lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)cn1
InChIKey: AWBDRWCQXNBJQB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.5, ALogP 3.26, HBA 7, HBD 0, PSA 61, QED 0.5
Compound (SMILES): Cn1ccnc1CN1CCC(Oc2ncnc3c2ccn3Cc2ccccc2)CC1
InChIKey: OWTZRBKRHSVJAI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.5, ALogP 3.26, HBA 7, HBD 0, PSA 61, QED 0.5
Compound (SMILES): Cc1nc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)cs1
InChIKey: PFHPPXLJMQLSRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5nccs5)CC4)ncnc32)cc1
InChIKey: VGRQDGIETJVJMO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 405.53, ALogP 3.98, HBA 7, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)cc1
InChIKey: RFZHHXIXCJHZNR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.5, ALogP 3.92, HBA 6, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5cccnc5)CC4)ncnc32)cc1
InChIKey: NPWODKILHNMYBJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 399.5, ALogP 3.92, HBA 6, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5ccncc5)CC4)ncnc32)cc1
InChIKey: GOJAHJMCTYRUCP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 399.5, ALogP 3.92, HBA 6, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): Cc1cccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)n1
InChIKey: WOOZKYJTHJWUFV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)nc1
InChIKey: NSBIALIUYQEBEH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1ccnc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)c1
InChIKey: INMXDYHKDXGDPC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1cccnc1CN1CCC(Oc2ncnc3c2ccn3Cc2ccccc2)CC1
InChIKey: TZUOZTCIJCIQGB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)n1
InChIKey: BMIXXIGEPMPTIS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Fc1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)nc1
InChIKey: APNKIFBEFRZJNR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cccnc1CN1CCC(Oc2ncnc3c2ccn3Cc2ccccc2)CC1
InChIKey: XKWUOIWEHZPVIB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5cnccn5)CC4)ncnc32)cc1
InChIKey: DMOYYWRMXCBKDX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 400.49, ALogP 3.31, HBA 7, HBD 0, PSA 68.96, QED 0.49
Compound (SMILES): Fc1ccccc1Cn1ccc2c(OC3CCN(Cc4ccccn4)CC3)ncnc21
InChIKey: ZECJEHQTOHGKFP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cccc(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)c1F
InChIKey: PNUXVRFTINUPJH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.48, ALogP 4.2, HBA 6, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): Fc1c(Cl)cccc1Cn1ccc2c(OC3CCN(Cc4ccccn4)CC3)ncnc21
InChIKey: ORHZOFKXBXVQCM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.93, ALogP 4.71, HBA 6, HBD 0, PSA 56.07, QED 0.42
Compound (SMILES): Fc1c(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)cccc1C(F)(F)F
InChIKey: CVUSIJVOABHLEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.49, ALogP 5.08, HBA 6, HBD 0, PSA 56.07, QED 0.36
Compound (SMILES): CC(C)n1ncc2cnc(Nc3cc(C(N)=O)n(C)c3)nc21
InChIKey: GIYOYGQGQYMCFG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 299.34, ALogP 1.59, HBA 7, HBD 2, PSA 103.65, QED 0.76
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCC5(CC5)C4)c3n2)cc1C(N)=O
InChIKey: IOUPQNBCPLQNGI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.41, ALogP 2.51, HBA 7, HBD 2, PSA 103.65, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
InChIKey: JSPNNZKWADNWHI-PNANGNLXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 742.09, ALogP 6.91, HBA 9, HBD 7, PSA 168.94, QED 0.03
Compound (SMILES): CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](OC)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](OC)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(=O)(O)OCCCCCCNC(=S)Nc2ccc(-c3c4cc(Br)c(=O)c(Br)c-4oc4c(Br)c(O)c(Br)cc34)c(C(=O)O)c2)[C@@H](COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: JQNPNOVSPYQHFD-DURFVLMZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 4500.46
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)OCCCCCCNC(=O)c2cc(Cl)c(C(=O)O)c(-c3c4cc(Cl)c(=O)c(Cl)c-4oc4c(Cl)c(O)c(Cl)cc34)c2Cl)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: ATYJCVBNKXBEMZ-OYQBZLGASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 4360.46
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(S)OCCCCCCNC(=O)c2cc(Cl)c(C(=O)O)c(-c3c4cc(Cl)c(=O)c(Cl)c-4oc4c(Cl)c(O)c(Cl)cc34)c2Cl)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: SRUNQRKISSFNSQ-VQBGWPBISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 4537.21
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCCOCC(O)COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(S)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(S)OCCCCCCNC(=O)c1cc(Cl)c(C(=O)O)c(-c2c3cc(Cl)c(=O)c(Cl)c-3oc3c(Cl)c(O)c(Cl)cc23)c1Cl
InChIKey: FXQDKKSSAKNWES-GOHNDENXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 5028.89
Compound (SMILES): C[C@@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: NHAQNKDEUQPSIX-DAENALEVSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.37, ALogP 2.12, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): O=C1OCC/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c21
InChIKey: OQJISNAMOFGWCW-TYNHOFOFSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.34, ALogP 1.73, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): C[C@H]1C/C=C/CCCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: LTIVVDGFTIHCRC-DTFZXUBESA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 302.37, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CCC(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIKey: LTVMOWZZAMDTOJ-PLDXLYPVSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 1.22, HBA 7, HBD 4, PSA 124.29, QED 0.41
Compound (SMILES): C[C@H]1CCC[C@@H](O)[C@@H](O)CCC(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIKey: PEBRFSCYRGJXAP-VQISRLSMSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.38, ALogP 1.44, HBA 7, HBD 4, PSA 124.29, QED 0.52
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CCC(O)Cc2cc(O)cc(O)c2C(=O)O1
InChIKey: PVWQJAQCTSWVCU-QPBIRSMWSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.38, ALogP 1.01, HBA 7, HBD 5, PSA 127.45, QED 0.35
Compound (SMILES): C[C@H]1CCC[C@@H](O)[C@@H](O)CCC(O)Cc2cc(O)cc(O)c2C(=O)O1
InChIKey: MVMRAQHPXCRRFB-KZQPRWOGSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.4, ALogP 1.23, HBA 7, HBD 5, PSA 127.45, QED 0.44
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CCC(=NO)Cc2cc(O)cc(O)c2C(=O)O1
InChIKey: AQIHADOWQLMUNV-AYDDGQIGSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.38, ALogP 1.48, HBA 8, HBD 5, PSA 139.81, QED 0.2
Compound (SMILES): C[C@H]1CCC[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: BDYVVSINDMFZGR-NRMVKKSMSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 336.38, ALogP 2.34, HBA 6, HBD 4, PSA 107.22, QED 0.54
Compound (SMILES): C[C@H]1CCC[C@@H](O)[C@@H](O)CCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: UQKOGZRPLCDZQZ-TUKIKUTGSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.4, ALogP 2.26, HBA 6, HBD 4, PSA 107.22, QED 0.54
Compound (SMILES): C[C@H]1C/C=C/[C@H]2OC(C)(C)O[C@H]2CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: RATBTQWBKSYHAA-KBNFMYKHSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.43, ALogP 3.92, HBA 6, HBD 2, PSA 85.22, QED 0.53
Compound (SMILES): COc1cc2c(c(OC)c1)C(=O)O[C@@H](C)C/C=C/[C@@H](O)[C@@H](O)CC/C=C/2
InChIKey: RARIQBVDTKXPRY-LBFSRXLXSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.42, ALogP 2.72, HBA 6, HBD 2, PSA 85.22, QED 0.62
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CC[C@H](O)[C@H](O)/C=C/C[C@H](C)OC2=O
InChIKey: HZGOYSKUPKXELQ-WKJOWDJDSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.42, HBA 6, HBD 3, PSA 96.22, QED 0.53
Compound (SMILES): COc1cc(O)cc2c1C(=O)O[C@@H](C)C/C=C/[C@@H](O)[C@@H](O)CC/C=C/2
InChIKey: DHJLJFUHCPWDSW-WKJOWDJDSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.42, HBA 6, HBD 3, PSA 96.22, QED 0.53
Compound (SMILES): COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC[C@@H](O)[C@@H](O)CC/C=C/2
InChIKey: SGAPQINNJDWPIZ-WWUCXIMOSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 2.65, HBA 6, HBD 3, PSA 96.22, QED 0.67
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4C5CC6CC(C5)CC4C6)c3n2)cc1C(N)=O
InChIKey: CCMSKNPVKGYHGE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.48, ALogP 3, HBA 7, HBD 2, PSA 103.65, QED 0.71
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@H]4CC[C@H]5CCC[C@H]54)c3n2)cc1C(N)=O
InChIKey: XEXXLSSPQTWUID-DFBGVHRSSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.44, ALogP 2.76, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1C(N)=O
InChIKey: WFRNKIOQSRRDQF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.43, ALogP 2.9, HBA 7, HBD 2, PSA 103.65, QED 0.7
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCC5(CC4)CC5)c3n2)cc1C(N)=O
InChIKey: DINLHKGZVRGQQO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.44, ALogP 2.9, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCC(C)(C)CC4)c3n2)cc1C(N)=O
InChIKey: NKRSLISCOPHPJT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.46, ALogP 3.15, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(N)=O
InChIKey: MSGWNYXBVMCUNQ-DDFAGTSDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.39, ALogP 1.98, HBA 7, HBD 2, PSA 103.65, QED 0.76
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4CC[C@H]5CCC[C@H]54)c3n2)cc1C(N)=O
InChIKey: XEXXLSSPQTWUID-KCPJHIHWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.44, ALogP 2.76, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: ZZFGCFQOWNBGHP-QXGSTGNESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.56, ALogP 2.57, HBA 8, HBD 1, PSA 101.18, QED 0.63
Compound (SMILES): CNC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: AKBNORYPCWJWFZ-QXGSTGNESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.55, ALogP 2.7, HBA 8, HBD 2, PSA 92.9, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: KLZCFIRMAFXIKI-ZXFNITATSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.51, ALogP 3.5, HBA 7, HBD 1, PSA 80.87, QED 0.72
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCCC1
InChIKey: YQEBSIBQRPFUBN-XOIINTDNSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.48, ALogP 3.12, HBA 7, HBD 1, PSA 80.87, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: KZDYTAXBOFTVGN-RMHZUWNSSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.5, ALogP 1.97, HBA 8, HBD 2, PSA 123.96, QED 0.63
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CO
InChIKey: SYCRYYILCMOTOI-DACLVMHWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.51, ALogP 2.48, HBA 8, HBD 2, PSA 101.1, QED 0.66
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CN1CCCC1
InChIKey: QRDRCIWCMVIMHC-UDKICSLYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.61, ALogP 3.58, HBA 8, HBD 1, PSA 84.11, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: CPGPEVNIOCXOPN-QXGSTGNESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.53, ALogP 3.13, HBA 8, HBD 1, PSA 90.1, QED 0.64
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CN1CCOCC1
InChIKey: MBKBRIBQHFBRHO-UDKICSLYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.61, ALogP 2.82, HBA 9, HBD 1, PSA 93.34, QED 0.57
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CO
InChIKey: SYCRYYILCMOTOI-LTCOOKNTSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.51, ALogP 2.48, HBA 8, HBD 2, PSA 101.1, QED 0.66
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: CPGPEVNIOCXOPN-WTLGNFPFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.53, ALogP 3.13, HBA 8, HBD 1, PSA 90.1, QED 0.64
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CN1CCOCC1
InChIKey: MBKBRIBQHFBRHO-GMQQQROESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 490.61, ALogP 2.82, HBA 9, HBD 1, PSA 93.34, QED 0.57
Compound (SMILES): CC1=NN(C(=O)CN2CCC(O)CC2)C(c2ccccc2O)C1
InChIKey: NZXPDOPOHFINLG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 317.39, ALogP 1.5, HBA 5, HBD 2, PSA 76.37, QED 0.89
Compound (SMILES): CC1=NN(C(=O)CN2CCC(C)CC2)C(c2ccccc2O)C1
InChIKey: CDWKNMUWYXGYDD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 315.42, ALogP 2.77, HBA 4, HBD 1, PSA 56.14, QED 0.93
Compound (SMILES): CC1=NN(C(=O)CN2CCC(C(F)(F)F)CC2)C(c2ccccc2O)C1
InChIKey: LHNLQHNBYRWMFE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.39, ALogP 3.32, HBA 4, HBD 1, PSA 56.14, QED 0.89
Compound (SMILES): CC1=NN(C(=O)CN2CCCCC2[N+](=O)[O-])C(c2ccccc2O)C1
InChIKey: SUYDDRDKWNINSK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 42120 nM (pChEMBL 4.380000114440918)
Descriptors: MW 346.39, ALogP 2.13, HBA 6, HBD 1, PSA 99.28, QED 0.66
Compound (SMILES): CC1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)CC1
InChIKey: WBWFMIWOIZJZFM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.52, ALogP 4.2, HBA 5, HBD 0, PSA 66.12, QED 0.58
Compound (SMILES): O=C(CN1CCC(Br)CC1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: VJEPHVLSTZWVKF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 494.39, ALogP 4.33, HBA 5, HBD 0, PSA 66.12, QED 0.4
Compound (SMILES): CC[C@H]1[C@H](CCc2ccc(-c3cccc(C(F)(F)F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: UVOKOSOWWMCGFC-FYRYCRAESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 445.52, ALogP 6.56, HBA 3, HBD 0, PSA 39.19, QED 0.49
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: QAVYCZSGDXDSBS-CTEHMNNRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.51, ALogP 6.64, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: PNANYOZXILVVCJ-YJEKUMCOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 375.51, ALogP 5.62, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3F)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: VVQVSVPNMCINNQ-AUIGWNKOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.5, ALogP 5.76, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: HIUFEGQBHJWWIG-CTEHMNNRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.5, ALogP 5.76, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3Cl)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: RMCFJOVRINBNGZ-AUIGWNKOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.96, ALogP 6.28, HBA 3, HBD 0, PSA 39.19, QED 0.56
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(Cl)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: HRVDHHRXEWCDQX-CTEHMNNRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.96, ALogP 6.28, HBA 3, HBD 0, PSA 39.19, QED 0.56
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: KQZULMFBKAKJEO-WCASJYPHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.54, ALogP 5.93, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(C)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: LVDFAHKZJSYQQV-LPEXBXCHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 389.54, ALogP 5.93, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(C#N)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: UKWRRTFFJMTUIX-RLKLDDTBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 400.52, ALogP 5.49, HBA 4, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(Cl)c3Cl)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: BMBFQWUBOPAWJH-VMYNNPPISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.4, ALogP 6.93, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cc(Cl)ccc3Cl)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIKey: VSDFUEQXHLRUSH-BVLLJDPSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 444.4, ALogP 6.93, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: UANURUBKTIWZMW-ZIEQLJQBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 409.5, ALogP 4.88, HBA 4, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: OBSDXFPAKNXVTO-XTBQFBGLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 391.51, ALogP 4.74, HBA 4, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: ANMPHNUOGAIMAF-HVFJJDCMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 405.54, ALogP 5.05, HBA 4, HBD 1, PSA 59.42, QED 0.72
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(C)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: AJEAEIBHWRWPPJ-DCKFHVCFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.54, ALogP 5.05, HBA 4, HBD 1, PSA 59.42, QED 0.72
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(C#N)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: VKCORBPZBFZPHZ-IHGDZHODSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.52, ALogP 4.61, HBA 5, HBD 1, PSA 83.21, QED 0.74
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3OC)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: CXZCFSSIBSECQS-YZQIAMBWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 421.54, ALogP 4.75, HBA 5, HBD 1, PSA 68.65, QED 0.71
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(OC)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: WYUXRQNERZWVHL-OTEZPCOJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.54, ALogP 4.75, HBA 5, HBD 1, PSA 68.65, QED 0.71
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccc(OC)cc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: XQTBWFMFMHTSGL-CXIYPPIKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.54, ALogP 4.75, HBA 5, HBD 1, PSA 68.65, QED 0.71
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3cccnc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: DXZAMRAYLVPTNH-XUQLDKFXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 392.5, ALogP 4.13, HBA 5, HBD 1, PSA 72.31, QED 0.79
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccsc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: WZFWKIWSQRVKGZ-DKYCFHHISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 397.54, ALogP 4.8, HBA 5, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccoc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: PCFQUZGCPGWVBP-DKYCFHHISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 381.47, ALogP 4.33, HBA 5, HBD 1, PSA 72.56, QED 0.8
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(N3CCCC3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIKey: IAEXHPPGWDBMEX-YSDUGKDJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 after 1 hr by TopCount scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 384.52, ALogP 3.67, HBA 5, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QXPNJMHRUZCEAP-UXBSLASESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by TR-FRET based LanthaScreen assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.39, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12.Cl
InChIKey: WXJMSVGWWYAGRR-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in DHB-11 CHO cells assessed as cAMP accumulation after 20 mins by scintillation proximity assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 524.62, ALogP 4.96, HBA 6, HBD 4, PSA 122.49, QED 0.19
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12.O=C(O)CCC(=O)O
InChIKey: VETOWAAOXIOBAQ-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]Iodocyanopindolol from human adrenergic beta1 receptor expressed in insect sf9 cells by scintillation counting
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 524.62, ALogP 4.96, HBA 6, HBD 4, PSA 122.49, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C1)C(=O)O
InChIKey: PLIAGBFGSWWMDH-CWYJJERCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 9.57 nM (pChEMBL 8.020000457763672)
Descriptors: MW 3122.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C1)C(=O)O
InChIKey: SAKKOOBNDYQRTC-IMTNQCTCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 3025.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(=O)O
InChIKey: GOSCGOWKOMJBES-AXGRBTNASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 2036.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC1=O
InChIKey: QSGNCKCWJSWXFU-XZAMJADMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 2782.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC1=O
InChIKey: ILGNSCRKOXJWQI-IYNOOLQUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 2938.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(=O)O
InChIKey: OAAQVWVAXKULPU-XOXOHXBYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 62.02 nM (pChEMBL 7.210000038146973)
Descriptors: MW 2620.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(=O)O
InChIKey: SCICXQGMYAOHBI-YZMPCICVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 2783.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(=O)O
InChIKey: QWLXIDZEYSYFHQ-IYNOOLQUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 21.67 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2939.57