lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)n(Cc2ccccc2)c1I)NC(=O)c1cnccn1
InChIKey: CCRWOBIVNBYGCX-WMZOPIPTSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 699.29, ALogP 1.75, HBA 7, HBD 2, PSA 136.1, QED 0.34
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: UMCNKHFFWCXFKE-ZFWWWQNUSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.46, ALogP -0.03, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2cnc(C)cn2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: NPLIIIBZQXQGPW-HOCLYGCPSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.48, ALogP 0.28, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2nccnc2N)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: IHIPMQCYKZIRFV-STQMWFEESA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.47, ALogP -0.45, HBA 7, HBD 4, PSA 172.98, QED 0.45
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: YXHCUIOHWCJISX-PMPSAXMXSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.52, ALogP 0.01, HBA 5, HBD 4, PSA 133.21, QED 0.48
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: YQPFCFVQSVRXQH-PMPSAXMXSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 404.52, ALogP 0.18, HBA 5, HBD 4, PSA 133.21, QED 0.51
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Cl)NC(=O)c1cnccn1
InChIKey: SFRZOLVQYBDMAO-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 391.82, ALogP -0.33, HBA 6, HBD 3, PSA 146.96, QED 0.61
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Br)NC(=O)c1cnccn1
InChIKey: RQSDXZRJCGCOEC-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 436.27, ALogP -0.22, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Br)[nH]c1Br)NC(=O)c1cnccn1
InChIKey: WUXGWDHCJMETBU-ONGXEEELSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.17, ALogP 0.54, HBA 6, HBD 3, PSA 146.96, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc(Br)[nH]c2Br)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: ZWYVFBBBUUPCJC-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.19, ALogP 0.85, HBA 6, HBD 3, PSA 146.96, QED 0.51
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccccc1F
InChIKey: YWYLKYFZOMUTBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha-7 nicotinic acetylcholine receptor expressed in Xenopus oocytes assessed as induction of currents treated for 3 to 4 secs followed by compound washout for 4 mins by two-electrode voltage-clamp electrophysiology assay
Measurement: EC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 248.3, ALogP 1.65, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCOc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: VNQBKUWYQVWGPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.35, ALogP 3.34, HBA 5, HBD 1, PSA 61.03, QED 0.79
Compound (SMILES): CCSc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: PPECOBBFKIXTSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.41, ALogP 4.05, HBA 5, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): COCc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: PGBDHJBYFJSWIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.35, ALogP 3.09, HBA 5, HBD 1, PSA 61.03, QED 0.79
Compound (SMILES): CNCc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: MAJXOMCAFMAALO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 270.36, ALogP 2.66, HBA 5, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: ZKYMSGAMJJDBDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 285.37, ALogP 3.73, HBA 5, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CCNc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: IPLZEFLYSZCVED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.36, ALogP 3.37, HBA 5, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CCN(C)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: YTVZGJPVCLOEMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.39, ALogP 3.4, HBA 5, HBD 1, PSA 55.04, QED 0.8
Compound (SMILES): Nc1nc2ccc(-c3ccc(CO)nc3)cc2s1
InChIKey: GWFZHFIPPSSVCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.32, ALogP 2.43, HBA 5, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: JUOONRVZCOKLQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.32, ALogP 3.25, HBA 4, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1nc2ccc(-c3ccc(C(F)(F)F)nc3)cc2s1
InChIKey: BSYWDYTZASYESB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.29, ALogP 3.96, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: HGFZYBDLZYGJML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 2.34, HBA 6, HBD 1, PSA 85.94, QED 0.79
Compound (SMILES): Nc1nc2ccc(-c3ccc(OCCO)nc3)cc2s1
InChIKey: VFAOZGIUZWPHKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.34, ALogP 2.31, HBA 6, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): COCCOc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: VWBMWDWXMHMJPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.37, ALogP 2.97, HBA 6, HBD 1, PSA 70.26, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: HLYCMIUSQBLQAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 284.34, ALogP 2.3, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: JXJQQOUYDZRLSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 298.37, ALogP 2.64, HBA 5, HBD 1, PSA 72.11, QED 0.79
Compound (SMILES): CC(C)Oc1cncc(-c2ccc3nc(N)sc3c2)c1
InChIKey: ZYCQTLJPCIVXNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 285.37, ALogP 3.73, HBA 5, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1
InChIKey: KCZKGYFLHBVLMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.38, ALogP 2.34, HBA 6, HBD 1, PSA 85.94, QED 0.79
Compound (SMILES): Nc1nc2ccc(-c3ccccn3)cc2s1
InChIKey: DLMCPAQNJAIGGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3cccnc3)cc2s1
InChIKey: BRDAGPLDPWQHJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3ncccn3)cc2s1
InChIKey: DFKPIVAUDFTCGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 228.28, ALogP 2.34, HBA 5, HBD 1, PSA 64.69, QED 0.69
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-FMUFIDHTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1074.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KZXNIFOXWZLCOK-OPVYWQCUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1088.28
Compound (SMILES): Nc1nc2ccc(-c3cnccn3)cc2s1
InChIKey: OYNCMQBUPXURTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.28, ALogP 2.34, HBA 5, HBD 1, PSA 64.69, QED 0.69
Compound (SMILES): Nc1nc2ccc(-c3ccc(=O)[nH]c3)cc2s1
InChIKey: FKFGSDFLLRMKIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 243.29, ALogP 2.23, HBA 4, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): Nc1nc2ccc(-c3cc[nH]c(=O)c3)cc2s1
InChIKey: YUTIPCGWKBPNFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 243.29, ALogP 2.23, HBA 4, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): Cn1ccc(-c2ccc3nc(N)sc3c2)n1
InChIKey: AYXWTURMWZSPDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cn1nccc1-c1ccc2nc(N)sc2c1
InChIKey: XLHCOGAJPJDPML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: RPSUOVPWIGAZEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): CCn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: GKWIVBBLOPTVHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 244.32, ALogP 2.76, HBA 5, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CCCn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: RLGMWPYMTNPSRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.35, ALogP 3.15, HBA 5, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): CC(C)n1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: SUHSEZWRGIEYSZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.35, ALogP 3.32, HBA 5, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3cnn(C4CC4)c3)cc2s1
InChIKey: LQRDKLHMFKXYHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 3.08, HBA 5, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3cnn(CC4CC4)c3)cc2s1
InChIKey: SRNMYAZHFYKZCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.36, ALogP 3.15, HBA 5, HBD 1, PSA 56.73, QED 0.8
Compound (SMILES): Nc1nc2ccc(-c3cnn(Cc4ccccc4)c3)cc2s1
InChIKey: BYTQGWNNPKNUGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.39, ALogP 3.79, HBA 5, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): Cn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: GKHVKQHALKASHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 257.32, ALogP 2.24, HBA 5, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): CCn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: QIVYBELVULYGBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.35, ALogP 2.73, HBA 5, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1
InChIKey: RWQUSQUPWBEBAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.38, ALogP 3.12, HBA 5, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): COCCOn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: NGFSDGZRDDWBJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.37, ALogP 1.78, HBA 7, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc3nc(NCC4CCOCC4)sc3c2)ccn1CC1CC1
InChIKey: FEUPFWSRAMSZRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.53, ALogP 4.37, HBA 6, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): C[C@@H](Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1)C1CCOCC1
InChIKey: WTFBXXYMHMHBJI-OAHLLOKOSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.56, ALogP 4.76, HBA 6, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc3nc(NCC4CCS(=O)(=O)CC4)sc3c2)ccn1CC1CC1
InChIKey: WYCWXWHOPSRYNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.59, ALogP 3.77, HBA 7, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc3nc(NC[C@H]4CC[C@H](C(=O)O)CC4)sc3c2)ccn1CC1CC1
InChIKey: LCUPEZBPGVQFLN-JCNLHEQBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.57, ALogP 4.84, HBA 6, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): Cl.O=C(O)c1ccc(CNC(=O)[C@H]2CCCCN2CCOc2ccccc2)cc1
InChIKey: FWCSGECKXVYLNG-VEIFNGETSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 382.46, ALogP 2.93, HBA 4, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMPFCOAFSRWRFJ-UMIAIAFLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.51, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): Cl.O=C(O)c1ccc(C2(NC(=O)[C@H]3CCCCN3CCOc3ccccc3)CC2)cc1
InChIKey: JSDMRLAQHCAIJJ-ZMBIFBSDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 408.5, ALogP 3.42, HBA 4, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): O=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: HAKKERAGHOXDDR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 receptor (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.97, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: MNKSLZNPCRRMKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 receptor (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 473.59, ALogP 4.57, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(CCN(C)C(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: MGORRVRDTUOGIX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 receptor (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 487.62, ALogP 4.91, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CC(=O)CNC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: ARFXECJNWZZFLK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 receptor (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 487.62, ALogP 4.61, HBA 4, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): CCNC(=O)N(C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2F)cc1
InChIKey: GBMCACAKPAOTOV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 receptor (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.97, ALogP 5.28, HBA 2, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1
InChIKey: XKNDXALUSFQZAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.93, ALogP 5.28, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): CC1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIKey: UWQLUXHEVKAZSK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.98, ALogP 5.91, HBA 3, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIKey: YMOPRQZMFXJLSA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 receptor (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.98, ALogP 4.38, HBA 4, HBD 1, PSA 68.45, QED 0.56
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QTGLDSNZORTQEK-PIHYJXJMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UBWLAYRWNUNYHG-WEIIMGFKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CRWGRYHHKDTXFC-WJXGUONOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: BBJOQSQVKOIBHK-PIHYJXJMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UYKWHGIEHONMDL-STRGRRRESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DLVAKQPHOINITK-KBPLZZKXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AWLXWEMCGRJJAO-ABFVQYSZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: CQUKLRIOLMQYDE-STRGRRRESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CHPABUPLIAAUIT-GYZURFONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WLYFDIRUCOZYRB-YAHXOJCFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: BLUHVPTUPSCCBC-PGMQRQGHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PIVHBXZYYYPXHW-PRXASQLMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1102.31
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase in human HeLa Kyoto cells assessed as effect on distribution of phspho-histone H3 ser10 level incubated for 20 hrs
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccc(C#N)cc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: LJRAXCSBVHQEAK-OTCZLQCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 421.5, ALogP 3.37, HBA 5, HBD 2, PSA 102.66, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: ZFAWZYKQRSYYLC-SWSMCDPZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.48, ALogP 3.63, HBA 4, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: KRKYTJXTDCSSJS-PGMQRQGHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: HBAGIZNHOXCGJI-YAHXOJCFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UAISFSHHKXHKOI-JGNQAYRUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ONWSRSOVEDSAJV-PFOQGTFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: WCVJJQCPIDBNFM-HEKKFFGGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YENCSZMEVJAKQJ-YMSCLFLVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: XMQSVPKHHVWBGS-SXZWXXKZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: UVCAZWPHVFRTMJ-PFOQGTFTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LGJDLKCHZMGHIM-QROJCATNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JBPCVEBLPIKYKT-RTFQWTSCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: WPTWHZNTLXWKHC-HAGGNINDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 571.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1116.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1ccc(CCC(=O)O)cc1
InChIKey: BVILYIQBHXIHEN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 4.25, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)cc1
InChIKey: TXJLEBKEZJIHEF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 3.64, HBA 5, HBD 1, PSA 85.45, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: LADPDPKGTWEYMD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.99, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): OC[C@H]1CCCN1CCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1
InChIKey: GGTZHCUZWHTXIC-RUZDIDTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 receptor (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.95, ALogP 4.64, HBA 4, HBD 1, PSA 45.59, QED 0.58
Compound (SMILES): Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC[C@H]1CO
InChIKey: ZOKQZJZIENINDP-SANMLTNESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 receptor (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.98, ALogP 4.95, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: FMANFSUOSWWJNA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.41, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): O=C(C#Cc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: GBLQNGDWYYUAAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulatory activity at rat cloned mGluR1 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 336.35, ALogP 1.69, HBA 5, HBD 0, PSA 79.58, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccc2)CC1
InChIKey: YATZGLPZEVHKJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulatory activity at rat cloned mGluR1 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 319.36, ALogP 3.57, HBA 4, HBD 0, PSA 59.27, QED 0.48