lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: RAGAEQXVBSYFOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1013.6 nM (pChEMBL 5.989999771118164)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc12
InChIKey: XKGACDJLBWPXAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 157.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.5, ALogP 5.1, HBA 5, HBD 0, PSA 45.92, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)c1C
InChIKey: QADCPIIWBPTZDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 258.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 420.55, ALogP 4.7, HBA 5, HBD 0, PSA 45.92, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12
InChIKey: BOWAAPNUZKDCFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 100.6 nM (pChEMBL 7)
Descriptors: MW 461.39, ALogP 5.39, HBA 5, HBD 0, PSA 45.92, QED 0.35
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4nsc5ccccc45)CC3)ccc12
InChIKey: VNVPVBRRPQUQFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 104.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 449.58, ALogP 4.69, HBA 7, HBD 0, PSA 58.81, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: NAIAJYNMEREGMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.51, ALogP 5.42, HBA 6, HBD 0, PSA 68.71, QED 0.28
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4nc5ccccc5o4)CC3)ccc12
InChIKey: FWMDWROJPNMDBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1546.3 nM (pChEMBL 5.809999942779541)
Descriptors: MW 432.52, ALogP 5.28, HBA 6, HBD 0, PSA 68.71, QED 0.29
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4nc5ccccc5s4)CC3)ccc12
InChIKey: ZEYNKOPSYUKEHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 215.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 448.59, ALogP 5.75, HBA 6, HBD 0, PSA 55.57, QED 0.27
Compound (SMILES): O=c1cc(CO)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: HGCMNWUMHOEWBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.51, ALogP 4.6, HBA 7, HBD 1, PSA 88.94, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(CO)cc(=O)oc3c2)CC1
InChIKey: XNXXRSKVPRVXAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 3.28, HBA 7, HBD 1, PSA 75.38, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: GKSPYGYNVWVOQQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 512.58, ALogP 6.78, HBA 6, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1
InChIKey: BLZQQQSUIRKTBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 5.45, HBA 6, HBD 0, PSA 55.15, QED 0.23
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: BHSNCEPHUDDNNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 227.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.48, ALogP 6.13, HBA 6, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O.Cl
InChIKey: BVRPZXMKYBDROK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 360.41, ALogP 2.07, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2c(F)cccc2Cl)C1=O
InChIKey: LYOOCPLGHJKLEG-JOCHJYFZSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A tudor domain (unknown origin) using histone H4 peptide trimethylated on lysine 20 as substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.9, ALogP 3.68, HBA 3, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): CC(=O)N1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)CC1
InChIKey: BCCVUKGKQRRJOM-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 399.54, ALogP 2.45, HBA 4, HBD 1, PSA 59.13, QED 0.85
Compound (SMILES): CC(=O)N1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)c(C)c2)CC1
InChIKey: QVEYYVHLQBRQNF-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.57, ALogP 2.75, HBA 4, HBD 1, PSA 59.13, QED 0.83
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc2)C1
InChIKey: OSBYOAIKJPMFDA-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 433.6, ALogP 4.1, HBA 4, HBD 1, PSA 42.06, QED 0.79
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)N3CCCCC3)cc2)C1
InChIKey: PYUCVLVRHYGSER-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 356.51, ALogP 3.77, HBA 3, HBD 1, PSA 38.82, QED 0.9
Compound (SMILES): CC(=O)N(C)C1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)C1
InChIKey: QIACIVDGXFNLRA-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 413.57, ALogP 2.83, HBA 4, HBD 1, PSA 59.13, QED 0.82
Compound (SMILES): CC(=O)N(C)C1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)c(C)c2)C1
InChIKey: XPNGRYZHYABEFS-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.59, ALogP 3.14, HBA 4, HBD 1, PSA 59.13, QED 0.8
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)NCc3cccs3)cc2)C1
InChIKey: MWATVQYCLGPJBC-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 384.55, ALogP 4.13, HBA 4, HBD 2, PSA 47.61, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)NCc2cccs2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: CCDWSMJPLNHEDZ-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 398.58, ALogP 4.44, HBA 4, HBD 2, PSA 47.61, QED 0.78
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)NCc3cc(Cl)cc(Cl)c3)cc2)C1
InChIKey: OJGQPGKTJLEYTJ-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.41, ALogP 5.38, HBA 3, HBD 2, PSA 47.61, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)NCc2cc(Cl)cc(Cl)c2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: KBIMBEHOSLKBMG-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 461.44, ALogP 5.69, HBA 3, HBD 2, PSA 47.61, QED 0.6
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)C1
InChIKey: FHQXJBWKUFXPSH-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 456.59, ALogP 6.19, HBA 4, HBD 2, PSA 56.84, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: CPLAFNKZMOZIDZ-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 115.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 470.62, ALogP 6.49, HBA 4, HBD 2, PSA 56.84, QED 0.43
Compound (SMILES): CN(C)CCc1ccc(NC(=O)Nc2ccc(CCN(C)C)cc2)cc1
InChIKey: LGRJDHSASBSOJL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 354.5, ALogP 3.54, HBA 3, HBD 2, PSA 47.61, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(OCCN(C)C)cc2)c1C
InChIKey: JLSQQKNFINHLHC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 327.43, ALogP 3.89, HBA 3, HBD 2, PSA 53.6, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(OCCCN(C)C)cc2)c1C
InChIKey: BCEAVZMPLVFHMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 341.46, ALogP 4.28, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ZGKMHAKPYGJQLQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 333.82, ALogP 3.92, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIKey: LUAKZGJGERWBJE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 396.32, ALogP 5.36, HBA 3, HBD 2, PSA 53.6, QED 0.63
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: JHCRPYIMANZCRS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 148.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 335.35, ALogP 3.55, HBA 3, HBD 2, PSA 53.6, QED 0.85
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: CFPSKBIQCIUCPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 111.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 363.41, ALogP 4.33, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): CCN(CC)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: GBUGFRSLJQGEDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.44, ALogP 4.72, HBA 3, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CCOc1ccc(C)cc1NC(=O)Nc1ccc(OCCN(CC)CC)cc1
InChIKey: ROTNLGRRPAPXHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 385.51, ALogP 4.76, HBA 4, HBD 2, PSA 62.83, QED 0.62
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1
InChIKey: TVTYDTBKENMFQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.32, ALogP 5.36, HBA 3, HBD 2, PSA 53.6, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(OCCN2CCCCC2)cc1
InChIKey: VIBOBKJGYXIEJQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 373.88, ALogP 4.85, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(OCCCN2CCCCC2)cc1
InChIKey: ZXMMHDYMQYJAGB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 387.91, ALogP 5.24, HBA 3, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: KNEPUUPQUYRNID-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 422.36, ALogP 5.89, HBA 3, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): Cc1c(Cl)cc(NC(=O)Nc2ccc(OCCCN3CCCCC3)cc2)cc1Cl
InChIKey: MHCPZQVCEMWMCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rat histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 436.38, ALogP 6.2, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCCC2)cc1)Nc1ccc(F)cc1F
InChIKey: BUKBNKDMTXPDSJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.42, ALogP 4.47, HBA 3, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1ccc(F)cc1F
InChIKey: YOHPTBKDVIHOCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rat histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.45, ALogP 4.86, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=S)Nc2ccc(OCC(C)C)cc2)cc1
InChIKey: HSQYVRJHKHVEKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rat histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.6, ALogP 5.25, HBA 4, HBD 2, PSA 45.76, QED 0.49
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1
InChIKey: GURFDWVYTCEBLB-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.38, ALogP 5.7, HBA 3, HBD 2, PSA 47.61, QED 0.65
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: TXYHNJMNQMYNTO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.41, ALogP 6.01, HBA 3, HBD 2, PSA 47.61, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(Cl)cc(Cl)c2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: RHEVIGLLTLURAQ-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 447.41, ALogP 6.01, HBA 3, HBD 2, PSA 47.61, QED 0.6
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)NC3CCCCC3)cc2)C1
InChIKey: ZFXGNBOXQNGCFE-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 370.54, ALogP 4.2, HBA 3, HBD 2, PSA 47.61, QED 0.83
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)NC1CCCCC1
InChIKey: CTQMYZRBBXTDJI-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 384.57, ALogP 4.51, HBA 3, HBD 2, PSA 47.61, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: VMHFMQVWQIGSIQ-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 384.57, ALogP 4.51, HBA 3, HBD 2, PSA 47.61, QED 0.8
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)N3CCN(C)CC3)cc2)C1
InChIKey: WGDBSIUKEGGNAD-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 371.53, ALogP 2.53, HBA 4, HBD 1, PSA 42.06, QED 0.89
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)N1CCN(C)CC1
InChIKey: PHOGKWBKNQASCX-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 385.56, ALogP 2.84, HBA 4, HBD 1, PSA 42.06, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)N2CCN(C)CC2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: XIGBTIXFXCZLOP-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 385.56, ALogP 2.84, HBA 4, HBD 1, PSA 42.06, QED 0.87
Compound (SMILES): O=C(CCCCCCC(=O)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)NO
InChIKey: DCORLUUYPCXZBD-QQXOQPBASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1305.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QOAOLJDIUMCTMF-FTNIFCOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1206.93
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: INQWRMKPKQZIOZ-HOZBKMJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1231.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: NJBAWVLSMORLFD-NEWXAXLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1466.67
Compound (SMILES): NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UBIDQBXUAQEXHG-QXDQPINWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1315
Compound (SMILES): NC(=O)[C@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXWUDPZQSYWZFQ-HDUUNEDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1059.28
Compound (SMILES): Cl.O=C(NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)OCC1c2ccccc2-c2ccccc21
InChIKey: HUULKCXVYRWYPX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 559.71, ALogP 6.27, HBA 4, HBD 1, PSA 61.88, QED 0.26
Compound (SMILES): Cl.O=C(N[C@@H](Cc1ccccc1)C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)OCC1c2ccccc2-c2ccccc21
InChIKey: LLEPOCLSRXMMKF-YZNDQDBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 649.84, ALogP 7.88, HBA 4, HBD 1, PSA 61.88, QED 0.16
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: TZHRPPAWFBZUEC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.57, ALogP 4.02, HBA 4, HBD 0, PSA 60.93, QED 0.49
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: NFNVHOJPCBLNLM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 467.57, ALogP 4.02, HBA 4, HBD 0, PSA 60.93, QED 0.49
Compound (SMILES): O=C(NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)c1ccccc1
InChIKey: HPHFJEIBAYXGJV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 455.6, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
InChIKey: NBIFFUUTIJLCTP-LJSWWFPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WRWJIXPKEOGFRL-SVWSIEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 875.08, ALogP 2.61, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QABZKUPOTSMQRW-CSYVQODNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 903.14, ALogP 3.39, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MAQUSQDHEVVQSF-QVXITYKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 915.15, ALogP 3.48, HBA 9, HBD 6, PSA 206.51, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: FSWZYRBMNOBTEJ-HIUUOTSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 889.11, ALogP 3, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: RFSXTWRAEJMNPX-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.62, ALogP 3.67, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(C)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: YTNFDGWRKQEREI-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 488.65, ALogP 4.02, HBA 6, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CYDNTKYPQAZFFS-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 524.71, ALogP 3.48, HBA 7, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: DMZZOWRLYKBJBA-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 510.59, ALogP 3.73, HBA 6, HBD 4, PSA 124.96, QED 0.36
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: XTLWJZCMALDLAL-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 2698 nM (pChEMBL 5.570000171661377)
Descriptors: MW 524.62, ALogP 3.77, HBA 6, HBD 4, PSA 124.96, QED 0.26
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](CC(=O)O)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: XMAQTKVJNKAOMZ-FZBZCGEPSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 532.66, ALogP 3.52, HBA 7, HBD 4, PSA 142.03, QED 0.32
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CC(=O)O)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: XMAQTKVJNKAOMZ-MAFNXUKGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 532.66, ALogP 3.52, HBA 7, HBD 4, PSA 142.03, QED 0.32
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: IOQGDRFVVZHTBL-KAYWLYCHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.64, ALogP 4.53, HBA 6, HBD 3, PSA 130, QED 0.4
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: GBRHFISMMYLSMJ-KAYWLYCHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 532.66, ALogP 3.47, HBA 7, HBD 3, PSA 133.24, QED 0.38
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CCS(=O)(=O)O)CCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: WSKJEEVBUUOVRM-KAYWLYCHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 632.82, ALogP 3.08, HBA 9, HBD 3, PSA 167.38, QED 0.26
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CP(=O)(O)O)CP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: XKPRRKCIBNCOBV-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 604.6, ALogP 3.57, HBA 7, HBD 5, PSA 173.7, QED 0.22
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CZGVOBIGEBDYTP-VSGBNLITSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62633
Assay: Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 546.69, ALogP 3.91, HBA 7, HBD 4, PSA 142.03, QED 0.29
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CBEGSDRGWQQNQF-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 588.72, ALogP 3.87, HBA 7, HBD 4, PSA 159.1, QED 0.26
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: HAAASQBXABIHAU-FQLXRVMXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 574.7, ALogP 3.43, HBA 7, HBD 3, PSA 150.31, QED 0.33
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: GBEUTSGBUHICLW-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 603.74, ALogP 3.02, HBA 8, HBD 5, PSA 171.13, QED 0.2
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: WKJPADKIKWPORS-KAYWLYCHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 502.68, ALogP 4.45, HBA 6, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(C)CCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: ZZBVYRDSJARZIV-KAYWLYCHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 502.68, ALogP 4.41, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(C)(C)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: URBUJKIUQXHCNX-SHQCIBLASA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 502.68, ALogP 4.45, HBA 6, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN3CCC[C@H]3C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: PONARRZYCQPRIZ-DANFDKMISA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 514.69, ALogP 4.55, HBA 6, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN3CCC[C@@H]3C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: PONARRZYCQPRIZ-KODFZCBSSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 514.69, ALogP 4.55, HBA 6, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CCCCN)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: GWSGZIPWKGHORQ-WIDNXDAUSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 545.75, ALogP 4.17, HBA 7, HBD 4, PSA 130.75, QED 0.26
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](C(=O)O)[C@@H](C)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: OVWKWEYMUOUHFR-RSYUDSDASA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 518.68, ALogP 3.42, HBA 7, HBD 4, PSA 124.96, QED 0.36
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: AJYFZOBQWMLBBJ-BBVWWWHTSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 504.65, ALogP 3.04, HBA 7, HBD 4, PSA 124.96, QED 0.37
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: ZAUYJKJJVMIDDO-ISKFKSNPSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 524.66, ALogP 3.08, HBA 7, HBD 3, PSA 138.87, QED 0.43
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: ZVNBBXBYHWBYMC-ILBGXUMGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 538.69, ALogP 3.12, HBA 7, HBD 3, PSA 138.87, QED 0.39
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnn(C)c1
InChIKey: WNDGHBGOWDZMFV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.52, ALogP 2.45, HBA 8, HBD 2, PSA 106.56, QED 0.64
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C
InChIKey: OQFJVKISHDFZAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.61, ALogP 3.48, HBA 8, HBD 2, PSA 104.87, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)c1
InChIKey: RDKLGCPXEDPZSY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 492.58, ALogP 3.73, HBA 8, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)n1
InChIKey: WWDWOMMRJQGUCP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 494.55, ALogP 2.52, HBA 10, HBD 2, PSA 132.98, QED 0.51
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCCC2)nc1
InChIKey: VPXIEFUGNNHLBL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 503.61, ALogP 3.1, HBA 9, HBD 2, PSA 117.76, QED 0.53
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCOCC2)nc1
InChIKey: XABGTSAIKICGRS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 519.61, ALogP 2.34, HBA 10, HBD 2, PSA 126.99, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)n1
InChIKey: AMXBWRBOUBSUAT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 493.56, ALogP 3.12, HBA 9, HBD 2, PSA 120.09, QED 0.52
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)nc1
InChIKey: GLTRPLIVNQNBHH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.57, ALogP 2.57, HBA 9, HBD 2, PSA 117.76, QED 0.56
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCCCC2)nc1
InChIKey: IVOAXSGBMHDTDB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 517.63, ALogP 3.49, HBA 9, HBD 2, PSA 117.76, QED 0.51
Compound (SMILES): COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)cn1
InChIKey: DCQBHFJFGDDQBX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 464.53, ALogP 2.51, HBA 9, HBD 2, PSA 123.75, QED 0.57
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1SC
InChIKey: PZIXUYUSXHTDMQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 492.65, ALogP 4.82, HBA 7, HBD 2, PSA 88.74, QED 0.46