lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc(-c2ccccc2)nn1-c1ccccn1
InChIKey: GHSRLQHTSTVQNM-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 237.26, ALogP 2.64, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc5ncccc5c4)c3c2)cn1
InChIKey: FEPYBAFFXFFSLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R mutant expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.4, ALogP 4.32, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: GJDYHVMPMKOHGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R mutant expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 325.38, ALogP 3.76, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4cnn(C5CCNCC5)c4)cc23)cc1Cl
InChIKey: UIVCMCJROZMDFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R mutant expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.9, ALogP 4.95, HBA 6, HBD 2, PSA 67.66, QED 0.49
Compound (SMILES): c1cnc2ccc(Nc3ncnc4ccc(-c5cnn(C6CCNCC6)c5)cc34)cc2c1
InChIKey: GQNNNKXWKABPNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R mutant expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.51, ALogP 4.71, HBA 7, HBD 2, PSA 80.55, QED 0.44
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.Cl
InChIKey: MVDKAMNZUXHNQB-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of 6x-His-tagged Staphylococcus aureus diapophytoene desaturase expressed in Escherichia coli BL21 (DE3) using diapophytoene substrate after overnight incubation
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 335.49, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: QPJHDYDKEHLCGZ-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of 6x-His-tagged Staphylococcus aureus diapophytoene desaturase expressed in Escherichia coli BL21 (DE3) using diapophytoene substrate after overnight incubation
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 384.36, ALogP 5.86, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIKey: KUQVXVHAPSBQFZ-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of 6x-His-tagged Staphylococcus aureus diapophytoene desaturase expressed in Escherichia coli BL21 (DE3) using diapophytoene substrate after overnight incubation
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.33, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIKey: KJIJROQSYYMIGX-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of 6x-His-tagged Staphylococcus aureus diapophytoene desaturase expressed in Escherichia coli BL21 (DE3) using diapophytoene substrate after overnight incubation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.44, ALogP 5.73, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): COCCC(=O)NN(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)NC(=O)c1ccc(OC)cc1)NC(=O)Nc1ccccc1)NC(=O)c1ccc(Cl)cc1)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: UWZMZVSLKFXELD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 1588.95
Compound (SMILES): COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccccc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: VLCUEJVDJGHEME-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1153.51
Compound (SMILES): COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccc(Br)cc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: YFBYVFHDSGPNAA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Inhibition of FP-Rh probe binding to recombinant PAFAH1B2 (unknown origin) doped in human HeLa cell lysate incubated for 30 mins followed by FP-Rh probe addition measured after 10 mins by ABPP gel-based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1232.41
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)no1
InChIKey: LVUVWJASQQPDSL-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophosphate by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.43, ALogP 1, HBA 10, HBD 4, PSA 181.78, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)c1C
InChIKey: JJZFSJXETRBCPR-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophosphate by fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.46, ALogP 1.31, HBA 10, HBD 4, PSA 181.78, QED 0.34
Compound (SMILES): Nc1nc2ncc(CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2c(=O)[nH]1
InChIKey: FVAJQURHLLKNKM-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophosphate by fluorescence polarization assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 425.43, ALogP 0.5, HBA 10, HBD 4, PSA 181.53, QED 0.34
Compound (SMILES): Nc1nc2ncc(CNc3ccc(S(=O)(=O)Nc4ccccn4)cc3)nc2c(=O)[nH]1
InChIKey: DAGXPWGTCZWJEH-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophosphate by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.45, ALogP 1.1, HBA 9, HBD 4, PSA 168.64, QED 0.35
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)nc(OC)n1
InChIKey: UWYSUYORSGKFOE-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophosphate by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.49, ALogP 0.52, HBA 12, HBD 4, PSA 199.99, QED 0.27
Compound (SMILES): COc1ncnc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)c1OC
InChIKey: ZTLORMYCRDNTJT-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophosphate by fluorescence polarization assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 485.49, ALogP 0.52, HBA 12, HBD 4, PSA 199.99, QED 0.27
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc1
InChIKey: UBKWSJFITPTBES-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophosphate by fluorescence polarization assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.46, ALogP 1.32, HBA 9, HBD 4, PSA 169.74, QED 0.35
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIKey: IFXPLBJPAQFDLV-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr in presence of sodium pyrophosphate by fluorescence polarization assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.4, ALogP -0.27, HBA 9, HBD 4, PSA 172.82, QED 0.46
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(Cl)cc2)c1
InChIKey: LILDZVMCXPVDFR-OWOJBTEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as induction of calcium influx at 30 uM after 6 mins by Fluo-4 dye-based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.69, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: WFSFEJJQFJYRFU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 433.29, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)c1ccc(OC)cc1)C(=O)CN(NC(=O)Nc1ccccc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)CN(NC(=O)Cc1ccccc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: XHGVTFGUIDXZJQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1549.92
Compound (SMILES): COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccccc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)CNNC(=O)c1ccc(-c2ccc(Br)cc2)s1
InChIKey: CRBHVFVHDFOGPE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1127.52
Compound (SMILES): COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccc(N(C)C)cc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: LBMLBORJIBPVJP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1196.58
Compound (SMILES): NC(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: NVJHNIKGVKWAGW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 380.22, ALogP 2.48, HBA 6, HBD 1, PSA 91.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: PHQBXCTZDRMXMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 237.26, ALogP 2.17, HBA 3, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): O=C(NCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)OCc1ccccc1
InChIKey: SAIBPCDKEKGITF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 2423 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.42, ALogP 4.02, HBA 4, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)nc12
InChIKey: JKCKQJATUNERKN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 266.3, ALogP 2.91, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12
InChIKey: IRNPOAKXQQBTOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 331.17, ALogP 3.36, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12
InChIKey: GKHVECTULDXARR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 270.26, ALogP 2.74, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3c(O)cccc3c(=O)[nH]2)cc1
InChIKey: MCCQXQRJNJXHRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 252.27, ALogP 2.6, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2c(O)cccc12
InChIKey: IFOOEZCGGVWMDI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 317.14, ALogP 3.06, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2)nc2c(O)cccc12
InChIKey: RNMBZYKZMPEIAZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 256.24, ALogP 2.43, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN(C)C)cc2)c(=O)c2cc(OC)ccc12
InChIKey: LHBNPXGOTAFCPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged cytoplasmic VEGFR2 (789 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by HTRF assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 470.53, ALogP 4.16, HBA 7, HBD 0, PSA 70, QED 0.36
Compound (SMILES): CCN(CC)CCOc1ccc(-n2c3c(c4ccc(OC)cc4c2=O)C(=O)c2cc(OC)ccc2-3)cc1
InChIKey: IHOCKMJZXQKEPT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged cytoplasmic VEGFR2 (789 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by HTRF assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 498.58, ALogP 4.94, HBA 7, HBD 0, PSA 70, QED 0.29
Compound (SMILES): CN(C)CCOc1ccc(-n2c3c(c4ccc(O)cc4c2=O)C(=O)c2cc(O)ccc2-3)cc1
InChIKey: YGQUPAVDJCLCSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged cytoplasmic VEGFR2 (789 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.47, ALogP 3.55, HBA 7, HBD 2, PSA 92, QED 0.43
Compound (SMILES): CCN(CC)CCOc1ccc(-n2c3c(c4ccc(O)cc4c2=O)C(=O)c2cc(O)ccc2-3)cc1
InChIKey: SHHHKAVMEUEQFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged cytoplasmic VEGFR2 (789 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.53, ALogP 4.33, HBA 7, HBD 2, PSA 92, QED 0.37
Compound (SMILES): O=C1c2cc(O)ccc2-c2c1c1ccc(O)cc1c(=O)n2-c1ccc(OCCN2CCCC2)cc1
InChIKey: LDHAGULOSJFYCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged cytoplasmic VEGFR2 (789 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 468.51, ALogP 4.09, HBA 7, HBD 2, PSA 92, QED 0.4
Compound (SMILES): O=C1c2cc(O)ccc2-c2c1c1ccc(O)cc1c(=O)n2-c1ccc(OCCN2CCCCC2)cc1
InChIKey: LCURDXFIGFCBEV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged cytoplasmic VEGFR2 (789 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.54, ALogP 4.48, HBA 7, HBD 2, PSA 92, QED 0.38
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)c1C
InChIKey: BVYWIQHJXAEJOD-LJQANCHMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by Nrf2 peptide addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.58, ALogP 4.79, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2C(=O)O)ccc1OC
InChIKey: MUUCGSVEZHLUSR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2cccc(C(=O)O)c2)ccc1OC.O=C(O)C(F)(F)F
InChIKey: VRWZLXJTWSGKHG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: KQGRJTMRAQWNLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 200.77 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: JWVDWFCWBCLOMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: ODNFWKZGOQDLPQ-UQKRIMTDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: ODNFWKZGOQDLPQ-PFEQFJNWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 234.23 nM (pChEMBL 6.630000114440918)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 388.62 nM (pChEMBL 6.409999847412109)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIKey: OUUHZXOSBUCFJO-ZKBLBJRCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by mass spectrometric method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 674.04, ALogP 4.83, HBA 7, HBD 4, PSA 127.6, QED 0.21
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(Cl)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: FLPNJGZGZRYFNK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 433.86, ALogP 0.4, HBA 11, HBD 2, PSA 134.42, QED 0.33
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: OYZRBANGKNWYNU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 491.51, ALogP 1.12, HBA 12, HBD 3, PSA 154.65, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): COc1cc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc(OC)c1OC
InChIKey: HHDYRXKUDYTQHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 565.59, ALogP 1.44, HBA 14, HBD 2, PSA 162.11, QED 0.22
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(C(=O)NO)cn3)n(C)c2n1
InChIKey: DAYLWSSRTURXPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 573.54, ALogP 2.44, HBA 12, HBD 2, PSA 143.65, QED 0.25
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(F)(F)F)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: BRNKRTPTUZOCPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 543.51, ALogP 2.43, HBA 11, HBD 2, PSA 134.42, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: QHYVUXHAPSTTDP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 611.51, ALogP 3.45, HBA 11, HBD 2, PSA 134.42, QED 0.19
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(Cl)c(C(F)(F)F)c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: KWGOYJWGMAKDGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 577.96, ALogP 3.08, HBA 11, HBD 2, PSA 134.42, QED 0.26
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: JSWBEZKWVWBEIP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 519.52, ALogP 1.14, HBA 13, HBD 2, PSA 152.88, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(S(C)(=O)=O)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: MEVLDKCVPRQTFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 553.61, ALogP 0.82, HBA 13, HBD 2, PSA 168.56, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: CKXSDEMMIISHPY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.54, ALogP 1.72, HBA 11, HBD 2, PSA 134.42, QED 0.3
Compound (SMILES): CCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: ILMBVTBLVLZLAE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.57, ALogP 1.97, HBA 11, HBD 2, PSA 134.42, QED 0.28
Compound (SMILES): CCCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: JBMXRHJXJHSSMM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 517.59, ALogP 2.36, HBA 11, HBD 2, PSA 134.42, QED 0.26
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(C)(C)C)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: PRPVKRNLBYLMIC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 10.01 nM (pChEMBL 8)
Descriptors: MW 531.62, ALogP 2.71, HBA 11, HBD 2, PSA 134.42, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: MVNHPOQMXWERAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 518.58, ALogP 1.48, HBA 12, HBD 2, PSA 137.66, QED 0.27
Compound (SMILES): CCNc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: ZWAVQHHSGALUAY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 518.58, ALogP 1.84, HBA 12, HBD 3, PSA 146.45, QED 0.23
Compound (SMILES): CC(C)=CCN(CC=C(C)C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: SXWMTUOQURUNSR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 626.77, ALogP 4.15, HBA 12, HBD 2, PSA 137.66, QED 0.14
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cncnc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: YDADZTFICPFSQK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 28.06 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.49, ALogP 0.2, HBA 13, HBD 2, PSA 160.2, QED 0.29
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: RKBZIMVVOGYUSL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.52, ALogP 0.39, HBA 13, HBD 3, PSA 173.33, QED 0.25
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc4ccccc4c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: FRPKYYIEENVXNJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.56, ALogP 1.96, HBA 12, HBD 2, PSA 147.31, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cccnc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: IZJHEQOXOWULRM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIKey: FJPHSZVLTPHNJB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.57, ALogP 1.9, HBA 12, HBD 2, PSA 143.65, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cc1
InChIKey: PYWFANCSAVFFLU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.59, ALogP 2.46, HBA 12, HBD 2, PSA 143.65, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C4CCCC4)c3n2)cc1
InChIKey: CHIAYMWNEKVCTH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.63, ALogP 3, HBA 12, HBD 2, PSA 143.65, QED 0.24
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21
InChIKey: LHUYFNVIMYCDID-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.56, ALogP 1.48, HBA 12, HBD 3, PSA 160.44, QED 0.19
Compound (SMILES): CC(C)n1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21
InChIKey: SESHPLZYGKLVQO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.58, ALogP 2.04, HBA 12, HBD 3, PSA 160.44, QED 0.19
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C1CCCC1)c1ncc(C(=O)NO)cn1
InChIKey: DZTRXWBNYFRNIH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.62, ALogP 2.57, HBA 12, HBD 3, PSA 160.44, QED 0.18
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIKey: JZOAUZSYKPVSHN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 28.42 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.53, ALogP 0.27, HBA 14, HBD 3, PSA 186.22, QED 0.23
Compound (SMILES): CC(C)n1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIKey: PABZOVIMTKKTIE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.56, ALogP 0.83, HBA 14, HBD 3, PSA 186.22, QED 0.23
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C1CCCC1)c1ncc(C(=O)NO)cn1
InChIKey: KDECPYCPIFHUDF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.6, ALogP 1.36, HBA 14, HBD 3, PSA 186.22, QED 0.22
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21
InChIKey: HRQLYROXNVFZLK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.55, ALogP 1.3, HBA 13, HBD 2, PSA 156.54, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cn1
InChIKey: GPTFICRJKMSGCC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 534.58, ALogP 1.86, HBA 13, HBD 2, PSA 156.54, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C4CCCC4)c3n2)cn1
InChIKey: JQQZLJTUVRLOKB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.62, ALogP 2.39, HBA 13, HBD 2, PSA 156.54, QED 0.24
Compound (SMILES): NC(=O)c1cc[n+](CCC[n+]2cccc(NC(=O)/C=N\O)c2)cc1.[Br-].[Br-]
InChIKey: QSEYDUWQYVDDHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellman method
Measurement: Kd = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 329.36, ALogP -0.15, HBA 4, HBD 3, PSA 112.54, QED 0.28
Compound (SMILES): NC(=O)c1cc[n+](CCCC[n+]2cccc(NC(=O)/C=N\O)c2)cc1.[Br-].[Br-]
InChIKey: GMQBVRQQEPPWGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellman method
Measurement: Kd = 35220 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.39, ALogP 0.24, HBA 4, HBD 3, PSA 112.54, QED 0.21
Compound (SMILES): NC(=O)c1cc[n+](CCCCC[n+]2cccc(NC(=O)/C=N\O)c2)cc1.[Br-].[Br-]
InChIKey: FEHHCCRDCHZLJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellman method
Measurement: Kd = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 357.41, ALogP 0.63, HBA 4, HBD 3, PSA 112.54, QED 0.2
Compound (SMILES): NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BTMLCSYAKDMZTR-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.41, ALogP 1.35, HBA 4, HBD 3, PSA 126.56, QED 0.65
Compound (SMILES): CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: MSDZEVUTDKHLQR-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 376.43, ALogP 1.61, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): CCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NAPWKGYKWPYSDL-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 390.46, ALogP 2, HBA 4, HBD 3, PSA 112.57, QED 0.61