lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9450 nM (pChEMBL 5.025000095367432)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 29924.7 nM (pChEMBL 4.519999980926514)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HJWGMEHOJPIGHZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.34, ALogP 3.49, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCOc2ccc(Cl)c(Cl)c2)cc1
InChIKey: PSJFLWGMIOSZTL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.31, ALogP 2.94, HBA 5, HBD 2, PSA 93.73, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCCC(=O)NCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LNVHCNNRGWYUPV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 429.37, ALogP 4.05, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCCNCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QQKFLUBSTABOJV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.37, ALogP 4, HBA 4, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: APXVOEZTGMASLV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.37, ALogP 4.24, HBA 3, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCSc2ccc(Cl)c(Cl)c2)cc1
InChIKey: VKTZYQSTVSGVEC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 449.38, ALogP 3.65, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CJZCJYPUCACIAU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.4, ALogP 3.32, HBA 4, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: FKDIDCUKBIATHN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.34, ALogP 3.69, HBA 4, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCNCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HUACKZIZFZPSFP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NC/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIKey: KNMAPMDCUMPTBE-NSCUHMNNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.33, ALogP 3.57, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: MKWNWKZQPHCTJB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 446.36, ALogP 3.36, HBA 5, HBD 3, PSA 96.53, QED 0.49
Compound (SMILES): CS(=O)(=O)NC1C=CC(CCC(=O)NNC(=O)Cc2ccc(Cl)c(Cl)c2)=CC1
InChIKey: ZYSNMDZTNMILCO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 446.36, ALogP 2.27, HBA 4, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: BRFSAHREHOBUQM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.33, ALogP 3.15, HBA 4, HBD 4, PSA 116.4, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: XAKGEHHPSWATME-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 430.36, ALogP 3.16, HBA 4, HBD 3, PSA 87.3, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NCCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: DBOUFWRXCYZPIJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 444.38, ALogP 3.92, HBA 4, HBD 3, PSA 87.3, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: NBJDHGPCOSRKPB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 430.31, ALogP 2.76, HBA 4, HBD 3, PSA 104.37, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: POQGXFBIGGEZEM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 456.31, ALogP 2.62, HBA 5, HBD 2, PSA 112.65, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QPFWHHDALKWIKE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.36, ALogP 3.53, HBA 4, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCNCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZODXHEFTTJWNPK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.35, ALogP 3.45, HBA 5, HBD 3, PSA 79.46, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: FQRJEVZKXXYICG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 458.37, ALogP 3.09, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: YVRFSXFVZYSIMZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 456.4, ALogP 3.65, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NC/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DYDYWAUIPSJJSN-NSCUHMNNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.35, ALogP 4.13, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): COc1ccc([C@@H]2Oc3ccccc3C[C@H]2OC(C)=O)cc1OC
InChIKey: IVFZMCVUWOAJHM-MOPGFXCFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.36, ALogP 3.31, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): COc1ccc([C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(C)=O)cc1
InChIKey: FUFFYPVLIHLULJ-MOPGFXCFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 14950 nM (pChEMBL 4.829999923706055)
Descriptors: MW 328.36, ALogP 3.31, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): COc1ccc([C@@H]2Oc3cc(O)ccc3C[C@H]2OC(C)=O)cc1OC
InChIKey: XVMWMBDDCWVPDG-MOPGFXCFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.36, ALogP 3.02, HBA 6, HBD 1, PSA 74.22, QED 0.86
Compound (SMILES): COc1ccc([C@@H]2Oc3ccccc3C[C@H]2OC(C)=O)cc1
InChIKey: AJTHQFDFQAZPKC-MSOLQXFVSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 298.34, ALogP 3.3, HBA 4, HBD 0, PSA 44.76, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1/NMDA 2B (PROTEIN COMPLEX), Mus musculus
UniProt: P35438
Assay: Antagonist activity at mouse recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at rat recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1/NR2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at wild type rat NR1/NR2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2Oc3ccccc3C[C@H]2OC(C)=O)cc1OC
InChIKey: IVFZMCVUWOAJHM-MOPGFXCFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.36, ALogP 3.31, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): COc1ccc([C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(C)=O)cc1
InChIKey: FUFFYPVLIHLULJ-MOPGFXCFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 14950 nM (pChEMBL 4.829999923706055)
Descriptors: MW 328.36, ALogP 3.31, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): COc1ccc([C@@H]2Oc3cc(O)ccc3C[C@H]2OC(C)=O)cc1OC
InChIKey: XVMWMBDDCWVPDG-MOPGFXCFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.36, ALogP 3.02, HBA 6, HBD 1, PSA 74.22, QED 0.86
Compound (SMILES): COc1ccc([C@@H]2Oc3ccccc3C[C@H]2OC(C)=O)cc1
InChIKey: AJTHQFDFQAZPKC-MSOLQXFVSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 298.34, ALogP 3.3, HBA 4, HBD 0, PSA 44.76, QED 0.82
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c([C@](C)(N)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: PPIPOUYCZVENKK-HHHXNRCGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.6, ALogP 3.98, HBA 5, HBD 2, PSA 74.07, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCSCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: JOMYUJCRQDDFAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 554.56, ALogP 5.81, HBA 7, HBD 1, PSA 57.18, QED 0.41
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(S(=O)(=O)N(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: FJJUUDSNFIKAPH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 534.61, ALogP 4.61, HBA 7, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1cccc(F)n1
InChIKey: YRFZDCNXFCWVLF-NJDVURJYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human ERG expressed in CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.39, ALogP 5.05, HBA 5, HBD 1, PSA 80.34, QED 0.45
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1cccnc1
InChIKey: VKKRSBRUGQJKFS-UWELNFAVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human ERG expressed in CHO cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.4, ALogP 4.91, HBA 5, HBD 1, PSA 80.34, QED 0.64
Compound (SMILES): O=c1cc(-c2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: JQBMDYHAADFKSN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.48, ALogP 3.95, HBA 5, HBD 0, PSA 43.06, QED 0.52
Compound (SMILES): Cc1ccccc1-c1ccn(-c2ccc3c(cnn3CCN3CCCC3)c2)c(=O)c1
InChIKey: JVTVPKDCDLMSIW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 398.51, ALogP 4.26, HBA 5, HBD 0, PSA 43.06, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)CN(C)C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: JIRMJXZEKAMOEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 533.97, ALogP 4.57, HBA 7, HBD 1, PSA 111.01, QED 0.39
Compound (SMILES): Cc1ccc2c(C3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: XXWZKIFEDVSRQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 425.58, ALogP 5.13, HBA 4, HBD 0, PSA 38.13, QED 0.46
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)cc31)CCNC2
InChIKey: ASAAKNKHYPJQGZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.44, ALogP 4.66, HBA 4, HBD 1, PSA 38.96, QED 0.51
Compound (SMILES): COc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CNCC5)c(=O)c2)cc1
InChIKey: AHDBPAJCLCZWMX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.47, ALogP 3.65, HBA 5, HBD 1, PSA 48.19, QED 0.59
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccccc4)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LBMRLAUMNYSAST-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 assessed as inhibition of methyl-alpha-D-glucopyranoside uptake by cell based assay
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 440.93, ALogP 3.32, HBA 6, HBD 3, PSA 95.7, QED 0.56
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccc(F)cc4)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DZHGFZVFYGTEGY-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 assessed as inhibition of methyl-alpha-D-glucopyranoside uptake by cell based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 458.92, ALogP 3.46, HBA 6, HBD 3, PSA 95.7, QED 0.54
Compound (SMILES): CN1CCN=C1Cn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21
InChIKey: XJUYCXXYIFQXPT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.48, ALogP 3.11, HBA 7, HBD 0, PSA 64.65, QED 0.49
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCOCC2)c1
InChIKey: HXYLVVVEGCWIII-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 430.51, ALogP 3.1, HBA 7, HBD 0, PSA 61.52, QED 0.45
Compound (SMILES): O=C(O)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: LGCYYLQERLQEPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.28, ALogP 3.41, HBA 2, HBD 3, PSA 81.77, QED 0.52
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4cc(C#N)ccc34)[nH]c2c1
InChIKey: VAJIEBPJVXNWST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 272.31, ALogP 3.89, HBA 2, HBD 2, PSA 68.26, QED 0.55
Compound (SMILES): COc1ccc2cc(-c3n[nH]c4cc(F)ccc34)[nH]c2c1
InChIKey: QZMNZPJJRNJVHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 281.29, ALogP 3.86, HBA 2, HBD 2, PSA 53.7, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1CCc2cc(O)ccc2C(O)C1
InChIKey: RYIXFMHZONNQOV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 1.94, HBA 4, HBD 2, PSA 64.01, QED 0.89
Compound (SMILES): Oc1ccc2c(c1)CCN(C1CCC3(CC1)OCCO3)CC2O
InChIKey: LTIQSZCATDAGAW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.4, ALogP 1.97, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CCN([C@H]1CO[C@H](c3ccccc3)OC1)CC2O
InChIKey: DKUNGJZSUMCVMS-IDAQTIHDSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 2.4, HBA 5, HBD 2, PSA 62.16, QED 0.88
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: XZLCPBLFTOQEGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.33, ALogP 3.29, HBA 3, HBD 1, PSA 54.37, QED 0.94
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: LADSGPJSEDKZJW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.6, ALogP 5.13, HBA 4, HBD 1, PSA 78.84, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: FFWGPBIZCDVLBZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.53, ALogP 3.39, HBA 4, HBD 1, PSA 78.84, QED 0.58
Compound (SMILES): O=C(NCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(F)cc1
InChIKey: GJRFWRKKZWFNQI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.47, ALogP 3.21, HBA 4, HBD 1, PSA 78.84, QED 0.68
Compound (SMILES): O=C(O)CCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: LSBOIRPONDPRBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.39, ALogP 2.51, HBA 4, HBD 1, PSA 87.04, QED 0.9
Compound (SMILES): CC(C)(CNC(=O)C1(O)CCC(F)(F)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: SIVCFZOBMAVEST-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 523.58, ALogP 3.86, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): CC(C)(CNC(=O)C1CCCO1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: KMDJBICPSGCNQO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.54, ALogP 3.1, HBA 5, HBD 1, PSA 88.07, QED 0.72
Compound (SMILES): Cl.O=C(OCc1ccc(C(F)(F)F)cc1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: LZQLZOPTIFAEQH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.27, ALogP 5.38, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): Cl.O=C(OCc1ccccc1)C1(c2ccc(-c3ccccc3)cc2)CCNCC1
InChIKey: CFNOLDARAMSNTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.48, ALogP 4.72, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CC(C)C(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: RTCASLUORPXCNR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 537.93, ALogP 4.03, HBA 7, HBD 2, PSA 115.21, QED 0.4
Compound (SMILES): CCCCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: BLXZSNSXPVRKAJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 551.95, ALogP 4.56, HBA 7, HBD 2, PSA 115.21, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CCO)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: LOBCLUJEPFNFNV-NRFQWKTPSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human NEU4 using 4-MU-NANA as substrate measured every 30 seconds for 60 mins by fluorescence plate reader analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.36, ALogP -3.23, HBA 10, HBD 6, PSA 187.26, QED 0.26
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CCCO)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: KWBLHCGBNNBDAO-PWRGDLIESA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human NEU4 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.39, ALogP -2.84, HBA 10, HBD 6, PSA 187.26, QED 0.25
Compound (SMILES): CN(O)C(=O)c1cc2c(C(=O)N3CCC[C@@H]3CO)cn(Cc3ccc(F)cc3)c2cn1
InChIKey: RZQDOGRXUQWBRQ-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 RF integrase after 50 mins by strand transfer scintillation proximity assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 426.45, ALogP 2.28, HBA 6, HBD 2, PSA 98.9, QED 0.48