lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c(OCCOC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)cc23)c1
InChIKey: QZCVZUVEJDKHSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1044.94
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)cc23)c1
InChIKey: WEKYWBJZVNOZDL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1032.25
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCO)c(OCCOC)cc23)c1
InChIKey: MTLKTHNRZJKPRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 2.75, HBA 7, HBD 2, PSA 85.73, QED 0.44
Compound (SMILES): CCCCCCCCOc1ccc([C@@H]2CC[C@](N)(COP(=O)(O)O)C2)cc1
InChIKey: LGIQSUOZXGPYOO-UYAOXDASSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 399.47, ALogP 4.5, HBA 4, HBD 3, PSA 102.01, QED 0.35
Compound (SMILES): CCOC(=O)c1cn(CC)c2ccc(-n3cc(C4=CCCCC4)nn3)cc2c1=O
InChIKey: RZBCFNKISNRXEN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 wild type neuraminidase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 392.46, ALogP 3.74, HBA 7, HBD 0, PSA 79.01, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O
InChIKey: PGBRLTJLKQAASK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 494.4 nM (pChEMBL 6.309999942779541)
Descriptors: MW 311.25, ALogP 1.95, HBA 5, HBD 2, PSA 109.77, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O
InChIKey: PVLGBXMEDNNLRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.69, ALogP 2.6, HBA 5, HBD 2, PSA 109.77, QED 0.65
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)O)cc1OC
InChIKey: WDOPRGZLPROWOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.3, ALogP 1.96, HBA 7, HBD 2, PSA 128.23, QED 0.6
Compound (SMILES): O=C(Nc1ccc(I)cc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O
InChIKey: DXQBWMIOVSYYKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.14, ALogP 2.55, HBA 5, HBD 2, PSA 109.77, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)O)c1
InChIKey: KMXVWNSZSJZBRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 526.7 nM (pChEMBL 6.28000020980835)
Descriptors: MW 325.28, ALogP 2.26, HBA 5, HBD 2, PSA 109.77, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIKey: DRMHRGCMQGYMGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 184.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 465.44, ALogP 2.09, HBA 6, HBD 3, PSA 163.94, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIKey: KJLIUNMQXVHGKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 479.47, ALogP 2.08, HBA 6, HBD 3, PSA 163.94, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIKey: AQAHXHQTCBKILC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 495.6 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.5, ALogP 2.12, HBA 6, HBD 3, PSA 163.94, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: RGRFEPRNSJRTHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.36, ALogP 3.44, HBA 4, HBD 2, PSA 103.78, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: GQEVVWHZGOCRCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 7109 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.39, ALogP 3.43, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIKey: YWBXPSSBGBQOQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 366.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 414.42, ALogP 3.48, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIKey: HZBPRFOEZIPHPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 891.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.37, ALogP 3.14, HBA 5, HBD 3, PSA 141.08, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIKey: FTWATXICDVIBPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase-4 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 280.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 458.43, ALogP 3.61, HBA 6, HBD 2, PSA 130.08, QED 0.43
Compound (SMILES): CCCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: AQMRGNZDLUYITB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 333.47, ALogP 4.33, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: IITBTBZPEPWWLP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.45, ALogP 3.94, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: HBOVZSYNTFEZBX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.42, ALogP 3.55, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: DOMPHDRSHBNCGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 291.39, ALogP 3.16, HBA 3, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): CC(C)CCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: DYYJMZJVDUIBGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.36, ALogP 2.63, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(CN3CC(C(=O)O)C3)cc2)cc1
InChIKey: FVHPVOYRHVTLRW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 281.36, ALogP 3.18, HBA 2, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): CCc1ccc(-c2ccc(CN3CC(C(=O)O)C3)cc2)cc1
InChIKey: QCIWYUKBPSHJKD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 295.38, ALogP 3.43, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)C1
InChIKey: OMPONMIHTSIPMX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 336.22, ALogP 4.18, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccccc3)cc2)C1
InChIKey: SQWUFJAACJIQGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 297.35, ALogP 2.78, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
InChIKey: WAAWETUDFSIYSD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.24, ALogP 4.09, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1cc(OCc2ccccc2)ccc1CN1CC(C(=O)O)C1
InChIKey: BUKCGZBYYUFUJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.38, ALogP 3.09, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: MWYSNECAHMAFGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 575.62, ALogP 4.1, HBA 7, HBD 5, PSA 171.96, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nn2)cc1
InChIKey: YKWZALQMWYUDGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 642.67, ALogP 3.68, HBA 10, HBD 5, PSA 202.67, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(CNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nn2)c1
InChIKey: LNCLRLKBMUZUDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 642.67, ALogP 3.68, HBA 10, HBD 5, PSA 202.67, QED 0.13
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(NC(=S)NCc4cn(-c5cccc(S(N)(=O)=O)c5)nn4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIKey: BLRCKCWMBZMDBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 697.82, ALogP 3.72, HBA 9, HBD 4, PSA 171.62, QED 0.1
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cc(C)ccn3)ccc21
InChIKey: XKFUKCINIVXNPZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.57, ALogP 3.92, HBA 7, HBD 4, PSA 150.22, QED 0.18
Compound (SMILES): CN(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: LWKIFMIRYQFZES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 568.6 nM (pChEMBL 6.25)
Descriptors: MW 388.49, ALogP 3.54, HBA 4, HBD 0, PSA 52.82, QED 0.81
Compound (SMILES): CCN(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: GKBVKIQOAMKLBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 1098.2 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.51, ALogP 3.93, HBA 4, HBD 0, PSA 52.82, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: NVDOZBHIHZAYOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.56, ALogP 5.4, HBA 4, HBD 1, PSA 61.61, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: VLJMUNAYNSOADQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 470.98, ALogP 5.74, HBA 4, HBD 1, PSA 61.61, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: HJHUWAOPWTWHFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 265.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.56, ALogP 4.77, HBA 4, HBD 1, PSA 61.61, QED 0.61
Compound (SMILES): O=C(C1CC1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: PNNVAGBIUSAROP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.48, ALogP 3.79, HBA 4, HBD 0, PSA 49.58, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: AULHIOOHAIVYOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.53, ALogP 4.43, HBA 4, HBD 0, PSA 49.58, QED 0.76
Compound (SMILES): O=C(c1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: OKXFTOMIQUABNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 598.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 421.52, ALogP 4.7, HBA 4, HBD 0, PSA 49.58, QED 0.61
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: LLCDNEZIGKXTHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 156.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.51, ALogP 4.84, HBA 4, HBD 0, PSA 49.58, QED 0.58
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: MDDIQOVPASQTPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 268.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 466.51, ALogP 4.61, HBA 6, HBD 0, PSA 92.72, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: AOIWVIODQBYDES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.54, ALogP 4.71, HBA 5, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: ACVKASDZKIGIQP-RMKNXTFCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 5.1, HBA 4, HBD 0, PSA 49.58, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: AOLAMVAYRSUIEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.57, ALogP 4.25, HBA 5, HBD 0, PSA 66.65, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: JYXCPKRPTCZKET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 4.56, HBA 5, HBD 0, PSA 66.65, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: GNCRPWYTCHAPIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 789.2 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.56, ALogP 4.39, HBA 5, HBD 0, PSA 66.65, QED 0.55
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: VKBFMHFLVAOXFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 478.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.58, ALogP 4.12, HBA 6, HBD 0, PSA 90.44, QED 0.54
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: NLSNSCBPWXRRPL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) assessed as ATP level by luminescence analysis
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 506.53, ALogP 6.63, HBA 5, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNC[C@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-BQAIUKQQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-GNAFDRTKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.O=C(O)C(=O)O
InChIKey: LBUNMGJPWDKBFD-PFEQFJNWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.O=C(O)C(=O)O
InChIKey: LBUNMGJPWDKBFD-UQKRIMTDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: SQGRDKSRFFUBBU-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of reverse transcriptase M204I mutant expressing telbivudine-resistant hepatitis B virus capsid assembly in human Huh7 cells assessed as reduction in secreted DNA levels measured on day 7 by real-time PCR analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.4, ALogP 3.29, HBA 8, HBD 1, PSA 76.05, QED 0.6
Compound (SMILES): CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: GYXVNTAYSSWZCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.52, ALogP 6.28, HBA 4, HBD 1, PSA 67.75, QED 0.31
Compound (SMILES): CC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: OFQHAXNPHZJUNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 459.55, ALogP 6.58, HBA 4, HBD 1, PSA 67.75, QED 0.29
Compound (SMILES): CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: KVFDSGCJLHAQKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.97, ALogP 6.93, HBA 4, HBD 1, PSA 67.75, QED 0.27
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: UNKAGCJIUDPJFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 475.55, ALogP 6.25, HBA 5, HBD 1, PSA 76.98, QED 0.22
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: QOWXYGQKYJHGRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 489.58, ALogP 6.56, HBA 5, HBD 1, PSA 76.98, QED 0.21
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: YHOYTBGFZDFOAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 509.99, ALogP 6.9, HBA 5, HBD 1, PSA 76.98, QED 0.19
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1cn(-c2ccccc2)nc1C(=O)Nc1ccccc1
InChIKey: JJCCJOXLGQVFLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 522.61, ALogP 7.33, HBA 4, HBD 2, PSA 79.78, QED 0.22
Compound (SMILES): Cc1ccc(-n2cc(C(=O)c3c(C)[nH]c(-c4ccccc4)c3-c3ccccc3)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: VQCXKJKPMSUSQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 536.64, ALogP 7.63, HBA 4, HBD 2, PSA 79.78, QED 0.21
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1cn(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccccc1
InChIKey: PRSAJUGSNSUBMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 557.05, ALogP 7.98, HBA 4, HBD 2, PSA 79.78, QED 0.2
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: DURPLVDCJXSJNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 479.58, ALogP 7.74, HBA 3, HBD 1, PSA 50.68, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: LIHYUCWMNKTEOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.57, ALogP 5.27, HBA 5, HBD 0, PSA 66.65, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: RTIUOKVMNZFXBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 502.57, ALogP 4.16, HBA 7, HBD 0, PSA 109.79, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: ROSOQGNSHDTFEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 1011.2 nM (pChEMBL 6)
Descriptors: MW 502.57, ALogP 4.16, HBA 7, HBD 0, PSA 109.79, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)c1
InChIKey: NMXHWSGOIHHSLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 917.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 502.57, ALogP 4.16, HBA 7, HBD 0, PSA 109.79, QED 0.37
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: VWCZORWQNKCYGE-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of recombinant LTK (unknown origin) using poly(Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 467.61, ALogP 5.52, HBA 4, HBD 1, PSA 69.12, QED 0.55
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): C[C@@H](Oc1cc(-c2ccn(C3CCNCC3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: CCASRZWPCOLUMW-GFCCVEGCSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in human KARPAS-299 cells assessed as reduction in cell growth
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1
InChIKey: SOKOQHNUYVVYND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: LanthaScreen TR-FRET Assay: Compound 1 was also assayed to determine the IC50 values for three different kinases (PCTAIRE1, DYRK1a, and CDK2) in comparison to Gsk3beta. The assay was conducted with the same method described below in the second assay. Activity on human GSK-3beta was assessed using the following methods (according to Meijer et al., Chem. Biol., 2003-10:1255-1266). In a first screening assay, compounds were tested in duplicate at a concentration of 10 Î¼M.Human recombinant enzyme GSK-3beta was incubated for 90 minutes at 22° C. in the presence of compounds or vehicle in a reaction buffer containing ATP plus 100 nM unphosphorylated specific substrate peptide (Ulight-CFFKNIVTPRTPPPSQGK-amide). Substrate phosphorylation was measured by LANCE technology (PerkinElmer, Conn., USA). The results, reported in the following Table 4, are expressed as a percent of inhibition of control specific activity obtained in the presence of the test compounds (as % inhibition at 10 um).
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 408.5, ALogP 2.96, HBA 5, HBD 3, PSA 90.48, QED 0.56
Compound (SMILES): COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1
InChIKey: QCLXNOBXQUWUEW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1alpha by LANCE assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.48, ALogP 3.6, HBA 4, HBD 2, PSA 70.25, QED 0.6
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-XDHOZWIPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: TTZAIJYOUAIUID-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 321.42, ALogP 3.5, HBA 4, HBD 1, PSA 51.38, QED 0.75
Compound (SMILES): CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: IHPWSPZSFKTYCX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 307.4, ALogP 3.16, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: NTASSNARMLLQTN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 307.4, ALogP 3.46, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: QFZGTQOWVVISDX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human full-length eNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: ADYDYORVGGQJTJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 279.34, ALogP 2.85, HBA 4, HBD 2, PSA 74.16, QED 0.77
Compound (SMILES): Nc1ccc2ccc(COc3cccnc3)cc2n1
InChIKey: QJTDCQJZJFACPC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 251.29, ALogP 2.79, HBA 4, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): CN(C)c1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: LSDVSQIABQLPIJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 293.37, ALogP 3.46, HBA 4, HBD 1, PSA 51.38, QED 0.8
Compound (SMILES): CN(C)CCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: OVBOFIXDCJHRLP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 335.45, ALogP 3.89, HBA 4, HBD 1, PSA 51.38, QED 0.71