lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OC)=CC(C)(C)N2
InChIKey: UKWDXTKCAKQGJP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 323.44, ALogP 4.98, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): C/C=C/COC(C)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: JFEUWHWUEKXKKU-VOTSOKGWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 363.5, ALogP 5.93, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cccc(C(=O)Nc3cc(C)cc(C)c3)n2)c1
InChIKey: NRZNZFSOXBCGDQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.46, ALogP 4.82, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCC=C(C)C)=CC(C)(C)N2
InChIKey: DQALECYZLFPXOQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.53, ALogP 6.32, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): CC/C=C/COC(C)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: BNKAEHGIVAYNSJ-JXMROGBWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 377.53, ALogP 6.32, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OC/C=C/c1ccccc1)=CC(C)(C)N2
InChIKey: XLEGIUMNLZUICH-JLHYYAGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 425.57, ALogP 7.07, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCCc1ccccc1)=CC(C)(C)N2
InChIKey: LQSQZDKLBRTUSD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.59, ALogP 6.99, HBA 3, HBD 1, PSA 30.49, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1ccccc1)=CC(C)(C)N2
InChIKey: PPWNORQDTLXCGH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 413.56, ALogP 6.6, HBA 3, HBD 1, PSA 30.49, QED 0.47
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1ccccc1Cl)=CC(C)(C)N2
InChIKey: LEVDGZJDDWYGIQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.01, ALogP 7.25, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1cccc(Cl)c1)=CC(C)(C)N2
InChIKey: QRCFBGIHXCXGIS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 448.01, ALogP 7.25, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1ccc(Cl)cc1)=CC(C)(C)N2
InChIKey: XYBAXMXTSMKKKQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 448.01, ALogP 7.25, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cccc(C(=O)Nc3cc(C)cc(C)c3)c2)c1
InChIKey: ZNMCNLLDEZARFB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.47, ALogP 5.42, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCC1CCCCC1)=CC(C)(C)N2
InChIKey: ZWZZCNSUUOQZFI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.61, ALogP 7.33, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: SSAMEZHVGWGDGH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): COc1ccc(F)cc1-c1ccc2c(c1)C(C(C)OCCc1ccccc1)=CC(C)(C)N2
InChIKey: IRNANWRMLGUTHL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 431.55, ALogP 6.74, HBA 3, HBD 1, PSA 30.49, QED 0.45
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: MZMYJUORJONGQJ-DNTJNYDQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.56, ALogP 5.71, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: KSRDSJBCRMDPJU-REZTVBANSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.5, ALogP 5.57, HBA 2, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: SPQPODPZFDOOOD-REZTVBANSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.94, ALogP 5.21, HBA 2, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: XNJIFOSYEDGRKU-REZTVBANSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 425.5, ALogP 5.45, HBA 3, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2CCN(C/C3=C/CCCCCC3)CC2)c1
InChIKey: AKAXDXMSNRGJRD-UFWORHAWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.54, ALogP 4.76, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CO[C@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@H]7OC(C)(C)[C@@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C
InChIKey: WTIJXIZOODAMJT-IYKSDEDASA-N
Target: Heat shock protein HSP 90 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11500
Assay: Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1110.09
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: MFLVFGPYDWXLES-OMCISZLKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.49, ALogP 6.59, HBA 2, HBD 2, PSA 44.37, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: SBZJQHANYRDHRT-OMCISZLKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 427.49, ALogP 5.71, HBA 2, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: MWEGETXRJZIQJZ-OMCISZLKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.39, ALogP 5.86, HBA 2, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: XAEAVYKECCXTFL-LSFURLLWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 433.6, ALogP 6.35, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NC2CCN(C/C3=C/CCCCCC3)CC2)cc1
InChIKey: KFQYLSALERXAQP-AWQFTUOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 397.61, ALogP 5.85, HBA 2, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: JSLPXZSYKVYCES-GIDUJCDVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.38, ALogP 5.25, HBA 3, HBD 2, PSA 57.26, QED 0.67
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC2CCN(C/C3=C/CCCCCC3)CC2)c1
InChIKey: RXRCNBDAXTXFBE-QGMBQPNBSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 399.54, ALogP 4.34, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)s1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: XYILJCFIFJAYMS-AWQFTUOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 423.63, ALogP 6.28, HBA 3, HBD 2, PSA 44.37, QED 0.56
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCc2c(cnn2-c2ccc(F)cc2Cl)C1
InChIKey: FKNKJXZKATYROQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 391.78, ALogP 4.14, HBA 3, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCc2c(cnn2-c2ccccc2Cl)C1
InChIKey: MFSHRWLMDYVTHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.79, ALogP 4, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=C(c1c(Cl)cccc1Cl)N1CCc2c(cnn2-c2ccccc2Cl)C1
InChIKey: KCUJEPGRPQNWMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 406.7, ALogP 5.03, HBA 3, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCc2c(cnn2-c2ccccc2Cl)C1
InChIKey: CIUZKHSQQCSROO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.85, ALogP 4.21, HBA 3, HBD 1, PSA 53.92, QED 0.57
Compound (SMILES): O=C(c1c[nH]c2ccccc12)N1CCc2c(cnn2-c2ccccc2Cl)C1
InChIKey: BTNONRCOLZMDGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.85, ALogP 4.21, HBA 3, HBD 1, PSA 53.92, QED 0.57
Compound (SMILES): Cn1cc(C(=O)N2CCc3c(cnn3-c3ccccc3Cl)C2)c2ccccc21
InChIKey: YRLWDTCWICUALG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.87, ALogP 4.22, HBA 4, HBD 0, PSA 43.06, QED 0.51
Compound (SMILES): O=C(c1cccc2[nH]ccc12)N1CCc2c(cnn2-c2ccccc2Cl)C1
InChIKey: ITYISUFNKIWWCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.85, ALogP 4.21, HBA 3, HBD 1, PSA 53.92, QED 0.57
Compound (SMILES): O=C(c1ccc2cc[nH]c2c1)N1CCc2c(cnn2-c2ccccc2Cl)C1
InChIKey: ZMIQUNOONZJLAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.85, ALogP 4.21, HBA 3, HBD 1, PSA 53.92, QED 0.57
Compound (SMILES): Cn1ccc2cc(C(=O)N3CCc4c(cnn4-c4ccccc4Cl)C3)ccc21
InChIKey: WIFUHULJKFTEQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.87, ALogP 4.22, HBA 4, HBD 0, PSA 43.06, QED 0.51
Compound (SMILES): Cn1ccc2cc(C(=O)N3CCc4c(cnn4-c4ccccc4Cl)C3)c(Cl)cc21
InChIKey: MTRRXHCNCOLGNN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.32, ALogP 4.87, HBA 4, HBD 0, PSA 43.06, QED 0.46
Compound (SMILES): CC(C)n1ccc2cc(C(=O)N3CCc4c(cnn4-c4ccccc4Cl)C3)ccc21
InChIKey: MHGQATFNYTUCCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.93, ALogP 5.26, HBA 4, HBD 0, PSA 43.06, QED 0.46
Compound (SMILES): COc1nc2[nH]ccc2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1
InChIKey: TXHYHAANWSNBCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 407.86, ALogP 3.61, HBA 5, HBD 1, PSA 76.04, QED 0.56
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCn2c(cnc2-c2ccc(F)cc2F)C1
InChIKey: FCELMTWOXUCPII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 375.33, ALogP 3.76, HBA 3, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCn2c(cnc2-c2ccc(F)cc2F)C1
InChIKey: RVIBUJJGRLTJHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 375.33, ALogP 3.76, HBA 3, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): COc1cc2c(ccn2C)cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1
InChIKey: GRNYFRKKOUYZOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.44, ALogP 3.98, HBA 5, HBD 0, PSA 52.29, QED 0.5
Compound (SMILES): Cn1ccc2cc(C(=O)N3CCn4c(cnc4-c4ccc(F)cc4F)C3)c(Cl)cc21
InChIKey: MYMDNYITJKUCNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.85, ALogP 4.63, HBA 4, HBD 0, PSA 43.06, QED 0.47
Compound (SMILES): COc1nc2[nH]ccc2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1
InChIKey: YAJFMQKFTOEQMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 409.4, ALogP 3.37, HBA 5, HBD 1, PSA 76.04, QED 0.56
Compound (SMILES): COc1cc2c(cc1C(=O)N1CCn3c(cnc3-c3ccc(F)cc3F)C1)c(C(=O)C(=O)N(C)C)cn2C
InChIKey: FOBYNQHMVPKSGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 521.52, ALogP 3.26, HBA 7, HBD 0, PSA 89.67, QED 0.3
Compound (SMILES): CN(C)C(=O)C(=O)c1c[nH]c2cc(Cl)c(C(=O)N3CCn4c(cnc4-c4ccc(F)cc4F)C3)cc12
InChIKey: OUEOVJVEFYYEIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.92, ALogP 3.89, HBA 5, HBD 1, PSA 91.3, QED 0.33
Compound (SMILES): CN(C)C(=O)C(=O)c1cn(C)c2cc(Cl)c(C(=O)N3CCn4c(cnc4-c4ccc(F)cc4F)C3)cc12
InChIKey: KIYXKDQZRVAMQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.94, ALogP 3.9, HBA 6, HBD 0, PSA 80.44, QED 0.3
Compound (SMILES): COc1nc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1
InChIKey: VNRCMMDJSCIXCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 508.49, ALogP 2.64, HBA 7, HBD 1, PSA 113.42, QED 0.33
Compound (SMILES): COc1nc2[nH]cc(C(=O)C(=O)N3CCC(O)C3)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1
InChIKey: GRRHHDRNCLEFSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 550.52, ALogP 2.15, HBA 8, HBD 2, PSA 133.65, QED 0.29
Compound (SMILES): COc1nc2c(cc1C(=O)N1CCn3c(cnc3-c3ccc(F)cc3F)C1)c(C(=O)C(=O)N1CCC(O)C1)cn2C
InChIKey: SELMZUKMNJZIKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 564.55, ALogP 2.16, HBA 9, HBD 1, PSA 122.79, QED 0.29
Compound (SMILES): CC1(C)C2CC=C(CCN3CCC(NC(=O)Nc4ccc5ccccc5c4)CC3)C1C2
InChIKey: ZWEFOCKTWYGPJI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.6, ALogP 5.81, HBA 2, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)NC1CCN(CCc2ccccc2)CC1
InChIKey: KEKNEWNFYWUQAH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.5, ALogP 4.67, HBA 2, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)NC1CCN(CCCc2ccccc2)CC1
InChIKey: XBLJMIQEBULHLS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.53, ALogP 5.06, HBA 2, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4ccccc4)CC3)[C@@H]1C2
InChIKey: RFWUZOGUYXWHNY-PXNSSMCTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.51, ALogP 4.26, HBA 2, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)[C@@H]1C2
InChIKey: YBMDKMCHOKBOLB-YWZLYKJASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 489.5, ALogP 6.3, HBA 2, HBD 2, PSA 44.37, QED 0.39
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1
InChIKey: KOOUXPFGIZMGSI-UGKGYDQZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 395.55, ALogP 4.47, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): COc1nc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1
InChIKey: DXBOGSHGTMPNRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.95, ALogP 2.88, HBA 7, HBD 1, PSA 113.42, QED 0.33
Compound (SMILES): CN(C)C(=O)C(=O)c1cn(C)c2cc(Cl)c(C(=O)N3CCc4c(cnn4-c4ccccc4Cl)C3)cc12
InChIKey: GGLVPRNAEJAPJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.41, ALogP 4.14, HBA 6, HBD 0, PSA 80.44, QED 0.3
Compound (SMILES): CN(C)C(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCc4c(cnn4-c4ccccc4Cl)C3)cc12
InChIKey: CTTUJGJIKMIXEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.94, ALogP 3.48, HBA 5, HBD 1, PSA 91.3, QED 0.36
Compound (SMILES): CN(C)C(=O)C(=O)c1cn(C)c2cc(Cl)c(C(=O)N3CCc4c(ncnc4-c4ccc(F)cc4F)C3)cc12
InChIKey: RYXYWAJJDZLEOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAP kinase
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 537.95, ALogP 4.04, HBA 6, HBD 0, PSA 88.4, QED 0.29
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(F)cc(F)c4)CC3)[C@@H]1C2
InChIKey: PSYQFAIYKNSFRR-YWZLYKJASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.49, ALogP 4.54, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)NC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1
InChIKey: GEFRHLMDDVXALD-UWJYYQICSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 383.54, ALogP 4.27, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cccc(OC(F)(F)F)c4)CC3)[C@@H]1C2
InChIKey: KSTPUYRHIGGZRH-JXFKEZNVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 437.51, ALogP 5.16, HBA 3, HBD 2, PSA 53.6, QED 0.63
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)[C@@H]1C2
InChIKey: MFPBGQALPRVWRX-JXFKEZNVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 437.51, ALogP 5.16, HBA 3, HBD 2, PSA 53.6, QED 0.63
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4ccc(-c5ccccc5)s4)CC3)[C@@H]1C2
InChIKey: FUVPKSJTVPFJAB-UNMCSNQZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 435.64, ALogP 5.99, HBA 3, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4ccc(-c5ccc(C(F)(F)F)cc5)s4)CC3)[C@@H]1C2
InChIKey: ZGEWBDMYBJHVOV-UNMCSNQZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 503.63, ALogP 7.01, HBA 3, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)NC3CCN(CC4=CC[C@H]5C[C@@H]4C5(C)C)CC3)s2)c1
InChIKey: MXVSXIFEPKIFKU-REWPJTCUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 465.66, ALogP 6, HBA 4, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4ccc(-c5ccccc5Cl)s4)CC3)[C@@H]1C2
InChIKey: DMQITEVZZIIBEU-RXVVDRJESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.08, ALogP 6.65, HBA 3, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cncc(Br)c4)CC3)[C@@H]1C2
InChIKey: LAXCBTSSOZXMRF-KXBFYZLASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.39, ALogP 4.42, HBA 3, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cncc(-c5cccs5)c4)CC3)[C@@H]1C2
InChIKey: CSKIRSQXSLFNLF-UGKGYDQZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.62, ALogP 5.39, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cncc(-c5ccsc5)c4)CC3)[C@@H]1C2
InChIKey: VVANDXIOQZSNSW-REWPJTCUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 436.62, ALogP 5.39, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cccc(OC5CCOC5)c4)CC3)[C@@H]1C2
InChIKey: CAVVRABXRIPBJE-IUFWLTQMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.6, ALogP 4.43, HBA 4, HBD 2, PSA 62.83, QED 0.64
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(F)cc(OC5CCOC5)c4)CC3)[C@@H]1C2
InChIKey: URWHAOALOBMNSF-HRKCMRQESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 457.59, ALogP 4.57, HBA 4, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cccc(OC5CCOCC5)c4)CC3)[C@@H]1C2
InChIKey: COPKTYBSUOGVHB-CPJSRVTESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.63, ALogP 4.82, HBA 4, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(C(F)(F)F)ccc4F)CC3)[C@@H]1C2
InChIKey: ZSRCUUFHASKDTD-YJBOKZPZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.5, ALogP 5.42, HBA 2, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)[C@@H]1C2
InChIKey: UUKPEFZKFTUGFE-YWZLYKJASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 assessed as reduction in CXCL11 induced calcium flux by [35S]GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.5, ALogP 5.42, HBA 2, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC3)[C@@H]1C2
InChIKey: ZOPCJOLPVIBKAS-YJBOKZPZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.5, ALogP 5.42, HBA 2, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1
InChIKey: RPCVSKRMGOKULT-RXVVDRJESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.55, ALogP 4.05, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+]3(C)CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)[C@@H]1C2.[I-]
InChIKey: NPCIIMZHUFBAON-SBRDXJMASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.53, ALogP 5.57, HBA 1, HBD 2, PSA 41.13, QED 0.35
Compound (SMILES): O=C(N[C@H](CO)C(=O)O)OCc1ccccc1
InChIKey: GNIDSOFZAKMQAO-SECBINFHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP 0.36, HBA 4, HBD 3, PSA 95.86, QED 0.69
Compound (SMILES): CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(N)cc3)nc21
InChIKey: QGWIDDFMQKVQGH-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 421.48, ALogP 3.05, HBA 6, HBD 2, PSA 98.7, QED 0.45
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIKey: UBQCWSGRNIOFFC-NSHDSACASA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Binding affinity to prolidase (unknown origin) assessed as inhibition constant
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 233.27, ALogP 1.3, HBA 2, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(=O)C(F)(F)F)cc3)nc21
InChIKey: YVUJVJWNLCQLRT-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 517.48, ALogP 3.97, HBA 6, HBD 2, PSA 101.78, QED 0.35
Compound (SMILES): O=C1CC[C@@H](C(=O)O)N1
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3NC(C)=O)nc21
InChIKey: NXHKENUHHIJEIH-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 520.57, ALogP 3.38, HBA 7, HBD 3, PSA 130.88, QED 0.31
Compound (SMILES): CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(N)cc3N)nc21
InChIKey: FKUYCXBARGTARC-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 436.49, ALogP 2.63, HBA 7, HBD 3, PSA 124.72, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: LIIPHVVAEWIILY-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.5, ALogP 3.03, HBA 6, HBD 2, PSA 101.78, QED 0.44
Compound (SMILES): Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: NHBUMXARQDSAQM-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 419.46, ALogP 2.66, HBA 6, HBD 2, PSA 98.7, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1)C(F)(F)F
InChIKey: NVJPVJJNHGCISJ-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 515.47, ALogP 3.58, HBA 6, HBD 2, PSA 101.78, QED 0.37
Compound (SMILES): CN(C)CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: NLMVBZLCHSSXSZ-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 504.57, ALogP 2.57, HBA 7, HBD 2, PSA 105.02, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: YIGGBMFXFCRJFU-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.55, ALogP 2.45, HBA 7, HBD 2, PSA 118.85, QED 0.39
Compound (SMILES): CSc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: MTXQTFPRTGFPKR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.67, ALogP 7.71, HBA 4, HBD 1, PSA 52.9, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: IPSRYFKCYICWES-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 526.59, ALogP 2.29, HBA 7, HBD 2, PSA 122.09, QED 0.35
Compound (SMILES): COc1ccc(Sc2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: DLXPFXIVZQNFHJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.76, ALogP 9.14, HBA 5, HBD 1, PSA 62.13, QED 0.26
Compound (SMILES): CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3)nc21
InChIKey: OWJCXBGUTOMZTE-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 565.63, ALogP 3, HBA 9, HBD 2, PSA 136.67, QED 0.27
Compound (SMILES): CN1c2ccc(Sc3ccc(OC(F)(F)F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RFSIKHPICUTFEY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 630.73, ALogP 10.03, HBA 5, HBD 1, PSA 62.13, QED 0.24
Compound (SMILES): CN1c2ccc(SCc3ccc(Cl)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RYXITAYATKODHN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 595.21, ALogP 9.93, HBA 4, HBD 1, PSA 52.9, QED 0.23
Compound (SMILES): COc1ccc(CSc2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: OJAQFZKCUYDNCF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 590.79, ALogP 9.29, HBA 5, HBD 1, PSA 62.13, QED 0.23
Compound (SMILES): CN1c2ccc(S(C)(=O)=O)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: GYTBJRHTFYNUPD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 516.66, ALogP 6.39, HBA 5, HBD 1, PSA 87.04, QED 0.44
Compound (SMILES): CCCS(=O)(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: UDQVHMUSJBKVKW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 544.72, ALogP 7.17, HBA 5, HBD 1, PSA 87.04, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: IROQZHATCUDQPB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 608.76, ALogP 7.83, HBA 6, HBD 1, PSA 96.27, QED 0.25
Compound (SMILES): CN1c2ccc(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: GPLNDTLLVAWJSL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 662.73, ALogP 8.72, HBA 6, HBD 1, PSA 96.27, QED 0.23
Compound (SMILES): CN1c2ccc(S(=O)(=O)Cc3ccc(Cl)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: GQCFHAUOBGCFEL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 627.21, ALogP 8.61, HBA 5, HBD 1, PSA 87.04, QED 0.24
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(CS(=O)(=O)c2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: JGRVEJNVSVJOBD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 622.79, ALogP 7.97, HBA 6, HBD 1, PSA 96.27, QED 0.23
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: BNDKLEVYJAZLIZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 531.68, ALogP 5.89, HBA 5, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): CN1c2ccc(S(=O)(=O)N(C)C)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RGAPSDJNOLZHON-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 545.71, ALogP 6.23, HBA 5, HBD 1, PSA 90.28, QED 0.42
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: DGXKKIIOHSKWHR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 573.76, ALogP 7.06, HBA 5, HBD 2, PSA 99.07, QED 0.29
Compound (SMILES): c1cncc(N2CC3CCC2CN3)c1
InChIKey: IKJZJZXKGKENDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CN1c2ccc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZKSXGJLCMGEXQK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 677.75, ALogP 8.68, HBA 6, HBD 2, PSA 108.3, QED 0.21
Compound (SMILES): c1cncc(N2CC3CNC(C3)C2)c1
InChIKey: XVIQZJBHPINOMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.04677 nM (pChEMBL 10.329999923706055)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNCC2C3)c1
InChIKey: ZLHFGGWPDZHAJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCC3CC2CN3)cn1
InChIKey: JYFFKBVSSSXOBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CN1c2ccc(S(=O)(=O)N3CCCC3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RQYSBFJCHLNCGW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 571.74, ALogP 6.77, HBA 5, HBD 1, PSA 90.28, QED 0.37
Compound (SMILES): Clc1ccc(N2CC3CC2CCN3)cn1
InChIKey: KFMJQCWVEWEXSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1ccc(N2CC3CC2CN3)nc1
InChIKey: SXPJIQKJNBPVON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): CN1c2ccc(S(=O)(=O)N3CCOCC3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: AXLZJABQGNPSHJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 587.74, ALogP 6.01, HBA 6, HBD 1, PSA 99.51, QED 0.4
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68