lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5158 nM (pChEMBL 5.288000106811523)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): Cc1csc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n1
InChIKey: VZFBGCIVJNIEEI-LFYBBSHMSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 278.29, ALogP 2.51, HBA 7, HBD 2, PSA 100.65, QED 0.51
Compound (SMILES): CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: VGGCOZIFLBHMBZ-BWJHVJOTSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 293.35, ALogP 1.78, HBA 7, HBD 3, PSA 90.34, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): Cc1csc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n1
InChIKey: VZFBGCIVJNIEEI-LFYBBSHMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 278.29, ALogP 2.51, HBA 7, HBD 2, PSA 100.65, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1
InChIKey: CXGODKZKOKXDJR-HMAPJEAMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 25970 nM (pChEMBL 4.590000152587891)
Descriptors: MW 536.61, ALogP 3.05, HBA 9, HBD 1, PSA 116.42, QED 0.42
Compound (SMILES): Cc1cccc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)n1
InChIKey: SOAGHVVXWUSYSB-FYJGNVAPSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 10466 nM (pChEMBL 4.980000019073486)
Descriptors: MW 332.41, ALogP 3.49, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): COc1ccccc1/C=N/Nc1cc(N(C)C)nc(N(C)C)n1
InChIKey: KGYVKILQXKVWIJ-GZTJUZNOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.06, HBA 7, HBD 1, PSA 65.88, QED 0.65
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: NFEOIQXNGDXRIF-YDZHTSKRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 416.39, ALogP 3.47, HBA 8, HBD 1, PSA 119.85, QED 0.29
Compound (SMILES): O=C1C=C(Nc2ccccc2C(=O)O)c2ccccc2C1=O
InChIKey: DKNWWFXZRIJCFI-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 293.28, ALogP 2.6, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): Cc1cccc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)n1
InChIKey: SOAGHVVXWUSYSB-FYJGNVAPSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 10466 nM (pChEMBL 4.980000019073486)
Descriptors: MW 332.41, ALogP 3.49, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): CCN[C@H]1CN(CCCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: JUPWVANFVGSJNG-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.49, ALogP -0.35, HBA 9, HBD 2, PSA 161.94, QED 0.33
Compound (SMILES): CCN[C@H]1CN(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: WQSYAXSFXFVBTJ-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 369.49, ALogP -0.57, HBA 7, HBD 3, PSA 129.8, QED 0.62
Compound (SMILES): CCCCCCN1C(=O)O[C@@H]2[C@@]3(C)CC[C@@H]4c5ccc(O)cc5CC[C@H]4[C@@H]3C[C@]2(O)[C@@H]1c1cccc(C(N)=O)c1
InChIKey: VANHNKOMGDLCPI-NTUZMWDKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17 beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]E1 to [14C]E2 after overnight incubation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 546.71, ALogP 5.83, HBA 5, HBD 3, PSA 113.09, QED 0.38
Compound (SMILES): CCCCN1C(=O)O[C@H]2C(=C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)[C@@H]1c1cccc(C(N)=O)c1
InChIKey: ZBSAJGPHYYXBBU-LUORGDDHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17 beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]E1 to [14C]E2 after overnight incubation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.64, ALogP 5.86, HBA 4, HBD 2, PSA 92.86, QED 0.5
Compound (SMILES): CCOC(=O)C(C(=O)NCCc1ccccc1)[n+]1ccc2ccccc2c1
InChIKey: CVWDHYDHJXQDIZ-UHFFFAOYSA-O
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 363.44, ALogP 2.59, HBA 3, HBD 1, PSA 59.28, QED 0.4
Compound (SMILES): N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: XSMGFCXFKFLEMI-WEVVVXLNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 165.15, ALogP 0.89, HBA 4, HBD 1, PSA 81.52, QED 0.31
Compound (SMILES): N/N=C/c1ccc(Cl)cc1
InChIKey: YURDSJGWWXAEBA-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 30 mins by spectrophotometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 154.6, ALogP 1.63, HBA 2, HBD 1, PSA 38.38, QED 0.37
Compound (SMILES): CCOC(=O)C(C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)[n+]1ccc2ccccc2c1.[Br-]
InChIKey: HAVHQXBGNATEQB-PNAHYYPNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 407.41, ALogP 2.29, HBA 6, HBD 1, PSA 114.78, QED 0.16
Compound (SMILES): CCOC(=O)C(C(=O)N/N=C/c1ccc(Cl)cc1)[n+]1ccc2ccccc2c1.[Br-]
InChIKey: KCSLMQOJEWXCKC-PUZWSPMBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.85, ALogP 3.04, HBA 4, HBD 1, PSA 71.64, QED 0.23
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cccnc3)n1)CN2
InChIKey: YWYZSTJJOZEEKF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.39, ALogP 2.11, HBA 7, HBD 4, PSA 112.06, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccccc3)C2=O)cc1
InChIKey: YBSJBWDJGNDIOR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 311.34, ALogP 2.02, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CN(c1ccc(C(=O)NO)cc1)C1CCN(c2ccccc2)C1=O
InChIKey: JKSCFHKEBJNQOU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.37, ALogP 2.05, HBA 4, HBD 2, PSA 72.88, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(OC2CCN(c3ccccc3)C2=O)cc1
InChIKey: WDZIUWZSKDWKAK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.32, ALogP 1.99, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): CNc1ccc(C(=O)NO)cc1
InChIKey: AJLGDOFQCAKQQI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 166.18, ALogP 0.85, HBA 3, HBD 3, PSA 61.36, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(NC2CC(=O)N(c3ccccc3)C2)cc1
InChIKey: OOLHXGYPFJFYFT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 311.34, ALogP 2.02, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: ALXBWSHZBQTFJJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 325.37, ALogP 2.02, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(CCc3ccccc3)C2=O)cc1
InChIKey: OEOIWMTTYKVUJA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 339.4, ALogP 2.06, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: XDWWBVCLAOAADA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3cccc(Cl)c3)C2=O)cc1
InChIKey: TZTDSVDQFPJDKR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): CN(C)CCOc1cccc(N2CCC(Nc3ccc(C(=O)NO)cc3)C2=O)c1
InChIKey: CVDUJOYTUXQPEX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.46, ALogP 1.96, HBA 6, HBD 3, PSA 94.14, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccccc3Cl)C2=O)cc1
InChIKey: UFWROTGTGBWIJQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(Br)cc2)n1
InChIKey: ZQNQFQLEDITOJB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 41510 nM (pChEMBL 4.380000114440918)
Descriptors: MW 403.27, ALogP 2.5, HBA 6, HBD 3, PSA 116.72, QED 0.31
Compound (SMILES): C#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: VJMSQOCYJYOTAT-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 4.52, HBA 9, HBD 1, PSA 98.52, QED 0.28
Compound (SMILES): C#CCSc1nc(Nc2cccc(C(F)(F)F)c2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: NBIWBABYQYODCS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.5, ALogP 5.53, HBA 8, HBD 1, PSA 89.29, QED 0.25
Compound (SMILES): C#CCSc1nc(Cl)c(C#N)c(-c2ccccc2)n1
InChIKey: KHYSJTMYKDHLMY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 45750 nM (pChEMBL 4.340000152587891)
Descriptors: MW 285.76, ALogP 3.39, HBA 4, HBD 0, PSA 49.57, QED 0.38
Compound (SMILES): C#CCSc1nc(Cl)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: XDEOXKDBJGPICQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 375.84, ALogP 3.42, HBA 7, HBD 0, PSA 77.26, QED 0.33
Compound (SMILES): C#CCSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: GVOPPZDUXXMXNE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 59160 nM (pChEMBL 4.230000019073486)
Descriptors: MW 299.79, ALogP 3.7, HBA 4, HBD 0, PSA 49.57, QED 0.38
Compound (SMILES): C#CCSc1nc(Cl)c(C#N)c(-c2ccc(CC(C)C)cc2)n1
InChIKey: LPHKSFHRUBBDEL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 26480 nM (pChEMBL 4.579999923706055)
Descriptors: MW 341.87, ALogP 4.59, HBA 4, HBD 0, PSA 49.57, QED 0.35
Compound (SMILES): C#CCSc1nc(Cl)c(C#N)c(-c2ccc(F)cc2)n1
InChIKey: HRTQJDRDEIOJBL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 21820 nM (pChEMBL 4.659999847412109)
Descriptors: MW 303.75, ALogP 3.53, HBA 4, HBD 0, PSA 49.57, QED 0.38
Compound (SMILES): C#CCSc1nc(Cl)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIKey: PIUJGISMLABOQD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 320.2, ALogP 4.05, HBA 4, HBD 0, PSA 49.57, QED 0.37
Compound (SMILES): C#CCSc1nc(Cl)c(C#N)c(-c2ccc(F)c(F)c2)n1
InChIKey: JPDDIIRJPTXCBA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 24370 nM (pChEMBL 4.610000133514404)
Descriptors: MW 321.74, ALogP 3.67, HBA 4, HBD 0, PSA 49.57, QED 0.37
Compound (SMILES): C#CCSc1nc(Cl)c(C#N)c(-c2ccc(Br)cc2)n1
InChIKey: HNOFMCFYAFTBOQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 24710 nM (pChEMBL 4.610000133514404)
Descriptors: MW 364.65, ALogP 4.16, HBA 4, HBD 0, PSA 49.57, QED 0.36
Compound (SMILES): N#Cc1c(Cl)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1
InChIKey: HVLBFKQVFBYTIK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 97296 nM (pChEMBL 4.010000228881836)
Descriptors: MW 453.36, ALogP 5.25, HBA 7, HBD 0, PSA 80.28, QED 0.23
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(Cl)c(Cl)c3)nc(NNC(N)=S)c2C#N)cc(OC)c1OC
InChIKey: IAJKPMVARMHUQK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 98570 nM (pChEMBL 4.010000228881836)
Descriptors: MW 551.48, ALogP 4.8, HBA 9, HBD 3, PSA 127.34, QED 0.15
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
InChIKey: WCJKXQIGIZQRIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as inhibition of phosphorylation of peptide substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.93, ALogP 5.54, HBA 4, HBD 2, PSA 91.92, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1
InChIKey: IIDTUADQWHMXCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as inhibition of phosphorylation of peptide substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.83, ALogP 3.88, HBA 4, HBD 2, PSA 91.92, QED 0.6
Compound (SMILES): CCN(C)S(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1
InChIKey: JLIADOPNPNQIHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) assessed as inhibition of phosphorylation of peptide substrate
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 428.85, ALogP 3.33, HBA 4, HBD 2, PSA 95.16, QED 0.59
Compound (SMILES): CCN(C)S(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
InChIKey: LLAFAUCUKNMECC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) assessed as inhibition of phosphorylation of peptide substrate
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 504.95, ALogP 5, HBA 4, HBD 2, PSA 95.16, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCNCc1ccccc1
InChIKey: VGCNXBCCOLTKPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 5278 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.38, ALogP 2.85, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNCc1ccccc1
InChIKey: ZIWHGGCFHGETOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 322.41, ALogP 3.24, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1ccccc1
InChIKey: OVSULVUWCMANAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 336.44, ALogP 3.63, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccccc1
InChIKey: AFZKLKOFXUIXAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 1706 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.46, ALogP 4.02, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccccc1
InChIKey: CBPLVCKGKVDMPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.49, ALogP 4.41, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCNCc1ccccc1F
InChIKey: JYNMKZFQYMCCLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 2027 nM (pChEMBL 5.690000057220459)
Descriptors: MW 326.37, ALogP 2.99, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNCc1ccccc1F
InChIKey: VUMWKZRTOJCTDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 340.4, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1ccccc1F
InChIKey: LQWYGHACJQGBFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 354.43, ALogP 3.77, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccccc1F
InChIKey: ABMUIKNLWXQBLZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 2377 nM (pChEMBL 5.619999885559082)
Descriptors: MW 368.45, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccccc1F
InChIKey: XKDPNCLQBQTTEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.48, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNCc1ccc(F)cc1
InChIKey: HXEPFYKTZGQERY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.4, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1ccc(F)cc1
InChIKey: KSCFZHJXBZDDOT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 9196 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.43, ALogP 3.77, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccc(F)cc1
InChIKey: UCDNIEFZLVXXCD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.45, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccc(F)cc1
InChIKey: ZXFDHNOVGDGIGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.48, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCNCc1ccc(F)cc1F
InChIKey: GCDDVKBHBCMYIE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 8183 nM (pChEMBL 5.090000152587891)
Descriptors: MW 344.36, ALogP 3.13, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNCc1ccc(F)cc1F
InChIKey: LMFZZLKPWAMHLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.39, ALogP 3.52, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1ccc(F)cc1F
InChIKey: RAMACCWHONZEEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 8095 nM (pChEMBL 5.090000152587891)
Descriptors: MW 372.42, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccc(F)cc1F
InChIKey: VCMCOZQOXDBOJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 1865 nM (pChEMBL 5.730000019073486)
Descriptors: MW 386.44, ALogP 4.3, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccc(F)cc1F
InChIKey: ZCXKNMJBIIVQIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 400.47, ALogP 4.69, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCNCc1cccc(Cl)c1
InChIKey: SNDCJHZKJYXGKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 342.83, ALogP 3.51, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNCc1cccc(Cl)c1
InChIKey: KTSMPOOZTUCYQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.85, ALogP 3.9, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1cccc(Cl)c1
InChIKey: JZLIAEXQDTVQDQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 4598 nM (pChEMBL 5.340000152587891)
Descriptors: MW 370.88, ALogP 4.29, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1cccc(Cl)c1
InChIKey: FGKIQUDSHAMYKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 2632 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.91, ALogP 4.68, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1cccc(Cl)c1
InChIKey: XMMRXYIBDPVENS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 5 mins by Ellman's method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 398.93, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: UIOQCPHTCWIKNX-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.46, ALogP 2.62, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: GZXRFDYECYFNCR-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 354.46, ALogP 2.62, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1cc(C)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: JPLZNLANFXMHIL-DLBZAZTESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 353.47, ALogP 3.22, HBA 5, HBD 4, PSA 106.06, QED 0.66
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CC(F)F)cnc2C(N)=O)c1
InChIKey: LLZHRSCYVOYAIL-NSHDSACASA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.4, ALogP 2.33, HBA 6, HBD 4, PSA 118.95, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NC[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1
InChIKey: FDIMKCQGUSVISE-GFCCVEGCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.36, ALogP 2.24, HBA 6, HBD 4, PSA 118.95, QED 0.62
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NCC3(N)CC3)cnc2C(N)=O)c1
InChIKey: ZMPWABKGLZAGLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 326.4, ALogP 1.84, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): COC[C@H](N)CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1
InChIKey: AQIMRZVVRRUVKP-GFCCVEGCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 344.42, ALogP 1.32, HBA 7, HBD 4, PSA 128.18, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: OVSQQNNOSFCOQB-DZGCQCFKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 404.5, ALogP 0.86, HBA 8, HBD 4, PSA 153.09, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1
InChIKey: LQOICNDBWYGHPJ-GFCCVEGCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 392.49, ALogP 0.72, HBA 8, HBD 4, PSA 153.09, QED 0.51
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CCS(C)(=O)=O)cnc2C(N)=O)c1
InChIKey: VLNPTNLCXAVWMC-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.51, ALogP 1.11, HBA 8, HBD 4, PSA 153.09, QED 0.48
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(C(F)(F)F)n1
InChIKey: WEMLZLDOVOESKB-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 394.4, ALogP 3.02, HBA 6, HBD 4, PSA 118.95, QED 0.62
Compound (SMILES): COc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: FKIIXDSAFIESPT-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 370.46, ALogP 2.32, HBA 7, HBD 4, PSA 128.18, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)nc(C)c1-c1cnn(C)c1
InChIKey: ONQXJCAIAGVKRH-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 434.55, ALogP 3.02, HBA 8, HBD 4, PSA 136.77, QED 0.47
Compound (SMILES): Cc1cc(CC(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIKey: KCBDSUFULWMYMV-DLBZAZTESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 412.54, ALogP 2.62, HBA 7, HBD 5, PSA 139.18, QED 0.47
Compound (SMILES): Cc1cc(C(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIKey: GAKAFNUKJGXLLC-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.51, ALogP 2.54, HBA 7, HBD 5, PSA 139.18, QED 0.5
Compound (SMILES): Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)cc(OCC(C)(C)O)n1
InChIKey: GKCOFLVDCMKDGE-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.53, ALogP 1.85, HBA 9, HBD 5, PSA 161.3, QED 0.42
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)nc(-n2nccn2)n1
InChIKey: NVIPEZKGZKSMPT-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 408.47, ALogP 1.29, HBA 10, HBD 4, PSA 162.55, QED 0.47
Compound (SMILES): COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: MICOMLRETSSUOK-DZGCQCFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.5, ALogP 0.56, HBA 9, HBD 4, PSA 162.32, QED 0.52
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NC(C)c3ncc[nH]3)cnc2C(N)=O)c1
InChIKey: IQNQCFVVBVLBQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 351.41, ALogP 2.83, HBA 6, HBD 4, PSA 121.61, QED 0.54
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3O)cnc2C(N)=O)c1
InChIKey: HPROZIJWDVYNDL-ZBFHGGJFSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 355.44, ALogP 2.65, HBA 6, HBD 4, PSA 113.16, QED 0.66
Compound (SMILES): Cc1cc(CCC(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIKey: DXXJEYYXOKYVIX-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.57, ALogP 3.01, HBA 7, HBD 5, PSA 139.18, QED 0.44
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)nc(C)c1-c1cnn(C)c1
InChIKey: QUIDCZLIUAWQRV-FUHWJXTLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.59, ALogP 1.26, HBA 10, HBD 4, PSA 170.91, QED 0.4
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-n2nccn2)n1
InChIKey: FUEPXJJVRBOKRN-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 393.46, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): CC(C)c1cccc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)n1
InChIKey: LYICQKRLEUQWKM-XJKSGUPXSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.52, ALogP 1.37, HBA 8, HBD 4, PSA 153.09, QED 0.55
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1-c1nc2ccccc2[nH]1
InChIKey: WVYPOHDPGYBAGO-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.43, ALogP 2.41, HBA 5, HBD 4, PSA 122.71, QED 0.58
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1-c1cc2ccccc2[nH]1
InChIKey: YACNMLLIRLXUQZ-GXTWGEPZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 350.43, ALogP 2.41, HBA 5, HBD 4, PSA 122.71, QED 0.58