lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)C)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: XIPZNGKRLDUCFA-KUCAHFPOSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 495.51, ALogP 2.17, HBA 5, HBD 3, PSA 136.48, QED 0.39
Compound (SMILES): CCN(CC)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)/C=C(\C)c1ccc(OP(=O)(O)O)cc1)C(C)(C)C
InChIKey: WTBHMLGAVFSMIS-ZJROHDKGSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 523.57, ALogP 2.95, HBA 5, HBD 3, PSA 136.48, QED 0.33
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCCC1/C=C/c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: IDEXYRZEUKJKMU-WKXFQKSYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 526.57, ALogP 4.8, HBA 4, HBD 3, PSA 116.17, QED 0.34
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCCC1/C=C/CCc1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: VGGWHOZTVCAHRH-HXQBOEBZSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 554.62, ALogP 5.27, HBA 4, HBD 3, PSA 116.17, QED 0.21
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCCC1CCCCc1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: FPYAOAVHVBFNRA-IXRLVITGSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 556.64, ALogP 5.5, HBA 4, HBD 3, PSA 116.17, QED 0.19
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCCC1CN(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: HODMGQXOGMVLJY-AMEADRBRSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 543.6, ALogP 4.22, HBA 5, HBD 3, PSA 119.41, QED 0.32
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N(C)CC(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: HXYMOYQPQWMRNB-KWYINTIXSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 531.55, ALogP 3.21, HBA 5, HBD 3, PSA 136.48, QED 0.33
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: ICFFBWMSNFVUQO-SYFRSJDGSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 531.55, ALogP 3.26, HBA 5, HBD 4, PSA 145.27, QED 0.29
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: MBNXCWAYYWIEIO-JPVOKERPSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 545.57, ALogP 3.6, HBA 5, HBD 3, PSA 136.48, QED 0.32
Compound (SMILES): CCCCCCCCOc1ccc([C@@H]2CC[C@](N)(CO)C2)cc1
InChIKey: LJJMWGOYLNFOEF-UYAOXDASSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
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 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 < 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 oseltamivir-resistant Influenza A virus H3N2 neuraminidase
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 3494 nM (pChEMBL 5.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 4368 nM (pChEMBL 5.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 4753 nM (pChEMBL 5.320000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 2443 nM (pChEMBL 5.610000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 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 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 = 18 nM (pChEMBL 7.75)
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 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 = 5 nM (pChEMBL 8.300000190734863)
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 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 = 2 nM (pChEMBL 8.699999809265137)
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 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 = 48 nM (pChEMBL 7.320000171661377)
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 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 = 1180 nM (pChEMBL 5.929999828338623)
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 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 = 3030 nM (pChEMBL 5.519999980926514)
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 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 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 277.36, ALogP 2.63, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CCCCCCOc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIKey: WHZFGUGZGZXMHY-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 305.42, ALogP 3.55, HBA 3, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): CCCCCCOc1ccc(CN2CC[C@@H](C(=O)O)C2)cc1
InChIKey: WHZFGUGZGZXMHY-MRXNPFEDSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 305.42, ALogP 3.55, HBA 3, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): CCCCCCOc1ccc(CN2CCC[C@@H](C(=O)O)C2)cc1
InChIKey: TYANKTXDUHZICG-QGZVFWFLSA-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 319.44, ALogP 3.94, HBA 3, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): CCCCCCOc1ccc(CN2CCC[C@H](C(=O)O)C2)cc1
InChIKey: TYANKTXDUHZICG-KRWDZBQOSA-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.44, ALogP 3.94, HBA 3, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): CCCCCCOc1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIKey: YSTZDNVVRVDOFQ-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 319.44, ALogP 3.94, HBA 3, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): CCCCCCOc1ccc(CN2CCC(C(=O)O)C(C)C2)cc1
InChIKey: YYNLKBPWZNTDGI-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.47, ALogP 4.19, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1
InChIKey: BGZCTGTUNZJPEX-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 = 4410 nM (pChEMBL 5.360000133514404)
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 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 = 7210 nM (pChEMBL 5.139999866485596)
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 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 = 656 nM (pChEMBL 6.179999828338623)
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 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 > 10000 nM (pChEMBL 5)
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 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 = 9810 nM (pChEMBL 5.010000228881836)
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 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 > 10000 nM (pChEMBL 5)
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 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 > 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 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 = 5260 nM (pChEMBL 5.28000020980835)
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 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 = 1780 nM (pChEMBL 5.75)
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(F)cc3)cc2)C1
InChIKey: OFPIQTMYKZMOME-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 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)cc2)C1
InChIKey: WAAWETUDFSIYSD-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 = 362 nM (pChEMBL 6.440000057220459)
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: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB 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 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 = 120 nM (pChEMBL 6.920000076293945)
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 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 = 220 nM (pChEMBL 6.659999847412109)
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 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 = 6230 nM (pChEMBL 5.210000038146973)
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 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.38, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CCCCCC(=O)c1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: WTAPDEUYIWFOCF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 289.38, ALogP 2.97, HBA 3, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CCCCCC(=O)c1ccc(CN2CCC(C(=O)O)C2)cc1
InChIKey: CRIIZOFEQXTGMD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 303.4, ALogP 3.36, HBA 3, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CCCCCCC(=O)c1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: CODVWDRZYZZSFT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 303.4, ALogP 3.36, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CCCCCCC(=O)c1ccc(CN2CCC(C(=O)O)C2)cc1
InChIKey: DHXVCPITKDMKKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 317.43, ALogP 3.75, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)c1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: WTTJXULVQHVDGO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 309.37, ALogP 2.63, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1)c1ccc(CN2CCC(C(=O)O)C2)cc1
InChIKey: PZGJKOHHWVNHMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 323.39, ALogP 3.02, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)c1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: OBNWXMLSNDBBMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.25, ALogP 3.94, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCC(C(=O)O)C2)cc1
InChIKey: KWWYLHWWHLDYHN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.28, ALogP 4.33, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccccc3)c(F)c2)C1
InChIKey: ZDEFHTRBZNLZAD-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 = 41 nM (pChEMBL 7.389999866485596)
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 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 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 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 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 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 = 2 nM (pChEMBL 8.699999809265137)
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 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 399.8, 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 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 > 10000 nM (pChEMBL 5)
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 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 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.38, ALogP 3.34, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1Cc1ccccc1
InChIKey: GJCZJCSKVBWTPZ-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 292.34, ALogP 2.58, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cl.N=C1N(Cc2ccccc2)C[C@@H]2Cc3ccccc3CN12
InChIKey: ONRZPPHRNFKQAU-LMOVPXPDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 277.37, ALogP 2.86, HBA 1, HBD 1, PSA 30.33, QED 0.91
Compound (SMILES): Cl.N=C1N(CCCCc2ccccc2)C[C@@H]2Cc3ccccc3CN12
InChIKey: YOGDTKCXRZINDB-BDQAORGHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 319.45, ALogP 3.69, HBA 1, HBD 1, PSA 30.33, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)CC(c2ccccc2)N(c2ccc(C)cc2)C1c1ccccn1
InChIKey: PLIJIJZEERCUEI-UHFFFAOYSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 98190 nM (pChEMBL 4.010000228881836)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 10180 nM (pChEMBL 4.989999771118164)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 68810 nM (pChEMBL 4.159999847412109)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 92510 nM (pChEMBL 4.03000020980835)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 80970 nM (pChEMBL 4.090000152587891)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 32680 nM (pChEMBL 4.489999771118164)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 42960 nM (pChEMBL 4.369999885559082)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 92870 nM (pChEMBL 4.03000020980835)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 36270 nM (pChEMBL 4.440000057220459)
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: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 36420 nM (pChEMBL 4.440000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 7630 nM (pChEMBL 5.119999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 6425 nM (pChEMBL 5.190000057220459)
Descriptors: MW 697.82, ALogP 3.72, HBA 9, HBD 4, PSA 171.62, QED 0.1
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: IZHBRDRWTZQAIK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 522.97, ALogP 4.38, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: GKJVUEGKIMXGEW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537, ALogP 4.87, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: REMHCWHNPKEDLK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 540.96, ALogP 4.52, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): CCCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: HWUWDTMGXMTXMO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.02, ALogP 5.26, HBA 6, HBD 4, PSA 137.33, QED 0.15
Compound (SMILES): CCCCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: FCHMMXDFHNGPJG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 565.05, ALogP 5.65, HBA 6, HBD 4, PSA 137.33, QED 0.13
Compound (SMILES): CCCCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: HQLZHDNUDUZKNQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 583.04, ALogP 5.79, HBA 6, HBD 4, PSA 137.33, QED 0.12
Compound (SMILES): CCCCCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: ZLSSQBFSFZFHFA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 579.08, ALogP 6.04, HBA 6, HBD 4, PSA 137.33, QED 0.09
Compound (SMILES): CCCCCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: VPMWGJFKMQTBSJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 597.07, ALogP 6.18, HBA 6, HBD 4, PSA 137.33, QED 0.08
Compound (SMILES): CC(C)n1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: WZMOQLKXLDKYAJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 569.01, ALogP 5.57, HBA 6, HBD 4, PSA 137.33, QED 0.15
Compound (SMILES): N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccc(F)c(Cl)c4)ccc3n2C2CC2)cc1
InChIKey: ODIKGWCTEQMEBS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 549.01, ALogP 5.18, HBA 6, HBD 4, PSA 137.33, QED 0.16
Compound (SMILES): N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccc(F)c(Cl)c4)ccc3n2C2CC2)c(F)c1
InChIKey: OHJHSCGBLOUXDM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 567, ALogP 5.32, HBA 6, HBD 4, PSA 137.33, QED 0.15
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 thrombin (unknown origin)
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
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 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 517.57, ALogP 3.92, HBA 7, HBD 4, PSA 150.22, QED 0.18
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3F)ccc21
InChIKey: LNAVWTDHTHRKFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 502.55, ALogP 4.21, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3cccc(F)c3)ccc21
InChIKey: UODHAWXIXNVCHI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 502.55, ALogP 4.21, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)cc3)ccc21
InChIKey: UJWZRLIPOGZMTL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 502.55, ALogP 4.21, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3cc(F)cc(F)c3)ccc21
InChIKey: WGPDIUPLUAQPSA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 506.51, ALogP 3.87, HBA 6, HBD 4, PSA 137.33, QED 0.2
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3cc(F)cc(F)c3)ccc21
InChIKey: OODPCILDUZJHJD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 520.54, ALogP 4.35, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: VTPFADPZODTCLL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.56, ALogP 5.09, HBA 6, HBD 4, PSA 137.33, QED 0.16
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C(F)(F)F)c3)ccc21
InChIKey: XGNFIIBSNLMPNN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 552.56, ALogP 5.09, HBA 6, HBD 4, PSA 137.33, QED 0.16
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(OC(F)(F)F)cc3)ccc21
InChIKey: SIUIUCHKBUEJJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 568.56, ALogP 4.97, HBA 7, HBD 4, PSA 146.56, QED 0.15
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3cccc(F)c3)ccc21
InChIKey: SANPYTGQVXVJIF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 488.52, ALogP 3.73, HBA 6, HBD 4, PSA 137.33, QED 0.21