lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccc(C#Cc3cccnc3)nc2CCN1C1CCCCC1
InChIKey: BDVBSUQDXROFTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 15610 nM (pChEMBL 4.809999942779541)
Descriptors: MW 331.42, ALogP 3.21, HBA 3, HBD 0, PSA 46.09, QED 0.75
Compound (SMILES): Cc1cc(CO)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: UCKXLYWKXHQBLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.27, ALogP 5.61, HBA 3, HBD 2, PSA 62.47, QED 0.61
Compound (SMILES): Cc1cc(OCC(N)=O)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: JIOZHMIJMZYXOF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.29, ALogP 4.99, HBA 4, HBD 2, PSA 94.56, QED 0.57
Compound (SMILES): Cc1cc(C)c(N(C)C(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C)c1
InChIKey: LYHSXMMVIQSGGO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 388.29, ALogP 6.46, HBA 2, HBD 0, PSA 33.45, QED 0.52
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C)c1
InChIKey: ZDPYAZLKGWMMIY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.27, ALogP 6.43, HBA 2, HBD 1, PSA 42.24, QED 0.57
Compound (SMILES): COc1cc(C)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C)c1
InChIKey: WONAIFXUEKJXIO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.27, ALogP 6.13, HBA 3, HBD 1, PSA 51.47, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: JEYPFNBXIDDNSZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.24, ALogP 5.83, HBA 3, HBD 2, PSA 62.47, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C)c1
InChIKey: YOARMPBZYLARAO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 376.24, ALogP 5.82, HBA 3, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): COc1ccc(C)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1
InChIKey: WABRGVGIYCVLCP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 376.24, ALogP 5.82, HBA 3, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: JFLDHLNYZITLLD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.17, ALogP 5.78, HBA 2, HBD 1, PSA 42.24, QED 0.64
Compound (SMILES): Cc1cccc(CO)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: TXOKYEVPAAJOFT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 376.24, ALogP 5.31, HBA 3, HBD 2, PSA 62.47, QED 0.65
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: MXXYDKSSTRFQIF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 374.27, ALogP 6.38, HBA 2, HBD 1, PSA 42.24, QED 0.58
Compound (SMILES): CC(=O)NCc1cc(C)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C)c1
InChIKey: RXGMUZMWCOBBDK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 431.32, ALogP 5.76, HBA 3, HBD 2, PSA 71.34, QED 0.54
Compound (SMILES): Cc1cc(CN(C)C)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: ZVXCIXVUYFATOM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.34, ALogP 6.18, HBA 3, HBD 1, PSA 45.48, QED 0.54
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: XQVISYQCTFYGMZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 436.34, ALogP 7.79, HBA 2, HBD 1, PSA 42.24, QED 0.35
Compound (SMILES): Cc1cc(OCCO)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: MHYIZVPQCSHBHD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.29, ALogP 5.49, HBA 4, HBD 2, PSA 71.7, QED 0.55
Compound (SMILES): Cc1cccc(C)c1N(C)C(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: PEIDQLWRTNTHKP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 339.82, ALogP 5.49, HBA 2, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(-c2ccccc2)o1
InChIKey: WPLAHUDDFRTAPA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 291.35, ALogP 4.82, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COc1ccc(OC)c(-c2ccc(C(=O)N(C)c3c(C)cccc3C)o2)c1
InChIKey: JJUDNHMSXGLIAQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 365.43, ALogP 4.86, HBA 4, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(=O)Nc3c(C)cccc3C)o2)c1
InChIKey: FDAYNZPRBYZBIV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.4, ALogP 5.43, HBA 2, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(-c2ccsc2)o1
InChIKey: KYYZTQRVYLCUNP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 297.38, ALogP 4.88, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(-c2cccs2)o1
InChIKey: AFJMCYKWIVQVNW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 297.38, ALogP 4.88, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(-c2ccc(Cl)s2)o1
InChIKey: SBELFQIVOBJLFX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 331.82, ALogP 5.53, HBA 3, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): Cc1ccsc1-c1ccc(C(=O)Nc2c(C)cccc2C)o1
InChIKey: CMGSSJWKGPOZDK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 311.41, ALogP 5.19, HBA 3, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): Cc1cccc(C)c1N(C)C(=O)c1ccc(-c2ccco2)o1
InChIKey: GHZBMFOFPCDLLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.34, ALogP 4.43, HBA 3, HBD 0, PSA 46.59, QED 0.72
Compound (SMILES): Cc1ccsc1-c1ccc(C(=O)Nc2c(C)cc(O)cc2C)o1
InChIKey: YWCCBTJTYOFZIF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.41, ALogP 4.89, HBA 4, HBD 2, PSA 62.47, QED 0.67
Compound (SMILES): Cc1ccsc1-c1ccc(C(=O)Nc2c(C)cc(CO)cc2C)o1
InChIKey: WZURXOGFFAAWHL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 341.43, ALogP 4.68, HBA 4, HBD 2, PSA 62.47, QED 0.72
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccco1
InChIKey: WZILRLBYFBNRRF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.82, ALogP 3.94, HBA 4, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccs1
InChIKey: PLLRUGKWZRYBCH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.88, ALogP 4.41, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CC(C)(C(=O)c1cccs1)C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: UGQFKSWSUNHGDQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 425.94, ALogP 5.05, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(c1cccs1)C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: MAWNHFCDCYPWDV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.86, ALogP 4.02, HBA 4, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: BQFVNXGEGRVFFN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.83, ALogP 3.85, HBA 4, HBD 1, PSA 59, QED 0.73
Compound (SMILES): COc1ccc(C2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cn1
InChIKey: KJAITBFWACJZNX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 380.83, ALogP 3.53, HBA 4, HBD 1, PSA 62.66, QED 0.75
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccc2c(c1)OCCO2
InChIKey: IHLYQXYXUNPCPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.85, ALogP 3.89, HBA 4, HBD 1, PSA 59, QED 0.72
Compound (SMILES): COc1cccc(C2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)c1
InChIKey: NXXHCFNLTZYTBM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.84, ALogP 4.13, HBA 3, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccccc1
InChIKey: SIXPGAYGILPSJO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.82, ALogP 4.12, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccc2c(c1)OCCCO2
InChIKey: YIIWSLXLWPRZFT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 421.88, ALogP 4.28, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccoc1
InChIKey: YKXLQKLADKPSRH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 339.78, ALogP 3.72, HBA 3, HBD 1, PSA 53.68, QED 0.79
Compound (SMILES): COc1ccccc1C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: MMWSZDMUNIMSOC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.84, ALogP 4.13, HBA 3, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): COc1ccc(C2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1OC
InChIKey: WPAYLHNASRTRAX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 409.87, ALogP 4.14, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): COc1ccc(C2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1
InChIKey: DWVNNLHMFXTEQL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 379.84, ALogP 4.13, HBA 3, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccc2c(c1)OC(F)(F)O2
InChIKey: YZAONQRFVLKKNF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.81, ALogP 4.44, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccc2ccoc2c1
InChIKey: PPGXXHTZCSDFIP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.84, ALogP 4.87, HBA 3, HBD 1, PSA 53.68, QED 0.54
Compound (SMILES): O=C1N(CCC2CC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: QLHOPVVXZWBSDY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.38, ALogP 2.8, HBA 4, HBD 1, PSA 59, QED 0.93
Compound (SMILES): CCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: ZQPDSCCBOSOKMP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.39, ALogP 3.19, HBA 4, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CCC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: UMKRKRDQZNEOFO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.42, ALogP 3.43, HBA 4, HBD 1, PSA 59, QED 0.89
Compound (SMILES): COc1ccc(CN2C(=O)C(O)(c3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIKey: SOZRMAQKNZDHCN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.41, ALogP 3.21, HBA 5, HBD 1, PSA 68.23, QED 0.74
Compound (SMILES): O=C1N(Cc2ccccc2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: GIIGKQNSUMHKGM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 359.38, ALogP 3.2, HBA 4, HBD 1, PSA 59, QED 0.78
Compound (SMILES): O=C1N(Cc2ccc(Cl)s2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: TULDBBHYLQHVBO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.86, ALogP 3.91, HBA 5, HBD 1, PSA 59, QED 0.72
Compound (SMILES): O=C1N(Cc2ccc3c(c2)OCO3)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: SSXBXBDBNATLRV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 403.39, ALogP 2.93, HBA 6, HBD 1, PSA 77.46, QED 0.72
Compound (SMILES): O=C1N(CCCC(F)(F)F)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: HSQLLHOPQIDVOL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.33, ALogP 3.34, HBA 4, HBD 1, PSA 59, QED 0.89
Compound (SMILES): CC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: FRUGMWWHKCFJHC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.39, ALogP 3.04, HBA 4, HBD 1, PSA 59, QED 0.93
Compound (SMILES): Cc1nc2cccc[n+]2c(C)c1[O-]
InChIKey: KDTJYDLSCGZZLD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of wild type CFTR expressed in CHO cells by [125I]iodide efflux assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 174.2, ALogP 0.51, HBA 2, HBD 0, PSA 40.05, QED 0.55
Compound (SMILES): Cc1nc2c3ccccc3cc[n+]2c(C)c1[O-]
InChIKey: IIAHSBNBHXMKSO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of wild type CFTR expressed in CHO cells by [125I]iodide efflux assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 224.26, ALogP 1.66, HBA 2, HBD 0, PSA 40.05, QED 0.43
Compound (SMILES): C[C@]1(C(=O)O)N=C2c3ccccc3C=CN2[C@](C)(O)[C@@H]1O
InChIKey: LNMASGINKJPCND-VHDGCEQUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of wild type CFTR expressed in CHO cells by [125I]iodide efflux assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 288.3, ALogP 0.65, HBA 5, HBD 3, PSA 93.36, QED 0.71
Compound (SMILES): C[C@]1(C(=O)O)N=C2c3ccccc3C=CN2[C@](C)(O)[C@H]1O
InChIKey: LNMASGINKJPCND-AEGPPILISA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of wild type CFTR expressed in CHO cells by [125I]iodide efflux assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 288.3, ALogP 0.65, HBA 5, HBD 3, PSA 93.36, QED 0.71
Compound (SMILES): Cc1cccc(CNC(=O)C2CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1
InChIKey: KTZOPPLFULGANJ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 452.56, ALogP 4.77, HBA 5, HBD 1, PSA 71.26, QED 0.46
Compound (SMILES): Cc1cccc(CNC(=O)C2(F)CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1
InChIKey: OWVOOFMBKIVSFO-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 470.55, ALogP 4.85, HBA 5, HBD 1, PSA 71.26, QED 0.44
Compound (SMILES): Cc1cccc(CNC(=O)C2CCCN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: WZGVFBPGGTVOPK-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 404.51, ALogP 3.88, HBA 5, HBD 1, PSA 71.26, QED 0.68
Compound (SMILES): Cc1cccc(CNC(=O)C2CN(Cc3nc(-c4ccccc4)oc3C)CCO2)n1
InChIKey: XOJZSDAQSVCFRY-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.87, HBA 6, HBD 1, PSA 80.49, QED 0.68
Compound (SMILES): Cc1cccc(CNC(=O)C2CN(Cc3nc(-c4ccccc4)oc3C)CCS2(=O)=O)n1
InChIKey: ZXYMRZJJTFYWLQ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.55, ALogP 2.27, HBA 7, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): Cc1cccc(CNC(=O)[C@@H]2CCN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: QOIZSEBFZHNIOK-LJQANCHMSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.49, HBA 5, HBD 1, PSA 71.26, QED 0.7
Compound (SMILES): Cc1cccc(CNC(=O)[C@H]2CN(Cc3nc(-c4ccccc4)oc3C)C[C@@H]2C(F)(F)F)n1
InChIKey: JJKCLLCSYJPADS-PMACEKPBSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.48, ALogP 4.28, HBA 5, HBD 1, PSA 71.26, QED 0.6
Compound (SMILES): Cc1cccc(CNC(=O)[C@@H]2C[C@@H](C)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: XGHRRZWMCMHRHA-DYESRHJHSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.54, ALogP 4.13, HBA 5, HBD 1, PSA 71.26, QED 0.65
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: DWHZRFMVWCPXSM-IFMALSPDSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 432.57, ALogP 4.52, HBA 5, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: UVLQDJOVQCAPSE-FYYLOGMGSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.6, ALogP 4.91, HBA 5, HBD 1, PSA 71.26, QED 0.53
Compound (SMILES): CCCC[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: VRMOILOCCURUIT-ISKFKSNPSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.62, ALogP 5.3, HBA 5, HBD 1, PSA 71.26, QED 0.47
Compound (SMILES): Cc1cccc(CNC(=O)[C@@H]2C[C@@H](c3ccccc3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: OOLGZTJFWROIRX-CLJLJLNGSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 480.61, ALogP 5.28, HBA 5, HBD 1, PSA 71.26, QED 0.39
Compound (SMILES): COC[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: UUSJYXOZYGQPOK-IFMALSPDSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 448.57, ALogP 3.75, HBA 6, HBD 1, PSA 80.49, QED 0.57
Compound (SMILES): Cc1cccc(CNC(=O)[C@@H]2C[C@@H](O)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: HNRIDPULJBTXKM-TZIWHRDSSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.51, ALogP 2.85, HBA 6, HBD 2, PSA 91.49, QED 0.64
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: GFSNHJYYPDSFPW-FYYLOGMGSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.55, ALogP 3.42, HBA 7, HBD 1, PSA 97.56, QED 0.54
Compound (SMILES): CCNC(=O)O[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: FVFYWADYMXORPT-FYYLOGMGSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.59, ALogP 3.61, HBA 7, HBD 2, PSA 109.59, QED 0.5
Compound (SMILES): O=C1c2ccc(C#Cc3cccs3)nc2CCN1C1CCCCC1
InChIKey: JPTHNBRHBCNHOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 336.46, ALogP 3.87, HBA 3, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-CTTUZFCVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-NDVHGFDXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccc(CN[C@H]2CC[C@@]3(CC2)OC(OC)Cc2ccccc23)cc1
InChIKey: DNIJYSZGAWKCFH-HUJQNASWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 367.49, ALogP 4.17, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): COc1ccc(CN[C@H]2CC[C@]3(CC2)OC(OC)Cc2ccccc23)cc1
InChIKey: DNIJYSZGAWKCFH-BBZHITNASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 367.49, ALogP 4.17, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](N(C)C)CC2)O1
InChIKey: QHESXFQVWOHXSA-CRKQFFBESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.39, ALogP 2.93, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](N(C)C)CC2)O1
InChIKey: QHESXFQVWOHXSA-FHQBBSRKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.39, ALogP 2.93, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-FXCIWXGGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-KFWDTITQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCN(Cc1ccccc1)[C@H]1CC[C@]2(CC1)OC(OC)Cc1ccccc12
InChIKey: ICNREZSCROYFDM-IQEXNZJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 365.52, ALogP 4.89, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CCCCCN(Cc1ccccc1)[C@H]1CC[C@]2(CC1)OC(OC)Cc1ccccc12
InChIKey: IGPWXLMBTPDYMD-OLIVZSLQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.6, ALogP 6.06, HBA 3, HBD 0, PSA 21.7, QED 0.5
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](N(Cc3ccccc3)Cc3ccccc3)CC2)O1
InChIKey: TWJWETKEGDYXTO-FIFAIPLYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.59, ALogP 6.07, HBA 3, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): C=CCC1CN2CCc3cc(OC)c(OC)cc3C2C[C@H]1O
InChIKey: VOSFYENCSRTVCF-AVVWSFFYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [18F](+)-FP-DTBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 303.4, ALogP 2.56, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): C=C(C)CC1CN2CCc3cc(OC)c(OC)cc3C2C[C@H]1O
InChIKey: YVWYQSWHQOIBTK-BDVYOWHSSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting
Measurement: Ki = 5.98 nM (pChEMBL 8.220000267028809)
Descriptors: MW 317.43, ALogP 2.95, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C1C[C@@H](O)C(CC3CCC3)CN1CC2
InChIKey: NIPYWOLSVPPTKN-VMWRSERWSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 331.46, ALogP 3.17, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)C1C[C@@H](O)C(CC3CCCC3)CN1CC2
InChIKey: XALFRGKXCLWMIA-NKELODKYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.48, ALogP 3.56, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C1C[C@@H](O)C(CC3CCCCC3)CN1CC2
InChIKey: CRICLBURZAGDER-LYBXBRPPSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 359.51, ALogP 3.95, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): C/C=C/C1CN2CCc3cc(OCCCF)c(OC)cc3C2C[C@H]1O
InChIKey: XEIDFBZGZPKOGM-PGGZLRHTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [18F](+)-FP-DTBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 349.45, ALogP 3.29, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(OCc4ccccc4)c(OC)c3)c2c1N
InChIKey: CZTBWPVEKYFNNC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 622.15, ALogP 8.71, HBA 7, HBD 2, PSA 95.7, QED 0.17
Compound (SMILES): CCCCOc1cccc(-c2cc(C(=O)N/N=C(\C)c3cccc(NC(=O)C(C)(C)C)c3)c3ccccc3n2)c1
InChIKey: RGDPOJDURVPVNC-HPNXWYHWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 536.68, ALogP 7.22, HBA 5, HBD 2, PSA 92.68, QED 0.13
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)c(C(=O)OC)c1C
InChIKey: CWKMYTRJRIARRB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.64, ALogP 6.1, HBA 6, HBD 1, PSA 88.6, QED 0.3
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: PYGXSAFIBOLETI-STBIYBPSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.08, ALogP 5.83, HBA 6, HBD 1, PSA 62.52, QED 0.17
Compound (SMILES): CCOC(=O)c1ccc(/N=C2\S/C(=C\c3ccc(C(C)(C)C)cc3)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1
InChIKey: QCISUUVOXYXVPI-ACGZYKHZSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 556.68, ALogP 7.15, HBA 7, HBD 0, PSA 85.27, QED 0.23
Compound (SMILES): Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)cc1
InChIKey: XOLHIDMXDDODJW-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 471.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.59, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2
InChIKey: QFSVUAKSILXEDB-QHCPKHFHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 548.63, ALogP 3.58, HBA 8, HBD 4, PSA 165.66, QED 0.25
Compound (SMILES): O=c1oc(/C=C/c2ccc(O)c(O)c2)cc2oc3cc(O)c(O)cc3c12
InChIKey: RXORBHSDVJWVOW-HNQUOIGGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73
Measurement: IC50 = 17120 nM (pChEMBL 4.769999980926514)
Descriptors: MW 352.3, ALogP 3.53, HBA 7, HBD 4, PSA 124.27, QED 0.41
Compound (SMILES): O=C1N(CC2CC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: UHOQPPHPZMAIPU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.35, ALogP 2.41, HBA 4, HBD 1, PSA 59, QED 0.94
Compound (SMILES): CCCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: ROAYQAUKQQECRN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.42, ALogP 3.58, HBA 4, HBD 1, PSA 59, QED 0.81
Compound (SMILES): O=C1N(Cc2ccc(F)cc2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: WMTRAEBQVCKXAT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.37, ALogP 3.34, HBA 4, HBD 1, PSA 59, QED 0.76
Compound (SMILES): O=C1N(CC2CCCCC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: ASNCRDOBAMOBQX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.43, ALogP 3.58, HBA 4, HBD 1, PSA 59, QED 0.9
Compound (SMILES): O=C1N(CC2CCC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: AWSGSVPLIUMCFG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.38, ALogP 2.8, HBA 4, HBD 1, PSA 59, QED 0.94
Compound (SMILES): O=C1N(Cc2ccc(F)c(F)c2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: WAPTXLDVFGSBRU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.36, ALogP 3.48, HBA 4, HBD 1, PSA 59, QED 0.74
Compound (SMILES): O=C1N(Cc2ccc(C(F)(F)F)cc2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: XOXGNUVRQAZNPQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.38, ALogP 4.22, HBA 4, HBD 1, PSA 59, QED 0.68
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: AQFQNIVKKMRDCY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 409.44, ALogP 4.35, HBA 4, HBD 1, PSA 59, QED 0.55