lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIKey: BIQGCSULLOYSIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3.The probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 377.49, ALogP 2.96, HBA 3, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): Cc1cccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
InChIKey: CJNLSQVARWMQSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.49, ALogP 2.96, HBA 3, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: SBMWFEAZZKPUOY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.46, ALogP 2.65, HBA 3, HBD 1, PSA 66.64, QED 0.89
Compound (SMILES): CC(C)N1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: MSOMGRYOZBJWOT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to recombinant human HisGST-tagged PARP-1 catalytic domain by surface plasmon resonance analysis
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 301.39, ALogP 1.61, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(CC3CC3)CC1)C2
InChIKey: FSXCZROERMGUME-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed. In a further preferred screening method, the PARP proteins are PARP-1, PARP-2 and PARP-3. The term PARP protein encompasses full-length native proteins as well as fragments thereof. More preferably, R11 is hydrogen or methyl, m is 0 or 1; when m is 1, n is 3 or 6, X′″ is trifluoroacetate. The 5H-phenanthridin-6-one-derived probe (IP) was selected for its capability of binding to the PARP proteins, both encompassing full-length native proteins and fragments thereof.The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan). Data analysis was performed, e.g., by using the Dynafit software. Displacement data were also fitted, e.g., by using Excel spreadsheet (Microsoft Inc. Seattle, USA) to a four parameter logistic model (4PL), or Hill-Slope model. The assay was used to test compounds of the present invention. The displacement ability of the test compounds of formula (I) is in correlation with the compounds affinity for the NAD pocket of the enzyme. Specific probes of formula (IP) used in the assay are:  P1. 9-Dimethylamino-11,11-dimethyl-1-(3-{methyl-[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-carbamoyl}-propyl-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P2. 9-Dimethylamino-11,11-dimethyl-1-[3-(3-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-propylcarbamoyl)-propyl])-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P3. 9-Dimethylamino-11,11-dimethyl-1-[3-(6-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-hexylcarbamoyl)-propyl]-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate.A compound of formula (IP) as defined above can be prepared as described in WO 2010/133647.The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3. The ability of the probe of formula (IP) to bind full-length PARP-1, -2 and -3 has been previously reported (WO 2010/133647). The assay has been validated as described in WO 2010/133647.
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 313.4, ALogP 1.62, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): COCCN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: DYBBOUMPDJICSQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3.The probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 317.39, ALogP 0.85, HBA 4, HBD 1, PSA 75.87, QED 0.87
Compound (SMILES): Cc1ccccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: LVFBZVPGEPDXOE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
InChIKey: ITESAINVLAOGRP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cc1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIKey: AHFNDPZJODGJTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccc3Br)CC1)C2
InChIKey: NJRZPJLHTUEVTK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.33, ALogP 3.17, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc(Br)c3)CC1)C2
InChIKey: QPPJBNCZSPEBMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps ofa) providing a reaction mixture containing:the PARP protein isoform under investigation,a compound of formula (IP): wherein R10 is hydrogen or methyl, B is (CH2)nNH group, n is 2 to 6; m is 0 or 1 and X− is a counterion, and serial dilutions of the test compound;b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan).
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.33, ALogP 3.17, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc(Br)cc3)CC1)C2
InChIKey: UZWHCDLHNJMQBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 428.33, ALogP 3.17, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)C2
InChIKey: HRVLKKDUPMXUNN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.43, ALogP 3.42, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc(C(F)(F)F)cc3)CC1)C2
InChIKey: FRWIIFSPNRVERL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3.The probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.43, ALogP 3.42, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): CN(C)c1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIKey: SIZUTXILIWZSBX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 392.5, ALogP 2.47, HBA 4, HBD 1, PSA 69.88, QED 0.85
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccncc3)CC1)C2
InChIKey: AOZCRPBUUBEYOW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 350.42, ALogP 1.8, HBA 4, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccnc3)CC1)C2
InChIKey: OVLKNUOJLKTKMD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 6804 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.42, ALogP 1.8, HBA 4, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccn3)CC1)C2
InChIKey: CCGJVGSERDTSKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.42, ALogP 1.8, HBA 4, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccsc3)CC1)C2
InChIKey: RBNSMVGFGNNHLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.46, ALogP 2.47, HBA 4, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): Cn1cccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: RQJRYJMBMVWZEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.44, ALogP 1.74, HBA 4, HBD 1, PSA 71.57, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc4[nH]ccc34)CC1)C2
InChIKey: ZAILEKMOQXHRQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps ofa) providing a reaction mixture containing:the PARP protein isoform under investigation,a compound of formula (IP): wherein R10 is hydrogen or methyl, B is (CH2)nNH group, n is 2 to 6; m is 0 or 1 and X− is a counterion, and serial dilutions of the test compound;b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 388.47, ALogP 2.89, HBA 3, HBD 2, PSA 82.43, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc4[nH]ccc4c3)CC1)C2
InChIKey: WFMWDGUOCLWPNZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 388.47, ALogP 2.89, HBA 3, HBD 2, PSA 82.43, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCOCC3)CC1)C2
InChIKey: JDUWWYRZYIZTIV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 343.43, ALogP 1.38, HBA 4, HBD 1, PSA 75.87, QED 0.9
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: UYRWBJIRLVJAMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.44, ALogP 2.78, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCC4(CC3)OCCO4)CC1)C2
InChIKey: VDHNNDGVTZVKBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps ofa) providing a reaction mixture containing:the PARP protein isoform under investigation,a compound of formula (IP): wherein R10 is hydrogen or methyl, B is (CH2)nNH group, n is 2 to 6; m is 0 or 1 and X− is a counterion, and serial dilutions of the test compound;b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan).
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.49, ALogP 1.89, HBA 5, HBD 1, PSA 85.1, QED 0.84
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1ccc(F)c2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: MSLJBNUZYHPJBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3.The probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(Cl)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: MDAVOHPUDVLWCS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.88, ALogP 3.44, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(Cl)(Cl)CC3)CC1)C2
InChIKey: CXTSPYBVOJLLFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3.The probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 428.34, ALogP 3.46, HBA 3, HBD 1, PSA 66.64, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: UTTXPVADCDYRBS-JXOAFFINSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 420.18, ALogP -2.37, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(O)cc2O)o1
InChIKey: WVNWXGUPFZZHDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Competitive inhibition of ovine COX2 using arachidonic acid substrate by Ellman's spectrophotometric assay based Lineweaver-Burk double reciprocal plot
Measurement: Ki = 14510 nM (pChEMBL 4.840000152587891)
Descriptors: MW 439.43, ALogP 3.48, HBA 9, HBD 2, PSA 127.16, QED 0.43
Compound (SMILES): Nc1ccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
InChIKey: NXUGNUNUQPRQIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Competitive inhibition of ovine COX2 using arachidonic acid substrate by Ellman's spectrophotometric assay based Lineweaver-Burk double reciprocal plot
Measurement: Ki = 14620 nM (pChEMBL 4.829999923706055)
Descriptors: MW 422.45, ALogP 3.65, HBA 8, HBD 1, PSA 112.72, QED 0.43
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: QUBLCFFIKVKFME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Competitive inhibition of ovine COX2 using arachidonic acid substrate by Ellman's spectrophotometric assay based Lineweaver-Burk double reciprocal plot
Measurement: Ki = 14710 nM (pChEMBL 4.829999923706055)
Descriptors: MW 441.88, ALogP 4.72, HBA 7, HBD 0, PSA 86.7, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
InChIKey: BLDMCAJCUTWQRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Competitive inhibition of ovine COX2 using arachidonic acid substrate by Ellman's spectrophotometric assay based Lineweaver-Burk double reciprocal plot
Measurement: Ki = 14750 nM (pChEMBL 4.829999923706055)
Descriptors: MW 437.46, ALogP 4.08, HBA 8, HBD 0, PSA 95.93, QED 0.39
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: LCPYSDJBXZLZLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Competitive inhibition of ovine COX2 using arachidonic acid substrate by Ellman's spectrophotometric assay based Lineweaver-Burk double reciprocal plot
Measurement: Ki = 14790 nM (pChEMBL 4.829999923706055)
Descriptors: MW 452.43, ALogP 3.98, HBA 9, HBD 0, PSA 129.84, QED 0.28
Compound (SMILES): CC(C)C(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: WKFPHDJOQGQWKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 702.84, ALogP 7.55, HBA 10, HBD 5, PSA 186.5, QED 0.14
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: BTXPWFWKKABTDU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 724.93, ALogP 8.86, HBA 10, HBD 5, PSA 186.5, QED 0.07
Compound (SMILES): CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)C(C)C)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: YZQHQZHJUAJWLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 696.88, ALogP 7.93, HBA 10, HBD 5, PSA 186.5, QED 0.12
Compound (SMILES): CC(C)CC(=O)c1c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: FINQJSXRBIUNSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 710.91, ALogP 8.32, HBA 10, HBD 5, PSA 186.5, QED 0.11
Compound (SMILES): CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: JUXUXBIHGDQKND-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 432.51, ALogP 4.4, HBA 7, HBD 4, PSA 132.13, QED 0.4
Compound (SMILES): CCCCCC(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: YVPNNOJXPNTVIC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.57, ALogP 5.32, HBA 7, HBD 4, PSA 132.13, QED 0.23
Compound (SMILES): CC(C)CC(=O)c1c(O)cc(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: YSAVKMRGMAQMHR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.57, ALogP 5.18, HBA 7, HBD 4, PSA 132.13, QED 0.33
Compound (SMILES): CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: AYAUOXWJIWVPSO-CQSZACIVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.5, ALogP 4.53, HBA 6, HBD 2, PSA 100.9, QED 0.56
Compound (SMILES): CCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C
InChIKey: YQPXXSURWAVKGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.55, ALogP 5.45, HBA 6, HBD 2, PSA 100.9, QED 0.35
Compound (SMILES): CC(C)C(=O)c1c(O)c([C@@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: KVTUJCVXNLQMJG-RBUKOAKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 650.81, ALogP 7.28, HBA 9, HBD 3, PSA 155.27, QED 0.21
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C
InChIKey: ONHJVOVFAJTQMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 678.86, ALogP 8.21, HBA 9, HBD 3, PSA 155.27, QED 0.13
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C3C(C)C)C(C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): CC(C)C(C1=C(O)CC(C)(C)CC1=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: OYSRHFRJMUNYNG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 708.93, ALogP 9.63, HBA 9, HBD 6, PSA 172.59, QED 0.15
Compound (SMILES): CC(=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: JBCZOCJPZBVERT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 556.7, ALogP 6.89, HBA 8, HBD 5, PSA 152.36, QED 0.23
Compound (SMILES): CC(C)C(=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: VIBIBXVGKGCKIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 584.75, ALogP 7.52, HBA 8, HBD 5, PSA 152.36, QED 0.2
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: ABBIAAXTUNVDCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 612.8, ALogP 8.45, HBA 8, HBD 5, PSA 152.36, QED 0.12
Compound (SMILES): CC(C)C(C1=C(O)CC(C)(C)CC1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: XJXBMDXUNSJLIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.77, ALogP 7.92, HBA 8, HBD 5, PSA 152.36, QED 0.19
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(CC(C)C)C2=C(O)CC(C)(C)CC2=O)c(O)c(C(CC(C)C)C2=C(O)CC(C)(C)CC2=O)c1O
InChIKey: HUILNBNQDDEZBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 640.86, ALogP 9.23, HBA 8, HBD 5, PSA 152.36, QED 0.11
Compound (SMILES): CC(C)C(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c1O
InChIKey: ADZKZVSFVGKKPU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 596.68, ALogP 7.45, HBA 8, HBD 5, PSA 152.36, QED 0.17
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c1O
InChIKey: MGYPPJDPKOINHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 624.73, ALogP 8.38, HBA 8, HBD 5, PSA 152.36, QED 0.11
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)c1F
InChIKey: VDPXCTBZYYXCRN-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: IRMHXRHXLFRZFM-ZIAGYGMSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746-A750 deletion mutant in human PC9 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.46, ALogP 1.71, HBA 9, HBD 2, PSA 105.79, QED 0.59
Compound (SMILES): C=CC(=O)N1C[C@@H]2CN(c3nc(Nc4ccc(N5CCN(C)CC5)cc4)c4ncn(C(C)C)c4n3)C[C@@H]2C1
InChIKey: CBZIPGPDJXMUAK-OYRHEFFESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant in human H3255 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.67, ALogP 2.98, HBA 9, HBD 1, PSA 85.66, QED 0.5
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(CCO)c3n2)C1
InChIKey: WEUCCQODBSFSNN-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant in human H3255 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.6, ALogP 1.19, HBA 10, HBD 3, PSA 114.68, QED 0.4
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3C)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: HLSFKKBVOPHVAO-UKRRQHHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.49, ALogP 2.02, HBA 9, HBD 2, PSA 105.79, QED 0.58
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C4CCN(C)C4)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: BSFRRHNDBNCWNZ-YJEKIOLLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant in human H3255 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.59, ALogP 2.06, HBA 11, HBD 2, PSA 118.26, QED 0.44
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CC)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIKey: PSPIKBBNOVUACC-VXGBXAGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant in human H3255 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.46, ALogP 1.16, HBA 10, HBD 2, PSA 115.02, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: FRNHAMQUDYRMCE-ACRUOGEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.72, ALogP 0.55, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: DLKHXYLFXSAJAV-UFYCRDLUSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 514.69, ALogP 0.16, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: OLLRIHYMEHJMBE-FHWLQOOXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 500.67, ALogP -0.23, HBA 6, HBD 6, PSA 171.52, QED 0.12
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: ZHJTZNNUYFSAKR-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 618.83, ALogP 1.82, HBA 7, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCc1ccccc1)C(N)=O
InChIKey: KVSDGRKQUMZINU-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 576.76, ALogP 0.99, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: DVLMHRUJBJIACR-KCHLEUMXSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 612.8, ALogP 1.76, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: XPYLTNDNDCNJSH-DTXPUJKBSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 638.84, ALogP 2.27, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
InChIKey: SIWDJLSZSFMIRJ-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by Dixon plot analysis in presence of beta-NAD
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 570.72, ALogP 0.59, HBA 6, HBD 6, PSA 171.52, QED 0.13
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CNC(C)=O)NC(C)=O)C(N)=O
InChIKey: IZNLMBJSNOGEPH-ULQDDVLXSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 501.61, ALogP -2.67, HBA 7, HBD 7, PSA 200.62, QED 0.09
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(N)=O
InChIKey: NHBZRGHABWFNSX-QKDODKLFSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 596.75, ALogP 1.1, HBA 6, HBD 6, PSA 171.52, QED 0.12
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1csc2ccccc12)NC(C)=O)C(N)=O
InChIKey: LUUQBCRORJRTAZ-FKBYEOEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 576.75, ALogP 0.65, HBA 7, HBD 6, PSA 171.52, QED 0.13
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4
InChIKey: XYYAWEJOUNEPTR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha2B adrenoceptor (unknown origin)
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 415.49, ALogP 4.77, HBA 5, HBD 0, PSA 40.16, QED 0.62