lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIKey: LNAPKMDXHWIJOO-UXXRCYHCSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of glycogen phosphorylase in Wistar rat hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.39, ALogP -0.3, HBA 8, HBD 4, PSA 111.74, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1
InChIKey: WFOMIPBJAVASTI-IBEHDNSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.34, ALogP -1, HBA 9, HBD 4, PSA 130.2, QED 0.54
Compound (SMILES): COc1ccc2cc(C3=NO[C@@]4(C3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc2c1
InChIKey: SUZQVBZYVHPFAL-UJWQCDCRSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 375.38, ALogP 0.14, HBA 8, HBD 4, PSA 120.97, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4cc(O)ccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NIISQLDYQPIYIM-UYTYNIKBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of glycogen phosphorylase in Wistar rat hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 = 30070 nM (pChEMBL 4.519999980926514)
Descriptors: MW 361.35, ALogP -0.16, HBA 8, HBD 5, PSA 131.97, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3cc4ccccc4c4ccccc34)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CVSJVTYANOYZHD-QMCAAQAGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 395.41, ALogP 1.29, HBA 7, HBD 4, PSA 111.74, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4c(c3)OCO4)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PABJJEAAACZXBV-UXXRCYHCSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of glycogen phosphorylase in Wistar rat hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.3, ALogP -1.29, HBA 9, HBD 4, PSA 130.2, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4c(c3)OCCO4)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AVDNKXXKSPSFFF-IBEHDNSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of glycogen phosphorylase in Wistar rat hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.33, ALogP -1.25, HBA 9, HBD 4, PSA 130.2, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3cc4ccccc4o3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LGADLEKEVGTGTD-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.31, ALogP -0.27, HBA 8, HBD 4, PSA 124.88, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3cc4ccccc4s3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MJTHWHQWKHALHE-LMXXTMHSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 0.2, HBA 8, HBD 4, PSA 111.74, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3nc4ccccc4s3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JVHKVXHOPUYFIN-VWKSAYTASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 352.37, ALogP -0.41, HBA 9, HBD 4, PSA 124.63, QED 0.58
Compound (SMILES): CC(=O)OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HATURVJNRRIAJG-WSGIOKLISA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of glycogen phosphorylase in Wistar rat hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 = 13580 nM (pChEMBL 4.869999885559082)
Descriptors: MW 513.5, ALogP 2.42, HBA 11, HBD 0, PSA 136.02, QED 0.42
Compound (SMILES): OC[C@H]1C[C@H](O)CN1CCCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIKey: WMJHXDWUTXRNRV-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SK1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.55, ALogP 4.93, HBA 6, HBD 3, PSA 68.62, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FLDBNMYJUMAXDQ-TURZUDJPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SK2 using D-erythro sphingosine as substrate and gamma[33P]ATP by Lineweaver-Burk plot analysis
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 519.65, ALogP 5.66, HBA 5, HBD 2, PSA 104.7, QED 0.29
Compound (SMILES): CCn1c2ccccc2c2nnc(SC[C@H]3CC=C(C(C)C)[C@]34C=CC(=O)CC4)nc21
InChIKey: OKVSRPCETYJNQX-NSYGIPOTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using cortisol as substrate assessed as NADPH formation by fluorescent plate reader analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 432.59, ALogP 5.6, HBA 6, HBD 0, PSA 60.67, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)[C@H]1CC=C(C(C)C)[C@]12C=CC(=O)CC2
InChIKey: IOPSEJYEJPMCSD-DVJXQAEMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using cortisol as substrate assessed as NADPH formation by fluorescent plate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 369.55, ALogP 5.3, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): CC(C)C1=CC[C@H](C(=O)NCC2CCC3CC2C3(C)C)[C@@]12C=CC(=O)CC2
InChIKey: UJXOMZLXTJJELJ-CLHTUNCFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using cortisol as substrate assessed as NADPH formation by fluorescent plate reader analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 369.55, ALogP 4.68, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): CC(C)C1=CC[C@H](C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)[C@@]12C=CC(=O)CC2
InChIKey: QURCSFCXEGGZOP-ZTWQVIIFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using cortisol as substrate assessed as NADPH formation by fluorescent plate reader analysis
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 395.59, ALogP 5.22, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): COc1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: XZHOMAAPWRRUNV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 2.7, HBA 6, HBD 0, PSA 64.8, QED 0.73
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)cccc12
InChIKey: OCAUVFOIGYGYRQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.78, ALogP 3.35, HBA 5, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(CO)cc3)cccc12
InChIKey: WULUTTPQLCZADQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.36, ALogP 2.18, HBA 6, HBD 1, PSA 75.8, QED 0.79
Compound (SMILES): Nc1cccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)c1
InChIKey: PCIXXCKWVSXZOO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 323.35, ALogP 2.27, HBA 6, HBD 1, PSA 81.59, QED 0.73
Compound (SMILES): NC(=O)c1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: YTFUUSYLKKGBDL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.36, ALogP 1.79, HBA 6, HBD 1, PSA 98.66, QED 0.77
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccnc3)cccc12
InChIKey: APSGQGOZBXGRLF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 309.33, ALogP 2.09, HBA 6, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccs3)cccc12
InChIKey: PEIYZILKGSVLKF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccsc3)cccc12
InChIKey: VVPZQPLKOPNVER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccc4ccccc34)cccc12
InChIKey: HSONTPGVHUWDEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.4, ALogP 3.84, HBA 5, HBD 0, PSA 55.57, QED 0.54
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCO
InChIKey: COSLZNSLGCSJBY-VQTJNVASSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.53, ALogP 3.92, HBA 5, HBD 1, PSA 71.36, QED 0.57
Compound (SMILES): COCCOc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIKey: VZBSYCDYSSJMAN-LEWJYISDSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.56, ALogP 4.57, HBA 5, HBD 0, PSA 60.36, QED 0.36
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCc1cccc(OC)c1OC
InChIKey: BLITYKVFEYLYIE-LOSJGSFVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.65, ALogP 6.14, HBA 6, HBD 0, PSA 69.59, QED 0.31
Compound (SMILES): COc1cc(COc2cc(C3=NN(C4CCCCCC4)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)cc(OC)c1
InChIKey: OYFYIJJRNLFDBQ-RRPNLBNLSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 518.65, ALogP 6.14, HBA 6, HBD 0, PSA 69.59, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCc1ccccn1
InChIKey: QFGXZOQAQQYZCG-BJKOFHAPSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.59, ALogP 5.52, HBA 5, HBD 0, PSA 64.02, QED 0.42
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCc1ccncc1
InChIKey: XEPFVPUDRVXPAS-BJKOFHAPSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.59, ALogP 5.52, HBA 5, HBD 0, PSA 64.02, QED 0.42
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCc1ccc(N(C)C)cc1
InChIKey: AXCKICSCORNJKA-WUFINQPMSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.7, ALogP 6.23, HBA 5, HBD 0, PSA 54.37, QED 0.31
Compound (SMILES): COc1ccc(CCOc2cc(C3=NN(C4CCCCCC4)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)cc1
InChIKey: ICNQXRPNLGFCCN-RRPNLBNLSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 502.66, ALogP 6.18, HBA 5, HBD 0, PSA 60.36, QED 0.32
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QEKJYEIMQCTVHJ-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 557.6, ALogP 0.7, HBA 6, HBD 4, PSA 159.06, QED 0.36
Compound (SMILES): NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IQQYNQGXQCQOIG-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillation counting analysis
Measurement: Ki = 13.28 nM (pChEMBL 7.880000114440918)
Descriptors: MW 557.6, ALogP 0.7, HBA 6, HBD 4, PSA 159.06, QED 0.36
Compound (SMILES): NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXGIXGFYQQZLSO-CMOCDZPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenate by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.58, ALogP 0.95, HBA 6, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXGIXGFYQQZLSO-KJJMTIBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillation counting analysis
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 593.58, ALogP 0.95, HBA 6, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): Oc1ccc(Nc2nnc(-c3ccc(I)cc3)o2)cc1
InChIKey: KJZSUSWRVAYKBL-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant His-tagged human SK1 assessed as production of [32P]-S1P using 10 uM sphingosine as substrate by TLC method in presence of 100 uM [gamma32P]-ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.16, ALogP 3.79, HBA 5, HBD 2, PSA 71.18, QED 0.54
Compound (SMILES): Clc1ccc(-c2nnc(NCc3ccncc3)o2)cc1
InChIKey: VFNKVKAGOIOUIW-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant His-tagged human SK1 assessed as production of [32P]-S1P using 10 uM sphingosine as substrate by TLC method in presence of 100 uM [gamma32P]-ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.72, ALogP 3.4, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): Nc1cc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1
InChIKey: YFALKJSXAAGGLK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 328.38, ALogP 3.3, HBA 4, HBD 2, PSA 80.9, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1
InChIKey: NAJMQZHVNVHXHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 329.36, ALogP 2.69, HBA 5, HBD 2, PSA 93.79, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(F)c2n1
InChIKey: NKBDQIYAOAYCQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccc(F)cc2n1
InChIKey: JHWYFIOMMXUNLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cc(F)ccc2n1
InChIKey: FXEKVOFVBKRJOU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Cl)c2n1
InChIKey: PLPSXOGQVXXHEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.81, ALogP 3.34, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Br)c2n1
InChIKey: ZGGUPIXOOBTEEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 408.26, ALogP 3.45, HBA 5, HBD 2, PSA 93.79, QED 0.54
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(I)c2n1
InChIKey: YEWWDZNGTIGCDT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 455.26, ALogP 3.29, HBA 5, HBD 2, PSA 93.79, QED 0.46
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(C(F)(F)F)c2n1
InChIKey: VNFYEAXYLYCUEQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 397.36, ALogP 3.71, HBA 5, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): CSc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: DVGQDYYVGLUGNW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 375.46, ALogP 3.41, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: YPBFJYIQXMDNOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 407.46, ALogP 2.09, HBA 7, HBD 2, PSA 127.93, QED 0.53
Compound (SMILES): N#Cc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: YACYXBXLISLWRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.37, ALogP 2.56, HBA 6, HBD 2, PSA 117.58, QED 0.58
Compound (SMILES): COc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: QUKCQGCIXGTFIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 359.39, ALogP 2.7, HBA 6, HBD 2, PSA 103.02, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1
InChIKey: GVEURWJFYNZAPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 413.36, ALogP 3.59, HBA 6, HBD 2, PSA 103.02, QED 0.53
Compound (SMILES): Cn1nccc1-c1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: HBBCOXFAYIQYMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 409.45, ALogP 3.09, HBA 7, HBD 2, PSA 111.61, QED 0.47
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(-c3cncnc3)c2n1
InChIKey: KOGRSSNNCJISAU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: A2a Ki assay: Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proximity technology. Thus, 1* μg, or preferably 0.25 μg of membranes from HEK293 cells expressing the human A2a receptor were incubated with a compound of the invention at concentrations ranging from 3000 nM to 0.15 nM in a reaction mixture containing also 0.5 nM of a tritiated form of 5-amino-7-[2-phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine (the tritiated compound) and 25 μg of wheat germ agglutin-coated yttrium silicate SPA beads for one hour at room temperature with agitation. The beads were then allowed to settle to the bottom of the wells for 1 hr, after which the membrane-associated radioactivity was determined by scintillation counting in a TopCount microplate reader. Ki values were determined using the Cheng-Prusoff equation.
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.44, ALogP 3.15, HBA 7, HBD 2, PSA 119.57, QED 0.47
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cc(Cl)cc(Cl)c2n1
InChIKey: VFXYYNOEPIQROX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 398.25, ALogP 4, HBA 5, HBD 2, PSA 93.79, QED 0.54
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cc(F)c(F)cc2n1
InChIKey: RFBOIDHBCYJRIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 365.34, ALogP 2.97, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)c2cccc(F)c2n1
InChIKey: FDHGUGPDCVKNFJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 296.31, ALogP 2.28, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): Nc1nc(C(=O)NCC2CCCCC2)c2cccc(F)c2n1
InChIKey: OPVPJFZOIIIYNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 302.35, ALogP 2.66, HBA 4, HBD 2, PSA 80.9, QED 0.91
Compound (SMILES): Cc1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)c1
InChIKey: HXRIKMSRKFZFAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 310.33, ALogP 2.59, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): CC(C)C1=CC[C@H](CS(=O)(=O)c2ccc3ccccc3c2)[C@@]12C=CC(=O)CC2
InChIKey: PUJMQAPTJYSHAS-YKSBVNFPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using cortisol as substrate assessed as NADPH formation by fluorescent plate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.54, ALogP 5.12, HBA 3, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): CCn1c2ccccc2c2nnc(S(=O)(=O)C[C@H]3CC=C(C(C)C)[C@]34C=CC(=O)CC4)nc21
InChIKey: RKGQHJZGORQTQB-NSYGIPOTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using cortisol as substrate assessed as NADPH formation by fluorescent plate reader analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 464.59, ALogP 4.28, HBA 7, HBD 0, PSA 94.81, QED 0.52
Compound (SMILES): Cc1nc2sccn2c1C(=O)NNC(=O)c1ccccc1
InChIKey: QMJBAPVFHGCEFX-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 300.34, ALogP 1.78, HBA 5, HBD 2, PSA 75.5, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2c(C)nc3sccn23)cc1
InChIKey: UITKZDDUZOEFPO-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.37, ALogP 2.09, HBA 5, HBD 2, PSA 75.5, QED 0.71
Compound (SMILES): Cc1nc2sccn2c1C(=O)NNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: YTOJKVATVDCHJT-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.44, ALogP 3.57, HBA 6, HBD 2, PSA 84.73, QED 0.52
Compound (SMILES): Cc1nc2sccn2c1C(=O)NNC(=O)c1cccc2ccccc12
InChIKey: GQLMKANHYXHJGD-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 350.4, ALogP 2.93, HBA 5, HBD 2, PSA 75.5, QED 0.55
Compound (SMILES): Cc1nc2sccn2c1C(=O)NNC(=O)C1CCCCC1
InChIKey: SGLSPEJSGZNVOH-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 306.39, ALogP 2.05, HBA 5, HBD 2, PSA 75.5, QED 0.83
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)NNC(=O)c1ccccc1
InChIKey: WKYMKZDUDHIGFJ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.4, ALogP 2.93, HBA 5, HBD 2, PSA 75.5, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2c(C)nc3sc4ccccc4n23)cc1
InChIKey: ZYSSNOAUTOMCFD-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 364.43, ALogP 3.24, HBA 5, HBD 2, PSA 75.5, QED 0.54
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)NNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: LZZONHDLBQLCTD-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.5, ALogP 4.72, HBA 6, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)NNC(=O)c1cccc2ccccc12
InChIKey: AKXHWCLXOSTCDN-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 400.46, ALogP 4.09, HBA 5, HBD 2, PSA 75.5, QED 0.44
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)NNC(=O)C1CCCCC1
InChIKey: NHYHIEDZOURRQR-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.45, ALogP 3.2, HBA 5, HBD 2, PSA 75.5, QED 0.69
Compound (SMILES): Cc1nc2sccn2c1C(=O)N/N=C/c1ccc(Br)cc1
InChIKey: PBUPLCOMEUCBDV-LZYBPNLTSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.24, ALogP 3.23, HBA 5, HBD 1, PSA 58.76, QED 0.57
Compound (SMILES): Cc1nc2sccn2c1C(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: DZFJVDDOFNZPCR-UFWORHAWSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 352.34, ALogP 3.49, HBA 5, HBD 1, PSA 58.76, QED 0.58
Compound (SMILES): Cc1nc2sccn2c1C(=O)N/N=C/c1ccccc1
InChIKey: GZNQKNNAJUIECW-OQLLNIDSSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 284.34, ALogP 2.47, HBA 5, HBD 1, PSA 58.76, QED 0.59
Compound (SMILES): COc1cc(/C=N/NC(=O)c2c(C)nc3sccn23)cc(OC)c1OC
InChIKey: UZVRCSHDYZILHY-GIJQJNRQSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 374.42, ALogP 2.49, HBA 8, HBD 1, PSA 86.45, QED 0.53
Compound (SMILES): Cc1nc2sccn2c1C(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: YDLMFBKFOKHRNO-LICLKQGHSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.41, ALogP 2.53, HBA 6, HBD 1, PSA 62, QED 0.59
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)N/N=C/c1ccc(Br)cc1
InChIKey: SJGICQOINYBGGP-KEBDBYFISA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 413.3, ALogP 4.38, HBA 5, HBD 1, PSA 58.76, QED 0.4
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: DGWWBYNQRVJQJS-AUEPDCJTSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 402.4, ALogP 4.64, HBA 5, HBD 1, PSA 58.76, QED 0.4
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)N/N=C/c1ccccc1
InChIKey: WTZUSTXTBZEZKC-YBFXNURJSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 334.4, ALogP 3.62, HBA 5, HBD 1, PSA 58.76, QED 0.46
Compound (SMILES): COc1cc(/C=N/NC(=O)c2c(C)nc3sc4ccccc4n23)cc(OC)c1OC
InChIKey: KGMYMLLNLRCWAY-SSDVNMTOSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 424.48, ALogP 3.65, HBA 8, HBD 1, PSA 86.45, QED 0.38
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: CUSLPDYGWJRFED-CIAFOILYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 377.47, ALogP 3.69, HBA 6, HBD 1, PSA 62, QED 0.44
Compound (SMILES): Cc1nc2sccn2c1C(=O)Nc1ccc(Br)cc1
InChIKey: XNTOFAGEGZIMTB-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.21, ALogP 3.72, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cc1nc2sccn2c1C(=O)Nc1ccccc1
InChIKey: QPPSWPVTTXDFCQ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 257.32, ALogP 2.96, HBA 4, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2c(C)nc3sccn23)cc1
InChIKey: UZKHKASDVVVFRE-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 287.34, ALogP 2.97, HBA 5, HBD 1, PSA 55.63, QED 0.81
Compound (SMILES): Cc1nc2sccn2c1C(=O)NCc1ccccc1
InChIKey: YAQXVWDTHJYPNE-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 271.35, ALogP 2.63, HBA 4, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): Cc1nc2sccn2c1C(=O)NC1CCCCC1
InChIKey: ZWZIHFQEUCAXQD-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.37, ALogP 2.77, HBA 4, HBD 1, PSA 46.4, QED 0.91
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)Nc1ccc(Br)cc1
InChIKey: AWFWOTUNFYYICK-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.27, ALogP 4.87, HBA 4, HBD 1, PSA 46.4, QED 0.53
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)Nc1ccccc1
InChIKey: DNZYTVQINOVURX-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 307.38, ALogP 4.11, HBA 4, HBD 1, PSA 46.4, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)c2c(C)nc3sc4ccccc4n23)cc1
InChIKey: HAXCDDVHPDSDAX-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 351.43, ALogP 4.51, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)NCc1ccccc1
InChIKey: KYPJSQPVIXOBGA-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 321.41, ALogP 3.79, HBA 4, HBD 1, PSA 46.4, QED 0.62
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)NC1CCCCC1
InChIKey: VDEJMICBEMJDSA-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ formation by spectrophotmetry in presence of NADH
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 313.43, ALogP 3.92, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: GEINGBVACAIPDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1ccc2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: QGUBRXNQBNBOAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: OBMWWAPUDDHSLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.45, ALogP 1.94, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): COc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: HUMSEJOWKKKARF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c1
InChIKey: JHLOCZWRSOITNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: KTVPCPAJKQDVRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3084 nM (pChEMBL 5.510000228881836)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c1OC
InChIKey: LHTKXTFMQQIZQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 393.45, ALogP 1.34, HBA 8, HBD 2, PSA 113.51, QED 0.51
Compound (SMILES): COc1cc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c(OC)c1OC
InChIKey: HXFUVTWNRPNMFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.47, ALogP 1.35, HBA 9, HBD 2, PSA 122.74, QED 0.47
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)NC(c1ccccc1)C2c1ccccc1
InChIKey: UUVSFNPIVJBHLF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 339.4, ALogP 4.22, HBA 3, HBD 2, PSA 57.78, QED 0.57