lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Sc3ccccc3)cc2)nc2ccc(F)cc12
InChIKey: MWEKZPDYVHNQAK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.42, ALogP 5.6, HBA 4, HBD 2, PSA 70.42, QED 0.47
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2ccc(Br)cc12
InChIKey: QBBWBKLCVRPOEI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.61, ALogP 4.72, HBA 3, HBD 2, PSA 70.42, QED 0.68
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4F)cn3)[C@H]12
InChIKey: OGRRJDUWYPGXDZ-UFQKVUOLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 421.51, ALogP 4.88, HBA 4, HBD 1, PSA 59.42, QED 0.72
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](/C=C/c3ccc(-c4ccc(F)cc4)cn3)[C@H]12
InChIKey: GAKYUXSGSASOMV-FPBUVAPXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 421.51, ALogP 4.88, HBA 4, HBD 1, PSA 59.42, QED 0.72
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2ccc(F)cc12
InChIKey: OIHZACRXWGJTAC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.7, ALogP 4.1, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(Cl)c4)cn3)[C@H]12
InChIKey: QPIJOYAYKONXJD-ZYLBBPIUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.97, ALogP 5.39, HBA 4, HBD 1, PSA 59.42, QED 0.65
Compound (SMILES): Cc1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4CC[C@@H](O)C[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)c1
InChIKey: BXKJXBVYRJWKOJ-XDSVWOTKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 417.55, ALogP 5.05, HBA 4, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): CCOC(=O)C(=CNc1ccc2sc3ccccc3c2c1)C(=O)OCC
InChIKey: CRRPBVYHMALQSC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.44, ALogP 4.48, HBA 6, HBD 1, PSA 64.63, QED 0.3
Compound (SMILES): CCOC(=O)/C(C#N)=C\Nc1ccc2c(c1)c1ccccc1n2CC
InChIKey: DGFZZKPJMPISQU-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.39, ALogP 4.2, HBA 5, HBD 1, PSA 67.05, QED 0.43
Compound (SMILES): Cc1ccccc1-c1ccc(/C=C/[C@H]2[C@@H]3CC[C@@H](O)C[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIKey: JNCSTKPNBWVWMX-VRMJDYDTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 417.55, ALogP 5.05, HBA 4, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(/C=C/[C@H]3[C@@H]4CC[C@@H](O)C[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)cc1
InChIKey: ZRGHVFVJKHYXGH-MGSGICJCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 417.55, ALogP 5.05, HBA 4, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): CCOC(=O)C(=CNc1ccc2[nH]cnc2c1)C(=O)OCC
InChIKey: FIYSOMWNDPRJNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: Ki = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.32, ALogP 1.98, HBA 6, HBD 2, PSA 93.31, QED 0.37
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)O)c2c1
InChIKey: QCQPLDSTABRHBX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 329.74, ALogP 3.97, HBA 4, HBD 2, PSA 79.65, QED 0.76
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cc(Cl)ccc4Cl)cn3)[C@H]12
InChIKey: WDFOUPJHFKUMCX-CAQLRORISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.41, ALogP 6.04, HBA 4, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-]
InChIKey: NKIJNFMSYDSAJK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 325.15, ALogP 4.46, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIKey: VMEGFMNVSYVVOM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.45, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(Cl)c4Cl)cn3)[C@H]12
InChIKey: CALHAOYKYUXRJO-DLZYVLAFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 472.41, ALogP 6.04, HBA 4, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): CCOC(=O)C(=CNc1ccc2[nH]ncc2c1)C(=O)OCC
InChIKey: GKXNONPLTPYLCW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: IC50 = 27780 nM (pChEMBL 4.559999942779541)
Descriptors: MW 303.32, ALogP 1.98, HBA 6, HBD 2, PSA 93.31, QED 0.37
Compound (SMILES): CCOC(=O)C(=CNc1ccc(C)cc1)C(=O)OCC
InChIKey: TVEBMBQJMJKSKC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.32, ALogP 2.42, HBA 5, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): CCOC(=O)C(=CNc1ccccc1C)C(=O)OCC
InChIKey: ZRZMZJLFPGQKKY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: Ki = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.32, ALogP 2.42, HBA 5, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CC(F)(F)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: PXHHHMFTVFMECG-RRVPNGAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.49, ALogP 6.15, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): Nc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: CVBNOCSXPYEOFM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.37, ALogP 4.99, HBA 3, HBD 2, PSA 76.21, QED 0.54
Compound (SMILES): CCOC(=O)/C(C#N)=C\Nc1cccc(-c2ccccc2)c1
InChIKey: RHZLPWXPGLGMLM-SSZFMOIBSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 292.34, ALogP 3.74, HBA 4, HBD 1, PSA 62.12, QED 0.52
Compound (SMILES): CCOC(=O)C(=CNc1cccc(-c2ccccc2)c1)C(=O)OCC
InChIKey: OIXUYKLSAZTIDZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: IC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 339.39, ALogP 3.78, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)c1ccc2ccccc2c1
InChIKey: QDOYRUBXBHREAH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 340.22, ALogP 5.16, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@H]3[C@@H](CCC[C@@H]3O)[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: KAJYQUVFKMZXJZ-GKHUHNDBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.52, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): CCC(C)c1cccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc12
InChIKey: RURLXZQEUHZJRR-UHFFFAOYSA-N
Target: P-selectin glycoprotein ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14242
Assay: Inhibition of human recombinant P-selectin expressed in CHO cells by Biacore assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 355.82, ALogP 5.47, HBA 3, HBD 2, PSA 70.42, QED 0.65
Compound (SMILES): C[C@H](C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC[C@@H](F)C1
InChIKey: ZFNDDTOHDPHZON-CRGRXCIBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 310.41, ALogP 1.47, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): C[C@@H](C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC[C@@H](F)C1
InChIKey: ZFNDDTOHDPHZON-IXXSQMGDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 310.41, ALogP 1.47, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: FVAAQSUEOKFSPP-ZYLBBPIUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.52, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CC(F)(F)CC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4F)cn3)[C@H]12
InChIKey: ONZZMHHKHGNOGU-CEBWBDALSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.49, ALogP 6.15, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CC(F)(F)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(Cl)c4)cn3)[C@H]12
InChIKey: OEIIDMHWRGYSKC-RRVPNGAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.95, ALogP 6.66, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC(Oc2ccccc2F)C1
InChIKey: XNSQYEZFDGACIR-CXAITDPASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.48, ALogP 2.33, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCc2ccc3c(c2CC1)OCO3
InChIKey: BPEXEDGEGUHCBA-WDOFSTQFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.53, ALogP 2.26, HBA 5, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@H](O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: FVAAQSUEOKFSPP-YWDOHRMLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.52, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CC(F)(F)CC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4Cl)cn3)[C@H]12
InChIKey: FZXCVZWLXOEBFM-CEBWBDALSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.95, ALogP 6.66, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): C[C@@H](C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RSIROJJHJFVYIR-BXNVBKHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.52, ALogP 2.67, HBA 5, HBD 2, PSA 68.7, QED 0.74
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: RUXCZRQOVFNADG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 313.74, ALogP 4.27, HBA 3, HBD 2, PSA 70.42, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)O)c2c1
InChIKey: QHMJCDFQOVJTNL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.74, ALogP 4.27, HBA 3, HBD 2, PSA 70.42, QED 0.74
Compound (SMILES): Cc1cccc2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)O)c12
InChIKey: ALXKVDXMVFVRKE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 313.74, ALogP 4.27, HBA 3, HBD 2, PSA 70.42, QED 0.74
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@H]3[C@@H](CCC[C@H]3O)[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: KAJYQUVFKMZXJZ-KUOIMWIOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.52, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): O=C(O)c1c(O)c(Cc2csc3ccccc23)nc2c3c(ccc12)CCCC3
InChIKey: LOLVZKXKMSXPTN-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-Selectin by Biacore assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.48, ALogP 5.32, HBA 4, HBD 2, PSA 70.42, QED 0.5
Compound (SMILES): CC(C)n1c(=O)n(C)c(=O)c2c(C(=O)N(C)C)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: KDBRABNNYJQBSI-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 453.49, ALogP 3.65, HBA 6, HBD 0, PSA 64.31, QED 0.61
Compound (SMILES): CC(C)n1c(=O)n(C)c(=O)c2c(C(=O)N3CCS(=O)(=O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: LWUQARMOMBUJSG-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki > 190 nM (pChEMBL 6.7210001945495605)
Descriptors: MW 529.56, ALogP 2.78, HBA 8, HBD 0, PSA 98.45, QED 0.52
Compound (SMILES): CC(C)(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DLVMQSXQUZPAKP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Clc1ccc(C(CC2CCCC2)C2CCCCN2)cc1
InChIKey: IHBJHYKTBCSULK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 291.87, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C(CC2CCCCC2)C2CCCCN2)cc1
InChIKey: ZTZXXNVAKZPHBL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 305.89, ALogP 5.54, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CCC1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: FVIJIRCHSMDMJH-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 480.59, ALogP 2.7, HBA 9, HBD 1, PSA 94.16, QED 0.46
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@@H](O)[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21
InChIKey: QZXVZHLMQIJVHV-KDURUIRLSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 508.6, ALogP 1.73, HBA 9, HBD 2, PSA 117.66, QED 0.42
Compound (SMILES): COc1cccc(C(CC(C)C)C2CCCCN2)c1
InChIKey: ZBCBLJHLBKPDBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)CC(c1ccc(C(C)C)cc1)C1CCCCN1
InChIKey: OYPZJIHQZRPSNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 273.46, ALogP 5.08, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: IYNBYQDXVFMDGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 217.31, ALogP 2.5, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Oc3cccc4ccccc34)sc21
InChIKey: KGGUBHJOEDSZBC-QGZVFWFLSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 493.59, ALogP 3.57, HBA 8, HBD 1, PSA 93.77, QED 0.46
Compound (SMILES): CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: CMLJYPLKIKPWDF-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 16260 nM (pChEMBL 4.789999961853027)
Descriptors: MW 488.4, ALogP 2.91, HBA 9, HBD 0, PSA 91.36, QED 0.5
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DJLLHNLJLSEKHJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: BMRJUXFHOOHDBF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 223.75, ALogP 3.59, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3ccnc4ccccc34)sc21
InChIKey: FOUGTHXAKKBTGL-INIZCTEOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 494.57, ALogP 2.31, HBA 9, HBD 1, PSA 106.66, QED 0.46
Compound (SMILES): Clc1ccc(C(Cc2ccccc2)C2CCCCN2)cc1
InChIKey: SOCRIYWOGGANHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 299.85, ALogP 4.81, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Clc1ccc(C(CCc2ccccc2)C2CCCCN2)cc1
InChIKey: QUVNADBNAUIISW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 313.87, ALogP 5.2, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(CCCc2ccccc2)C2CCCCN2)cc1
InChIKey: FZAYBHQQLZFDLP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 327.9, ALogP 5.59, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: GOSZMIDOMHVHDD-AWEZNQCLSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 511.52, ALogP 2.78, HBA 8, HBD 1, PSA 93.77, QED 0.57
Compound (SMILES): CCC(CC)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ISSWMAXVWUPHQN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(C2CCCC2)C2CCCCN2)cc1
InChIKey: ZHNMSSREJSABQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 277.84, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)CC(c1cccc(Cl)c1)C1CCCCN1
InChIKey: BRQZSYKMAXVFLP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3c[nH]c4ncccc34)sc21
InChIKey: HMICMRQBKBXVSC-AWEZNQCLSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 483.55, ALogP 1.63, HBA 9, HBD 2, PSA 122.45, QED 0.44
Compound (SMILES): CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: RBMGZPYCDQPSLS-AWEZNQCLSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 512.59, ALogP 1.61, HBA 11, HBD 2, PSA 123.62, QED 0.4
Compound (SMILES): CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: CJUVIUZOUUBMJB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 237.77, ALogP 3.98, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: OICPVJMMZDEJMO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 251.8, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: SSUIQPFKMQJHGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 251.8, ALogP 4.22, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ZYPXTTXHMBCKFT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 265.83, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccc(F)cc34)sc21
InChIKey: OZYYOJGDGOAPBJ-QGZVFWFLSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 510.59, ALogP 2.9, HBA 8, HBD 1, PSA 97.43, QED 0.45
Compound (SMILES): Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: ISIVOJWVBJIOFM-ZDUSSCGKSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of radioactive lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.54, ALogP 1.1, HBA 9, HBD 2, PSA 122.45, QED 0.59
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: MXBQNIQYUCTYND-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 300.27, ALogP 5.27, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1C
InChIKey: FRKGVKAPAMAQSO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 314.3, ALogP 5.61, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc(C(CC(C)C)C2CCCCN2)cc1
InChIKey: HWQHDSKQNMHWMT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: JUKMAYKVHWKRKY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: USGRALLMTYXJMV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 286.25, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: CCEQAXVCJWOVQY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 300.27, ALogP 5.41, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: UWHKVOABKKOHHU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: PAZWPXLTYQROKI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 279.86, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: XANSRGJYZPYJFY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YASYVKCWJGCXLS-FKWFRFQNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC1=O
InChIKey: SSVKJORMBVSSPN-SZOBAZRNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 637.75, ALogP -2, HBA 7, HBD 11, PSA 269.3, QED 0.08
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: KSQLRHSLMODJAS-OQVMAISDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 644.73, ALogP -0.32, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QQWQYHBNRPWHMR-OQVMAISDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 644.73, ALogP -0.32, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VYIHOVLWJMQDKM-UDTPNQRGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 603.68, ALogP -3.45, HBA 8, HBD 12, PSA 289.53, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: YASYVKCWJGCXLS-AUAHOFGGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): C[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC1=O
InChIKey: SSVKJORMBVSSPN-DZWOVHDNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 637.75, ALogP -2, HBA 7, HBD 11, PSA 269.3, QED 0.08
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: KSQLRHSLMODJAS-ABXDHCHGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 644.73, ALogP -0.32, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: QQWQYHBNRPWHMR-QFVISEIPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 644.73, ALogP -0.32, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VYIHOVLWJMQDKM-WQANXHIZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 603.68, ALogP -3.45, HBA 8, HBD 12, PSA 289.53, QED 0.07
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: VWZBFEAQYFTPKH-JTIXJMNMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 743.87, ALogP -0.69, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: VWZBFEAQYFTPKH-CSHHCLTFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 743.87, ALogP -0.69, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZEZHSLWWPOEWOT-NRQMHRBESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZEZHSLWWPOEWOT-WTOCPUKLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OGLLNRFCXLYAMK-AGGIAQGOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 783.93, ALogP 0.19, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OGLLNRFCXLYAMK-IJLINHMISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 783.93, ALogP 0.19, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LMVXXKJNXQKPHR-ZXYZSCNASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 743.87, ALogP -0.68, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: VWZBFEAQYFTPKH-DXQNDIIUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 743.87, ALogP -0.69, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: VWZBFEAQYFTPKH-UIMYGGOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 743.87, ALogP -0.69, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: ZEZHSLWWPOEWOT-YTSIGKGGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: ZEZHSLWWPOEWOT-KVUXJRKHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: OGLLNRFCXLYAMK-AUURQCAXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 783.93, ALogP 0.19, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: OGLLNRFCXLYAMK-RGPGAZMKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 783.93, ALogP 0.19, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: LMVXXKJNXQKPHR-KJHMZRPRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 743.87, ALogP -0.68, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1
InChIKey: KKHZUKILPGNUFR-GCXHJFECSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: ACYXHFQQOQRMGX-XJYHXZFBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: UYLRGPNGYHIOPK-XJYHXZFBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CN1C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc1ccc2ccccc2c1
InChIKey: XUKFERKCRCTLBJ-ZXYZSCNASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DUPFTLXKUNVZDO-MVJPYGJCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 617.71, ALogP -3.11, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1
InChIKey: KKHZUKILPGNUFR-RRGQHJHPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CCCNC(=N)N
InChIKey: ACYXHFQQOQRMGX-RRGQHJHPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: UYLRGPNGYHIOPK-XAZDILKDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CN1C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc1ccc2ccccc2c1
InChIKey: XUKFERKCRCTLBJ-ATIZSFMBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C1=O
InChIKey: RVFLZIGZHRQETC-RRGQHJHPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WIFQKCYURCBVNC-CVXDAYKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.41, ALogP -1.27, HBA 11, HBD 5, PSA 176.41, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DNDONDMNEQXUBC-HBGPKNEHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.38, ALogP -1.07, HBA 11, HBD 5, PSA 176.66, QED 0.31
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-YAMJKISESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1132.29