lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cncc(C(F)(F)F)c2)cnc2cc(C)nn12
InChIKey: JOGWVUWPXPMYRQ-JTQLQIEISA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 394.36, ALogP 3.8, HBA 6, HBD 2, PSA 93.44, QED 0.7
Compound (SMILES): CC(C)c1c(NC(=O)Nc2cnc(N3CCCS3(=O)=O)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: DLBQBILEQBRONY-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) expressed in human Jurkat Clone K22 29Q_H23 cells assessed as IL2 production preincubated for 30 mins followed by PMA stimulation for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.248 nM (pChEMBL 9.609999656677246)
Descriptors: MW 517.92, ALogP 4.1, HBA 7, HBD 2, PSA 121.59, QED 0.54
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(C(F)(F)F)c1)Nc1cnc2cc(Cl)nn2c1C1CCCO1
InChIKey: JPJNJCRHXRRUBG-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) expressed in human Jurkat Clone K22 29Q_H23 cells assessed as IL2 production preincubated for 30 mins followed by PMA stimulation for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 493.84, ALogP 3.87, HBA 9, HBD 2, PSA 124.15, QED 0.44
Compound (SMILES): COCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)C1CC1
InChIKey: ZBPMJTCUOXGGGP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) expressed in human Jurkat Clone K22 29Q_H23 cells assessed as IL2 production preincubated for 30 mins followed by PMA stimulation for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 488.34, ALogP 3.8, HBA 9, HBD 2, PSA 124.15, QED 0.41
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(-n3cc(CN)cn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: OZELESYVBXOCIX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) expressed in human Jurkat Clone K22 29Q_H23 cells assessed as IL2 production preincubated for 30 mins followed by PMA stimulation for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.134 nM (pChEMBL 9.869999885559082)
Descriptors: MW 459.34, ALogP 4.45, HBA 7, HBD 3, PSA 115.16, QED 0.41
Compound (SMILES): CC(C)n1cc(C(=O)C2CCN(C(=O)CCCc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1
InChIKey: LMUIMYHRSNNJLB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged TNKS1 (1023 to 1327 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 438.53, ALogP 2.48, HBA 7, HBD 1, PSA 105.88, QED 0.57
Compound (SMILES): Cc1ccc2c(=O)[nH]c(CCCC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)nn12
InChIKey: CEKWANGMSIIGAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged TNKS1 (1023 to 1327 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 419.49, ALogP 2.6, HBA 6, HBD 1, PSA 103.49, QED 0.66
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(C)scc4c(=O)[nH]3)CC2)cc1C
InChIKey: PPFZSMPPXPFDAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant His-tagged PARP1 autoparsylation expressed in sf21 cells using NAD and biotinylated NAD incubated for 150 mins by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.59, ALogP 4.05, HBA 6, HBD 1, PSA 92.36, QED 0.53
Compound (SMILES): Cc1c(F)cnc2[nH]c(=O)c(=O)[nH]c12
InChIKey: PGCLUISHINNHMT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat spinal DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 195.15, ALogP 0.06, HBA 3, HBD 2, PSA 78.61, QED 0.58
Compound (SMILES): O=c1[nH]c2ncc(Cl)c(Br)c2[nH]c1=O
InChIKey: WXVOPPXUDKVAEI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat spinal DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.48, ALogP 1.03, HBA 3, HBD 2, PSA 78.61, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: BNGQCSKRVCUEIT-AQLQTECXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 586.63, ALogP 5, HBA 10, HBD 2, PSA 145.47, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: DZBVDRPPHDRLKJ-VKVKMMGJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 17.46 nM (pChEMBL 7.760000228881836)
Descriptors: MW 621.08, ALogP 5.66, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: FVOXTVYJOXVETI-VKVKMMGJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 18.45 nM (pChEMBL 7.730000019073486)
Descriptors: MW 665.53, ALogP 5.76, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: ZVZLLNBVDWFKII-AQLQTECXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 15.66 nM (pChEMBL 7.800000190734863)
Descriptors: MW 603.09, ALogP 5.52, HBA 10, HBD 2, PSA 145.47, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: SHVVVMSMELBKDU-VKVKMMGJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 95.64 nM (pChEMBL 7.019999980926514)
Descriptors: MW 637.53, ALogP 6.17, HBA 10, HBD 2, PSA 145.47, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: BPPBVRCZMIACBJ-VKVKMMGJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 61.55 nM (pChEMBL 7.210000038146973)
Descriptors: MW 681.98, ALogP 6.28, HBA 10, HBD 2, PSA 145.47, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: XSNHMAOMNGCPPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 340.94 nM (pChEMBL 6.46999979019165)
Descriptors: MW 399.45, ALogP 3.31, HBA 7, HBD 2, PSA 115.29, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: DPSXTIYXJVKNSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 1868.14 nM (pChEMBL 5.730000019073486)
Descriptors: MW 433.9, ALogP 3.96, HBA 7, HBD 2, PSA 115.29, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: YVFKTUBHVQZJOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 1150.06 nM (pChEMBL 5.940000057220459)
Descriptors: MW 478.35, ALogP 4.07, HBA 7, HBD 2, PSA 115.29, QED 0.43
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2ccccc2oc1=O
InChIKey: OWEHSUAYDKGZPO-YBFXNURJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 13.23 nM (pChEMBL 7.880000114440918)
Descriptors: MW 357.39, ALogP 2.28, HBA 6, HBD 2, PSA 114.76, QED 0.42
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2cc(Cl)ccc2oc1=O
InChIKey: VPUBWSXBPWKGOS-KEBDBYFISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 757.83 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.84, ALogP 2.93, HBA 6, HBD 2, PSA 114.76, QED 0.4
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: VBUCMEPVXZQACZ-KEBDBYFISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.29, ALogP 3.04, HBA 6, HBD 2, PSA 114.76, QED 0.37
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: YPMWYFVHFHAVSY-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 417.86, ALogP 3.88, HBA 7, HBD 2, PSA 101.38, QED 0.46
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UUBRXVROYUUZMP-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 2025 nM (pChEMBL 5.690000057220459)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1[N+](=O)[O-]
InChIKey: CSOQPXJHQCNEDU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.4, ALogP 3.23, HBA 6, HBD 2, PSA 137.45, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(COc2cncc(C(N)=O)c2)c1
InChIKey: QLIKZQPBNBSQIG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.3, ALogP 1.72, HBA 4, HBD 2, PSA 94.31, QED 0.87
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)C3CCCCC3)c2)c1
InChIKey: PARCGDSGKRVWQR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 353.42, ALogP 3.28, HBA 4, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)C3=CCCCC3)c2)c1
InChIKey: KSJJONLPHVWOHQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 351.41, ALogP 3.2, HBA 4, HBD 2, PSA 94.31, QED 0.84
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: PYILWWAJXKETIY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.37, ALogP 3.01, HBA 4, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: CFOSIODAMYWIRO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 353.4, ALogP 3.07, HBA 5, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)Cc3ccccc3)c2)c1
InChIKey: OBHAFKNDNHNYQY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 361.4, ALogP 2.94, HBA 4, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)CCc3ccccc3)c2)c1
InChIKey: OOJNXJDCMDYQRP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.43, ALogP 3.33, HBA 4, HBD 2, PSA 94.31, QED 0.63
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccccc3)c2)c1
InChIKey: HFHNUKPYDFTIPA-MDZDMXLPSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 373.41, ALogP 3.41, HBA 4, HBD 2, PSA 94.31, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccc4ccccc34)c2)c1
InChIKey: KFORATXHWGAQRS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 397.43, ALogP 4.17, HBA 4, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c1
InChIKey: CJADTVRMEGJXFN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 397.43, ALogP 4.17, HBA 4, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cc4ccccc4s3)c2)c1
InChIKey: WFAJGPAMLQVQFK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 403.46, ALogP 4.23, HBA 5, HBD 2, PSA 94.31, QED 0.5
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1
InChIKey: LSMDHIVSLHLTFA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 3.76, HBA 5, HBD 2, PSA 107.45, QED 0.52
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c1
InChIKey: QWUPOGXPFLNSOC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 386.41, ALogP 3.49, HBA 4, HBD 3, PSA 110.1, QED 0.47
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3nc4ccccc4s3)c2)c1
InChIKey: JDXRKKGLKIGJDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 404.45, ALogP 3.62, HBA 6, HBD 2, PSA 107.2, QED 0.51
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3csc4ccccc34)c2)c1
InChIKey: WDPIYNTVIZDLTN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 403.46, ALogP 4.23, HBA 5, HBD 2, PSA 94.31, QED 0.5
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3c[nH]c4ccccc34)c2)c1
InChIKey: GXJDRACBRYFMJE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 386.41, ALogP 3.49, HBA 4, HBD 3, PSA 110.1, QED 0.47
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4cc[nH]c4c3)c2)c1
InChIKey: IPBMPWAQUJDELY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.41, ALogP 3.49, HBA 4, HBD 3, PSA 110.1, QED 0.47
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cn1
InChIKey: ZWSDFCUUVVGTIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant His-tagged PARP1 autoparsylation expressed in sf21 cells using NAD and biotinylated NAD incubated for 150 mins by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.48, ALogP 2.61, HBA 6, HBD 1, PSA 96.77, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIKey: GMBPALAESNNJFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged TNKS1 (1023 to 1327 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 439.49, ALogP 3.22, HBA 5, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4c(C)ccc4c(=O)[nH]3)CC2)cc1
InChIKey: CSZYQIKNQBWYMC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant His-tagged PARP1 autoparsylation expressed in sf21 cells using NAD and biotinylated NAD incubated for 150 mins by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 435.52, ALogP 3.39, HBA 5, HBD 1, PSA 83.88, QED 0.58
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(N)c2s1
InChIKey: ZMWFSXAKXCNWGH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full length human recombinant His-tagged CDK9/Cyclin T expressed in baculovirus expression system using Cdk7/9tide as substrate by adapta assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.77, ALogP 3.42, HBA 5, HBD 2, PSA 91.23, QED 0.77
Compound (SMILES): COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c2)cn1
InChIKey: IFMZPRCGPCQBAP-AOMKIAJQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) expressed in baculovirus infected insect cells using CEC as susbtrate incubated for 45 mins by plate reader analysis in presence of NADP+
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.52, ALogP 4.03, HBA 9, HBD 2, PSA 128.52, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cccc3nccn23)cc1F
InChIKey: WHUHEVZDIFFUGK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of full length human Nav1.5 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.94, ALogP 5.38, HBA 8, HBD 1, PSA 98.48, QED 0.32
Compound (SMILES): CNc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: TZPJMFCRZHDJLH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of full length human Nav1.5 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 549.97, ALogP 5.91, HBA 9, HBD 2, PSA 119.24, QED 0.26
Compound (SMILES): Nc1n[nH]c2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: PMJIZLCFLFWKRY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of full length human Nav1.5 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.96, ALogP 5.19, HBA 8, HBD 3, PSA 135.88, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cnc3n2CCNC3)cc1F
InChIKey: PWMPNOYSUCPJPO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of full length human Nav1.5 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.96, ALogP 4.03, HBA 9, HBD 2, PSA 111.03, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3nccnc3c2)cc1F
InChIKey: OXIKMOBJZKGNHO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of full length human Nav1.5 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.95, ALogP 5.67, HBA 8, HBD 1, PSA 106.96, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3[nH]cnc3c2)cc1F
InChIKey: DBAHAVPSLKLLAA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of full length human Nav1.5 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.94, ALogP 5.61, HBA 7, HBD 2, PSA 109.86, QED 0.3
Compound (SMILES): O=c1[nH]c2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc2[nH]1
InChIKey: VQFICXZTKHSHRX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of full length human Nav1.5 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.94, ALogP 4.9, HBA 7, HBD 3, PSA 129.83, QED 0.28
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccno1
InChIKey: XFALGGXJSZXQKB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 377.78, ALogP 2.56, HBA 8, HBD 2, PSA 110.61, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1nccs1
InChIKey: NUUFFQFOUDMFKT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.85, ALogP 3.02, HBA 8, HBD 2, PSA 97.47, QED 0.62
Compound (SMILES): C=Cc1ccsc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: SOKPHGVJQKQUCX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 418.9, ALogP 4.27, HBA 7, HBD 2, PSA 84.58, QED 0.56
Compound (SMILES): C=Cc1ccoc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: WQFNQDJZYVMXNN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.83, ALogP 3.8, HBA 7, HBD 2, PSA 97.72, QED 0.58
Compound (SMILES): CCc1ccsc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: VLCZRDHZROXXII-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 420.92, ALogP 4.19, HBA 7, HBD 2, PSA 84.58, QED 0.56
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccn1
InChIKey: WLPRZUGHQHLASH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 9920 nM (pChEMBL 5)
Descriptors: MW 387.82, ALogP 2.96, HBA 7, HBD 2, PSA 97.47, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccnc1
InChIKey: CBQDSEFXEQGKTF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 387.82, ALogP 2.96, HBA 7, HBD 2, PSA 97.47, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cncnc1
InChIKey: NPTFUCCQTNGDMC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 9920 nM (pChEMBL 5)
Descriptors: MW 388.81, ALogP 2.36, HBA 8, HBD 2, PSA 110.36, QED 0.62
Compound (SMILES): NC(CN1CCCCC1)P(=O)(O)O
InChIKey: ZUQPVFADDWEXEY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using L-leucine p-nitro-anilide as substrate by spectrophotometric analysis
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 208.2, ALogP -0.07, HBA 3, HBD 3, PSA 86.79, QED 0.57
Compound (SMILES): NC(CN1CCOCC1)P(=O)(O)O
InChIKey: MYBQWHIHPBOCKG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 210.17, ALogP -1.22, HBA 4, HBD 3, PSA 96.02, QED 0.51
Compound (SMILES): NCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: JWNQCURWOLEWRL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.27, ALogP 0.44, HBA 4, HBD 4, PSA 126.64, QED 0.54
Compound (SMILES): CCCNCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: OPXCWKOZEIXPRF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.35, ALogP 1.48, HBA 4, HBD 4, PSA 112.65, QED 0.38
Compound (SMILES): CC(C)CNCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: WQCVTAYXCVGUSK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.38, ALogP 1.73, HBA 4, HBD 4, PSA 112.65, QED 0.48
Compound (SMILES): NC(CNC1CCCCC1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: DDFITBNCTUGZCA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 368.41, ALogP 2.41, HBA 4, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): NC(CNC1CCCCCC1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: CCYMPAKREBKHRA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.44, ALogP 2.8, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): COc1ccc(CCNCC(N)P(=O)(O)CC(Cc2ccccc2)C(=O)O)cc1
InChIKey: XGTZMRSSJSALMZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.45, ALogP 2.33, HBA 5, HBD 4, PSA 121.88, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: KOCGSQKBNAQPDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 436.38, ALogP 4.93, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: HMGRFTFFMNAXLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): NC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SOZCVVWRGJYGHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.36, ALogP 4.07, HBA 4, HBD 1, PSA 58.8, QED 0.65
Compound (SMILES): CCNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: JVLDTZWMLFDIDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 450.41, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCCCNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: BEDKCFOHYKZSPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 492.49, ALogP 5.89, HBA 4, HBD 1, PSA 44.81, QED 0.38
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1C
InChIKey: VMRWCUCWOOVEQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 450.41, ALogP 4.64, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1F
InChIKey: YXHCEPKHXWSIBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 454.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: HTRSJSLNAMKILK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 450.41, ALogP 4.64, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(OC)c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: XXHNDRSEJAXPLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.41, ALogP 4.34, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1Cl
InChIKey: CYKDLPATFKQUCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.83, ALogP 4.99, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CNC(=O)c1cc(C)cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SKAQBDJYUIBMTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.41, ALogP 4.64, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)=O)c1
InChIKey: URHQGZYMDHLTGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 478.42, ALogP 4.54, HBA 5, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Cl)c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: LNBMXMKUJUHZSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.83, ALogP 4.99, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CNC(=O)c1cc(F)cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: JCQMFTNOJJEKDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1OC
InChIKey: VTVFWBDKPBCURA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.41, ALogP 4.34, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: GUENWZOBCBBZGU-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.97, ALogP 4.98, HBA 7, HBD 2, PSA 98.72, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cccnc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IYXBJXAFHFBNJU-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 493.96, ALogP 4.38, HBA 8, HBD 2, PSA 111.61, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IZZMAJXOPBLQGS-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.95, ALogP 3.77, HBA 9, HBD 2, PSA 124.5, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cccnn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: MDFNWUUUTSUKTF-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.95, ALogP 3.77, HBA 9, HBD 2, PSA 124.5, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IMYYKLFRDABCFV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.95, ALogP 4.52, HBA 8, HBD 2, PSA 111.61, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cn[nH]c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QSVWZWFVMMFIJE-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 482.94, ALogP 3.71, HBA 8, HBD 3, PSA 127.4, QED 0.33
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QQBVZBSMGUVONA-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.88, ALogP 3.04, HBA 9, HBD 3, PSA 148.53, QED 0.45