F)F)c1
InChIKey: NDNLOGFEEIBEMS-ISLYRVAYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.31, ALogP 3.01, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(Cl)c1
InChIKey: OSJDAPBFVFNIFI-CCEZHUSRSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.75, ALogP 2.65, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1c(/N=N/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]n(C(N)=S)c2=O)cccc1[N+](=O)[O-]
InChIKey: YPDHNWZMJLSASJ-FMQUCBEESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.4, ALogP 3.48, HBA 9, HBD 2, PSA 174.81, QED 0.27
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Cl)cc1Cl
InChIKey: QXURMSDLFLMXBT-FOCLMDBBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.2, ALogP 3.3, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1cccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)c1C
InChIKey: XVDUMGUVHWCGGZ-FOCLMDBBSA-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 289.36, ALogP 2.61, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: GURGQBQXFIGFML-WUKNDPDISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.36, ALogP 1.95, HBA 6, HBD 3, PSA 117.63, QED 0.59
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIKey: YTANWPOSHNOSGU-CCEZHUSRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.75, ALogP 2.55, HBA 7, HBD 2, PSA 131.67, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: YAGSXACUZBIQGP-ISLYRVAYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.5, ALogP 2.02, HBA 7, HBD 2, PSA 125.91, QED 0.57
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccccc1C(F)(F)F
InChIKey: QHJICCNZXUBFMC-ISLYRVAYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.31, ALogP 3.01, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1ccccc1/N=N/c1c(C)[nH]n(C(N)=S)c1=O
InChIKey: YEZMGZURKWDRIV-CCEZHUSRSA-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 275.34, ALogP 2.3, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HJXHIVMJEZKFMO-ISLYRVAYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.48, ALogP 1.78, HBA 7, HBD 2, PSA 125.91, QED 0.6
Compound (SMILES): Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1C
InChIKey: RHBXXKXINVFILS-FOCLMDBBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.36, ALogP 2.61, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: FVSXAAIFPCFSGC-CCEZHUSRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.34, ALogP 2.3, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Br)cc1
InChIKey: KMUKJMGGGCHKSR-CCEZHUSRSA-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 340.21, ALogP 2.75, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc([N+](=O)[O-])c1C
InChIKey: ODPFDBFFPIWFIX-CCEZHUSRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.33, ALogP 2.21, HBA 7, HBD 2, PSA 131.67, QED 0.39
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cc(C(F)(F)F)ccc1Cl
InChIKey: VKXNABHNRDYYCK-VHEBQXMUSA-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 363.75, ALogP 3.66, HBA 5, HBD 2, PSA 88.53, QED 0.63
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=N/c1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(C(N)=S)c1=O
InChIKey: XXEYUOXFLCJITB-FMQUCBEESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.4, ALogP 3.48, HBA 9, HBD 2, PSA 174.81, QED 0.27
Compound (SMILES): CC(=O)N(C)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: DQHIXMIUPXATSX-WUKNDPDISA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.39, ALogP 1.97, HBA 6, HBD 2, PSA 108.84, QED 0.66
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=N/c1c(C)[nH]n(C(N)=S)c1=O
InChIKey: KBUDHIFJPBZMIW-CCEZHUSRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.33, ALogP 2.21, HBA 7, HBD 2, PSA 131.67, QED 0.39
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: ATZWHNZFEADWAG-FMQUCBEESA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.54, ALogP 2.56, HBA 7, HBD 2, PSA 125.91, QED 0.58
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc2ccccc2c1
InChIKey: HSKDLXQAHVYSFB-ISLYRVAYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.37, ALogP 3.15, HBA 5, HBD 2, PSA 88.53, QED 0.56
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cc(-c2ccc(Br)cc2)[nH]n1
InChIKey: KBMCQMGJQGUZHR-FMQUCBEESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.27, ALogP 3.14, HBA 6, HBD 3, PSA 117.21, QED 0.46
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(C2=NOCC2)c1Cl
InChIKey: QZCKRQFSHNNDPY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.84, ALogP 1.43, HBA 7, HBD 1, PSA 110.59, QED 0.78
Compound (SMILES): Cc1[nH]n(-c2nc3cc(-c4ccc(Cl)cc4)ccc3[nH]2)c(=O)c1Cc1ccccc1
InChIKey: OUCVDANALLOHKA-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.9, ALogP 5.26, HBA 3, HBD 2, PSA 66.47, QED 0.42
Compound (SMILES): Cc1ccc(-c2ccc3[nH]c(-n4[nH]c(C)c(Cc5ccccc5)c4=O)nc3c2)cc1
InChIKey: ALDOGXGGBNMTKN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.48, ALogP 4.92, HBA 3, HBD 2, PSA 66.47, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccc(Cl)c(Cl)c4)c3=O)nc2c1
InChIKey: HCQYYPFKGYBVRN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.27, ALogP 4.56, HBA 3, HBD 2, PSA 66.47, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccccc4Cl)c3=O)nc2c1
InChIKey: XSYJZHYZUDDION-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.83, ALogP 3.9, HBA 3, HBD 2, PSA 66.47, QED 0.59
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3=O)nc2c1
InChIKey: FIOUQFTYBYXJJU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 352.83, ALogP 3.9, HBA 3, HBD 2, PSA 66.47, QED 0.59
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccc(F)cc4)c3=O)nc2c1
InChIKey: ZTPOXXDDYBSZRX-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 336.37, ALogP 3.39, HBA 3, HBD 2, PSA 66.47, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccc(C(C)(C)C)cc4)c3=O)nc2c1
InChIKey: ZQHUMWKUIOTHPE-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.49, ALogP 4.55, HBA 3, HBD 2, PSA 66.47, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccc(-c5ccccc5)cc4)c3=O)nc2c1
InChIKey: QBPUEPQUUYQOIS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 394.48, ALogP 4.92, HBA 3, HBD 2, PSA 66.47, QED 0.45
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C
InChIKey: XZQXOUJKVOYPAH-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP 1.78, HBA 2, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccccc1Cl
InChIKey: GBMZBMSAUIOTPR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.8, ALogP 3.59, HBA 3, HBD 2, PSA 66.47, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccccc4)c3=O)nc2c1
InChIKey: IQOKQFQFGHZHJT-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 318.38, ALogP 3.25, HBA 3, HBD 2, PSA 66.47, QED 0.61
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccccc4)c3=O)nc2c1C
InChIKey: MWMRPTYZFQYMLY-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 3.56, HBA 3, HBD 2, PSA 66.47, QED 0.6
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C
InChIKey: HBDILVUMAQZKJZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.25, ALogP 1.66, HBA 3, HBD 2, PSA 66.47, QED 0.66
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C
InChIKey: ICRINYJHBYGDKB-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.31, ALogP 2.39, HBA 4, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1C
InChIKey: PKJUZOJUVBVBRY-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 1.92, HBA 4, HBD 1, PSA 63.82, QED 0.69
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3n2C)c(=O)c1C
InChIKey: DUFUGMITKXREKE-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 1.67, HBA 4, HBD 1, PSA 55.61, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ncccn2)c(=O)c1C
InChIKey: OATDPQFSTJFYMH-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.21, ALogP 0.57, HBA 4, HBD 1, PSA 63.57, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccccn2)c(=O)c1C
InChIKey: NOPNDBIUYKYAIR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.22, ALogP 1.18, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(C)c(C)c3=O)nc2c1
InChIKey: CBFRDOOQIJOTKC-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 242.28, ALogP 1.97, HBA 3, HBD 2, PSA 66.47, QED 0.68
Compound (SMILES): Cc1[nH]n(-c2nc3c(C)cccc3[nH]2)c(=O)c1C
InChIKey: IVFAYOYPXCSPBI-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 1.97, HBA 3, HBD 2, PSA 66.47, QED 0.68
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc2ccccc2c1
InChIKey: SSOBDRLWDQYZPC-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 354.41, ALogP 4.09, HBA 3, HBD 2, PSA 66.47, QED 0.51
Compound (SMILES): COC(=O)Cc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O
InChIKey: IPFYJVKJFSKDNT-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 286.29, ALogP 1.07, HBA 5, HBD 2, PSA 92.77, QED 0.7
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CC(=O)O
InChIKey: VTXCVEGDKYTZPT-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 272.26, ALogP 0.98, HBA 4, HBD 3, PSA 103.77, QED 0.66
Compound (SMILES): Cc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3[nH]2)c1=O
InChIKey: QMSKOZRAQNKEPN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 3.02, HBA 3, HBD 2, PSA 66.47, QED 0.6
Compound (SMILES): O=c1c(Cc2ccccc2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
InChIKey: AOLXMSFMEMCRMO-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.3, HBA 3, HBD 2, PSA 66.47, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(-c4ccccc4)c(C)c3=O)nc2c1
InChIKey: XBMFBFSDFZLCCZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 304.35, ALogP 3.33, HBA 3, HBD 2, PSA 66.47, QED 0.6
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1cccc(Cl)c1
InChIKey: OVUPJFYXJRFEFS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 338.8, ALogP 3.59, HBA 3, HBD 2, PSA 66.47, QED 0.6
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(Cl)cc1
InChIKey: HULOUGOQMNOMLH-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.8, ALogP 3.59, HBA 3, HBD 2, PSA 66.47, QED 0.6
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(Cl)cc1Cl
InChIKey: JKCMHDUAYYGILX-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.24, ALogP 4.25, HBA 3, HBD 2, PSA 66.47, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(Cl)c(Cl)c1
InChIKey: XEWGQKKEEPOSJO-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 373.24, ALogP 4.25, HBA 3, HBD 2, PSA 66.47, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: ZVEZSOZJIXZQJL-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.35, ALogP 3.96, HBA 3, HBD 2, PSA 66.47, QED 0.57
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(F)cc1
InChIKey: FSPWYXGPFRBWDI-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.34, ALogP 3.08, HBA 3, HBD 2, PSA 66.47, QED 0.61
Compound (SMILES): COc1ccc(Cc2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
InChIKey: KPAGOVKISQFVDZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.38, ALogP 2.95, HBA 4, HBD 2, PSA 75.7, QED 0.6
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(-c2ccccc2)cc1
InChIKey: ROZAWTSUIYPFPX-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.45, ALogP 4.61, HBA 3, HBD 2, PSA 66.47, QED 0.48