lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)c(F)c1
InChIKey: IFZLFGIBQMPJFC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 34.76 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.53, ALogP 3.86, HBA 5, HBD 0, PSA 67.65, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: PFPAIKZESVGOLB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 781.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.98, ALogP 4.5, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: HXCCEUPPAFZYCP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 794.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.98, ALogP 4.5, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: KBTJLOFDXLWJAS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 474, ALogP 4.81, HBA 4, HBD 0, PSA 43.86, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Br)cc3)CC2)cc1
InChIKey: QTCOOXCCPGHCLB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 504.43, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): [C-]#[N+]c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: GEYKQZVZAHAGNU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.54, ALogP 4.4, HBA 4, HBD 0, PSA 48.22, QED 0.41
Compound (SMILES): N#Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: OBYXFXNCOIIFBC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 769.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.54, ALogP 3.72, HBA 5, HBD 0, PSA 67.65, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: LDFHFOCUZZWSGE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 250.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.53, ALogP 4.87, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: OENKYNMAQZLTSZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 19.69 nM (pChEMBL 7.710000038146973)
Descriptors: MW 493.53, ALogP 4.87, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: NQUFQSJEIIVCFR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.62, ALogP 3.25, HBA 6, HBD 0, PSA 78, QED 0.46
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: WBVYOIWLNDJXJH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 467.57, ALogP 4.05, HBA 5, HBD 0, PSA 60.93, QED 0.39
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccccc4OC(C)=O)c(OCCOC)cc23)c1
InChIKey: ZYAMJDNOVLMHHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.56, ALogP 4.54, HBA 10, HBD 1, PSA 118.1, QED 0.12
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)c(OCCOC)cc23)c1
InChIKey: AALSIMHTWOFTTB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 = 44670 nM (pChEMBL 4.349999904632568)
Descriptors: MW 567.69, ALogP 6.3, HBA 8, HBD 1, PSA 91.8, QED 0.11
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)CC4=C(C)/C(=C\c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)c(OCCOC)cc23)c1
InChIKey: OELAVMLVPUMGTF-FMFFXOCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 717.82, ALogP 7.6, HBA 9, HBD 1, PSA 114.86, QED 0.05
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)c(OCCOC)cc23)c1
InChIKey: JBAKNRRHHNECIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 = 24480 nM (pChEMBL 4.610000133514404)
Descriptors: MW 591.66, ALogP 6.27, HBA 9, HBD 1, PSA 101.03, QED 0.1
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c(OCCOC)cc23)c1
InChIKey: ZQHMMKIWMLTXAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 719.19, ALogP 7.16, HBA 11, HBD 1, PSA 123.03, QED 0.07
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC)cc23)c1
InChIKey: BOCGDIORWNNYOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 712.85, ALogP 8.22, HBA 9, HBD 2, PSA 120.9, QED 0.07
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccccc4OC(C)=O)c(OCCOC(=O)c4ccccc4OC(C)=O)cc23)c1
InChIKey: VBPAZCMGMOKBLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 = 39570 nM (pChEMBL 4.400000095367432)
Descriptors: MW 689.68, ALogP 5.68, HBA 13, HBD 1, PSA 161.47, QED 0.07
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)c(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)cc23)c1
InChIKey: HDWFBAWCLYAYAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 741.93, ALogP 9.2, HBA 9, HBD 1, PSA 108.87, QED 0.05
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)CC4=C(C)/C(=C/c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)c(OCCOC(=O)CC4=C(C)/C(=C/c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)cc23)c1
InChIKey: PALXYTXSYLZDRR-AGTSVBGFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1042.19
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)c(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)cc23)c1
InChIKey: YCEASOSKIXBBAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 789.88, ALogP 9.13, HBA 11, HBD 1, PSA 127.33, QED 0.06
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1032.25
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCO)c(OCCOC)cc23)c1
InChIKey: MTLKTHNRZJKPRP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
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)(CO)C2)cc1
InChIKey: LJJMWGOYLNFOEF-UYAOXDASSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.49, ALogP 4.38, HBA 3, HBD 2, PSA 55.48, QED 0.63
Compound (SMILES): CCCCCCCCOc1ccc([C@@H]2CC[C@](N)(COP(=O)(O)O)C2)cc1
InChIKey: LGIQSUOZXGPYOO-UYAOXDASSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 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 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 oseltamivir-resistant Influenza A virus H3N2 neuraminidase E119V mutant
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.43, ALogP 3.61, HBA 6, HBD 2, PSA 130.08, QED 0.43
Compound (SMILES): CCCCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: GIEZYZUMOZGBGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 347.5, ALogP 4.72, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CCCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: AQMRGNZDLUYITB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 3.16, HBA 3, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): CCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: JDARYYAVDHAOJY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 277.36, ALogP 2.77, HBA 3, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CC(C)CCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: DYYJMZJVDUIBGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.36, ALogP 2.63, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1
InChIKey: BGZCTGTUNZJPEX-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 336.22, ALogP 4.18, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Cc1ccc(-c2ccc(CN3CC(C(=O)O)C3)cc2)cc1
InChIKey: FVHPVOYRHVTLRW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.43, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1
InChIKey: DWVHOLDUKGHWIL-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 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 335.32, ALogP 3.89, 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.22, ALogP 4.18, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C(O)C1CN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C1
InChIKey: UPNMEBNZUWMJKT-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 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.77, ALogP 3.65, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccccc3)cc2)C1
InChIKey: SQWUFJAACJIQGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.35, ALogP 2.78, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): Cc1ccccc1COc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: VECLQPXKMJMEEW-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.38, ALogP 3.09, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cccc(Cl)c3)cc2)C1
InChIKey: YFEMYVMDEXEDAA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 331.8, ALogP 3.44, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
InChIKey: WAAWETUDFSIYSD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 311.38, ALogP 3.09, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): COc1cc(CN2CC(C(=O)O)C2)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: KOMZDIJMFFDGRK-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 396.27, ALogP 4.1, HBA 4, HBD 1, PSA 59, QED 0.76
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)C1
InChIKey: IUOXTZXENSYXDS-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 411.24, ALogP 4, HBA 5, HBD 1, PSA 92.91, QED 0.55
Compound (SMILES): COc1cc(CN2CC(C(=O)O)C2)ccc1OCc1ccccc1Cl
InChIKey: SDDACSRCXKTQLR-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 361.83, ALogP 3.44, HBA 4, HBD 1, PSA 59, QED 0.82
Compound (SMILES): O=C(O)C1CN(Cc2ccc(CCc3ccccc3)cc2)C1
InChIKey: DWHWJBOQZGWGJN-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 295.38, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccccc3)c(F)c2)C1
InChIKey: ZDEFHTRBZNLZAD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.34, ALogP 2.92, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2F)C1
InChIKey: ZQUQFQGNDHGASO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 384.23, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)c(F)c2)C1
InChIKey: DCJHQXHJMFDIMV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.23, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)c(F)c2)C1
InChIKey: ZRXGROOHYIFHII-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.34, ALogP 3.94, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)c(Cl)c2)C1
InChIKey: BNVXTRHZRYNIIM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.8, ALogP 4.45, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CC(Oc1ccc(CN2CC(C(=O)O)C2)cc1)c1ccccc1
InChIKey: ZRCWLMRRCOPELC-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 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 311.38, ALogP 3.34, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): C[C@@H](Oc1ccc(CN2CC(C(=O)O)C2)cc1)c1ccccc1
InChIKey: ZRCWLMRRCOPELC-CQSZACIVSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 311.38, ALogP 3.34, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)CC(c2ccccc2)N(c2ccc(C)cc2)C1c1ccccn1
InChIKey: PLIJIJZEERCUEI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.65, ALogP 7.32, HBA 5, HBD 1, PSA 54.46, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(c2ccc(Cl)cc2)N(c2ccccc2)C1c1cccnc1
InChIKey: CSPXFIYZYTXKHR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.04, ALogP 7.36, HBA 5, HBD 1, PSA 54.46, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(c2ccc(C#N)cc2)N(c2ccccc2)C1c1cccnc1
InChIKey: TUOFUHMQQPCTOG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.6, ALogP 6.58, HBA 6, HBD 1, PSA 78.25, QED 0.29
Compound (SMILES): CCOC(=O)C1C(=O)CC(c2cccnc2)N(c2ccccc2)C1c1cccnc1
InChIKey: HAOGGTWLSZGSCY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 3.92, HBA 6, HBD 0, PSA 72.39, QED 0.48
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2)CC(c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YHHGKWSOKZIZHB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.57, ALogP 6.73, HBA 8, HBD 1, PSA 127.85, QED 0.15
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(c2ccccn2)N(c2ccccc2)C1c1ccccn1
InChIKey: JNEDPYRMNKWAKC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 6.1, HBA 6, HBD 1, PSA 67.35, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(c2ccc(Br)cc2)N(c2ccccc2)C1c1cccs1
InChIKey: XSXOEDNNVWHKSJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.53, ALogP 8.13, HBA 5, HBD 1, PSA 41.57, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(c2ccc(C#N)cc2)N(c2ccccc2)C1c1ccccn1
InChIKey: GSIPZXHENXMWMP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.6, ALogP 6.58, HBA 6, HBD 1, PSA 78.25, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(c2cc(OC)c(OC)c(OC)c2)N(c2ccccc2)C1c1cccnc1
InChIKey: OCAVMGNJNGFVFX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.67, ALogP 6.73, HBA 8, HBD 1, PSA 82.15, QED 0.21
Compound (SMILES): CCOC(=O)C1C(=O)CC(c2ccccn2)N(c2ccccc2)C1c1ccccn1
InChIKey: OBYNRBKAUUYVRB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 3.92, HBA 6, HBD 0, PSA 72.39, QED 0.48
Compound (SMILES): OC1=CC(c2cccnc2)N(c2ccccc2)C(c2cccnc2)C1
InChIKey: VJQCZMVRJHYIBI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 4.61, HBA 4, HBD 1, PSA 49.25, QED 0.76
Compound (SMILES): OC1=CC(c2ccccn2)N(c2ccccc2)C(c2ccccn2)C1
InChIKey: IVNGSWABQQWLNF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 4.61, HBA 4, HBD 1, PSA 49.25, QED 0.76
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 697.82, ALogP 3.72, HBA 9, HBD 4, PSA 171.62, QED 0.1
Compound (SMILES): Cc1ccnc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)c1
InChIKey: JTBYHRPAZBVRFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured every 20s for 10 mins by fluorescence assay
Measurement: IC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 503.54, ALogP 3.43, HBA 7, HBD 4, PSA 150.22, QED 0.2
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 human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 517.57, ALogP 3.92, HBA 7, HBD 4, PSA 150.22, QED 0.18
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(F)c3)ccc21
InChIKey: HYAJLTKNSGXISU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substrate by chromogenic assay
Measurement: IC50 = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.51, ALogP 3.87, HBA 6, HBD 4, PSA 137.33, QED 0.2
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3C(F)(F)F)ccc21
InChIKey: OGTZGJDNRMVVLA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substrate by chromogenic assay
Measurement: IC50 = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.53, ALogP 4.61, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): CN(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: LWKIFMIRYQFZES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 178.1 nM (pChEMBL 6.75)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 1268.2 nM (pChEMBL 5.900000095367432)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 215.6 nM (pChEMBL 6.670000076293945)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 310.2 nM (pChEMBL 6.510000228881836)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 113.8 nM (pChEMBL 6.940000057220459)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 120.8 nM (pChEMBL 6.920000076293945)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 2115 nM (pChEMBL 5.670000076293945)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A 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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 1523.5 nM (pChEMBL 5.820000171661377)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 367.6 nM (pChEMBL 6.429999828338623)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 112.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 482.58, ALogP 4.12, HBA 6, HBD 0, PSA 90.44, QED 0.54
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2Br)cc1)Nc1cccnc1
InChIKey: QNWXOXKHLFTJBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 10 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 411.25, ALogP 4.09, HBA 4, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1
InChIKey: VBIIJIMQUUULLK-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 626.14, ALogP 7.14, HBA 7, HBD 3, PSA 94.65, QED 0.16
Compound (SMILES): O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: RSNNOUWADQQHGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase L858R mutant (unknown origin) assessed as ATP level by luminescence analysis
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 520.56, ALogP 7.02, HBA 5, HBD 3, PSA 82.18, QED 0.25
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: NLSNSCBPWXRRPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase L858R mutant (unknown origin) assessed as ATP level by luminescence analysis
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 506.53, ALogP 6.63, HBA 5, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): Oc1c(C(Nc2ccccc2)c2ccccc2)ccc2cccnc12
InChIKey: OTNAVATYWOEDMK-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.4, ALogP 5.14, HBA 3, HBD 2, PSA 45.15, QED 0.55
Compound (SMILES): Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)c(Cl)c1
InChIKey: UFTCGRNKZUBROZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-sulpiride from human dopamine D2 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 446.38, ALogP 5.06, HBA 6, HBD 1, PSA 57.43, QED 0.49
Compound (SMILES): Cl.Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)c(Cl)c1
InChIKey: STYCWWIKECWBBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-sulpiride from human dopamine D2 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.38, ALogP 5.06, HBA 6, HBD 1, PSA 57.43, QED 0.49