lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[Cl-]
InChIKey: MHQOURYMHSSLDM-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  33765.31 nM (pChEMBL 4.4720001220703125)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: SKHLQEYQHYUBHY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21.[I-]
InChIKey: FDNJYUHIYBSXFI-UHFFFAOYSA-M
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 7.12, QED 0.6
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[Cl-]
InChIKey: MHQOURYMHSSLDM-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12846 nM (pChEMBL 4.890999794006348)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: SKHLQEYQHYUBHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21.[I-]
InChIKey: FDNJYUHIYBSXFI-UHFFFAOYSA-M
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 7.12, QED 0.6
Compound (SMILES): COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: SKHLQEYQHYUBHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21.[I-]
InChIKey: FDNJYUHIYBSXFI-UHFFFAOYSA-M
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  55920 nM (pChEMBL 4.251999855041504)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 7.12, QED 0.6
Compound (SMILES): COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: SKHLQEYQHYUBHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: SKHLQEYQHYUBHY-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c4c(c3c2)CCNC4=O)CC1
InChIKey: YIMUYPNUNRVCQR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.43, ALogP 2.71, HBA 3, HBD 2, PSA 57.36, QED 0.91
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCNC2=O)CC1
InChIKey: AJUFRGDVXUPOOW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.94
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCCNC2=O)CC1
InChIKey: AKYDPJMTCVQONP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.46, ALogP 3.03, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccncc3)nc2c1
InChIKey: TUGHCMGSFGUECE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.36, ALogP 5.4, HBA 4, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3cccnc3)nc2c1
InChIKey: GRNIBBYJCDZHSL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.36, ALogP 5.4, HBA 4, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIKey: FIVZLAMKROFZLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.838 nM (pChEMBL 9.079999923706055)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: RVISYUPDXKKJLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.0141 nM (pChEMBL 10.850000381469727)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIKey: QNYPKNGYEMSOEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: NUHXXOFRYNFFKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): c1ccc(N2CCc3oc(-c4ccccn4)nc3C2)cc1
InChIKey: HPJPLLWRGHKXHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 277.33, ALogP 3.3, HBA 4, HBD 0, PSA 42.16, QED 0.72
Compound (SMILES): CCCCCCCCn1cc(CN(CCC)CCC)c2cc(-c3cccc(C)c3)ccc21
InChIKey: PYRKQGOMDGYGRH-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.7, ALogP 8.6, HBA 2, HBD 0, PSA 8.17, QED 0.23
Compound (SMILES): CCCCCCCCn1cc(CN(C)C(C)C)c2cc(-c3cccc(C)c3)ccc21
InChIKey: MQXVHVDSPINEKL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.64, ALogP 7.82, HBA 2, HBD 0, PSA 8.17, QED 0.3
Compound (SMILES): N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: SXYLSTFTOJZUGU-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.89, ALogP 2.5, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: NGVSHWHRVJKJGY-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.34, ALogP 3.16, HBA 5, HBD 1, PSA 75.35, QED 0.69
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: GBBWFHPTHGVTTM-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.94, ALogP 2.71, HBA 5, HBD 2, PSA 91.14, QED 0.66
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1
InChIKey: FWJTWPCUYOVBNF-OAHLLOKOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.32, ALogP 2.48, HBA 5, HBD 2, PSA 91.14, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(C(F)(F)F)C(F)(F)F
InChIKey: LRQKUNQOXNAYLJ-FAAAOKLOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 13551.89 nM (pChEMBL 4.869999885559082)
Descriptors: MW 480.46, ALogP 6.76, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: IBZDOZONMHEFDR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 343.35, ALogP 3.23, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: VCRMYMGEPNRPIC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 443.36, ALogP 4.5, HBA 2, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)c(OCCF)c2)CC1
InChIKey: BKNYFIGOAVIZIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes
Measurement: Ki = 0.215 nM (pChEMBL 9.670000076293945)
Descriptors: MW 352.45, ALogP 3.29, HBA 5, HBD 1, PSA 64.79, QED 0.55
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc([N+](=O)[O-])c(N)c3c2OCCO3)CC1
InChIKey: AEUGQTCHMZAAES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 393.44, ALogP 2.62, HBA 8, HBD 1, PSA 117.16, QED 0.33
Compound (SMILES): Cc1ccccc1-c1ccc(NC[C@H]2CC[C@]3(CC2)CN(c2cccnn2)C(=O)O3)nn1
InChIKey: JILQBKRRPQHDLF-XZMJRDFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 430.51, ALogP 4.24, HBA 7, HBD 1, PSA 93.13, QED 0.65
Compound (SMILES): Cc1cccc(-c2ccc(NC[C@H]3CC[C@]4(CC3)CN(c3cccnn3)C(=O)O4)nc2)n1
InChIKey: BEULKHHGQRAYTK-XZMJRDFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 430.51, ALogP 4.24, HBA 7, HBD 1, PSA 93.13, QED 0.65
Compound (SMILES): COc1ncc(-c2nc3c(C)nc(N)nc3n(C(C)C)c2=O)cn1
InChIKey: SIVDPZUZLRJEIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 327.35, ALogP 1.12, HBA 9, HBD 1, PSA 121.7, QED 0.76
Compound (SMILES): COc1cc(-c2nc3c(C)nc(N)nc3n(C(C)C)c2=O)ccn1
InChIKey: CMZBOXXWEBRAOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 326.36, ALogP 1.73, HBA 8, HBD 1, PSA 108.81, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)N[C@H](CN5CCOCC5)c5ccccc5)sc34)cc2)CC1
InChIKey: APULUFKDCXQRIE-RUZDIDTESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 573.72, ALogP 3.43, HBA 8, HBD 3, PSA 105.83, QED 0.3
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)NCc3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ALRLAFCAGBGISV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.55, ALogP 3.64, HBA 6, HBD 3, PSA 99.35, QED 0.41
Compound (SMILES): CN(C)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: UPUZEZAWKYBLBL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.47, ALogP 2.64, HBA 6, HBD 2, PSA 93.25, QED 0.74
Compound (SMILES): CC(C)NCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: WJSGSVHZTQIGQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 443.5, ALogP 3.08, HBA 6, HBD 3, PSA 102.04, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: KGKPSDXDDIJGRA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451.6, ALogP 3.54, HBA 6, HBD 0, PSA 82.23, QED 0.45
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)C1CC1)c1ccc(C#N)cc1
InChIKey: XFFWOIGDSJUTPZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.58, ALogP 3.29, HBA 6, HBD 0, PSA 82.23, QED 0.47
Compound (SMILES): Cl.c1ccc(Nc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: VOWWMNAHQCWRRN-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 269.35, ALogP 2.96, HBA 4, HBD 2, PSA 46.18, QED 0.88
Compound (SMILES): Cl.c1ccc(CNc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: HRMMNGRWSQRPNZ-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 283.38, ALogP 2.82, HBA 4, HBD 2, PSA 46.18, QED 0.86
Compound (SMILES): CCN(c1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: AAHSNVCFNUBEDA-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human nAChR alpha4beta2 in human SH-EP1 cells assessed as induction in rubidium efflux
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 297.4, ALogP 3.37, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ncc(C(C)(C)C)o2)CCCCC1
InChIKey: GRQMATBKELVAAS-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.57, ALogP 4.11, HBA 5, HBD 3, PSA 87.39, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2nc(C(C)(C)C)co2)CCCCC1
InChIKey: UKJHEEXOWGVLDU-LEWJYISDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 12170 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.57, ALogP 4.11, HBA 5, HBD 3, PSA 87.39, QED 0.55
Compound (SMILES): CNC(=O)c1cccc(-c2nc(Nc3cccc(OC)c3)c3cnn(C)c3n2)c1
InChIKey: SONGRKPPTQGLQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 388.43, ALogP 3.14, HBA 7, HBD 2, PSA 93.96, QED 0.55
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc(NC(C)=O)c3)nc3c2cnn3C)c1
InChIKey: FLORCLARODPUNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.43, ALogP 3.74, HBA 7, HBD 2, PSA 93.96, QED 0.54
Compound (SMILES): CNc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: CKDYACSCRUTGHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 426.59, ALogP 3.54, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): CN(C)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: DITHSWKFXOPMHH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.59, ALogP 2.9, HBA 9, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: JAEOMAZCAGUYJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.52, ALogP 3.94, HBA 7, HBD 2, PSA 117.16, QED 0.59
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(C(N)=O)cc3)CC2)ncc1Br
InChIKey: JLHZDKWPASMSGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 521.42, ALogP 4.7, HBA 7, HBD 2, PSA 117.16, QED 0.48
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIKey: NPOCSRYOCANNPT-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.38, ALogP 3.48, HBA 6, HBD 2, PSA 76.9, QED 0.69
Compound (SMILES): NC(=O)c1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: MKIUMXKJOUBICH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 454.4, ALogP 2.88, HBA 6, HBD 2, PSA 82.69, QED 0.69
Compound (SMILES): Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
InChIKey: UVLBAPBHAHFJSY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.77, ALogP 4.51, HBA 5, HBD 2, PSA 96.21, QED 0.41
Compound (SMILES): NC(=O)Nc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: GQRHTJLEIISGKP-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.64, ALogP 3.85, HBA 8, HBD 4, PSA 125.63, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: FYHRQQABWWQSSJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 517.66, ALogP 4.32, HBA 8, HBD 3, PSA 99.61, QED 0.3
Compound (SMILES): OCCN(CC(O)COc1ccccc1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: UWJOHHZPBVBGHG-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.66, ALogP 4.06, HBA 8, HBD 2, PSA 81.95, QED 0.34
Compound (SMILES): CC(=O)N(CC(O)COc1ccccc1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: VWWSCDYAHVIPDJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.64, ALogP 4.62, HBA 7, HBD 1, PSA 78.79, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(O)cc1
InChIKey: ZBYUKWLHYYJBNE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 515.57, ALogP 4.56, HBA 9, HBD 1, PSA 102.6, QED 0.36
Compound (SMILES): CCCc1c(-c2nc(C3CCCC3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: DFLCDDOFQUFQBZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 529.64, ALogP 5.67, HBA 9, HBD 0, PSA 94.99, QED 0.27
Compound (SMILES): CCN(CC)CCCOc1ccccc2c(/C=C3\C(=O)Nc4ccc(F)c(F)c43)cc(C)c1-2
InChIKey: XCEMPNUWBSTITL-SILNSSARSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.53, ALogP 5.98, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ccc(F)c(F)c32)c2ccccc(OCCCN3CCOCC3)c1-2
InChIKey: GWRSJXLJZMPWFN-SILNSSARSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.51, ALogP 4.97, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4ccc(Br)cc43)C2)n1C
InChIKey: HCMQQWOQIHLJGQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.46, ALogP 4.61, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5ccc(Cl)cc54)C3)n2C)s1
InChIKey: HXLACIAZOWDZEP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 474.1, ALogP 5.28, HBA 7, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): O=C(c1ccccc1)c1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: LUNLJDDDZUHJRI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 350.38, ALogP 4.18, HBA 5, HBD 0, PSA 60.15, QED 0.46
Compound (SMILES): N#Cc1c[nH]n2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: YNLBZOUKMDFTLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 13650 nM (pChEMBL 4.869999885559082)
Descriptors: MW 327.27, ALogP 0.67, HBA 6, HBD 3, PSA 123.28, QED 0.65
Compound (SMILES): Cn1ccc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21
InChIKey: RFGDZTYBSXLUDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.29, ALogP 0.81, HBA 6, HBD 2, PSA 88.63, QED 0.75
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c3ccccc3[nH]n2c(=O)c1O
InChIKey: UYGJVGGKZNROJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.33, ALogP 1.95, HBA 5, HBD 3, PSA 99.49, QED 0.52
Compound (SMILES): C#CCOc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(CC)CC)cc1
InChIKey: VHENJOBTWCOIPN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 390.49, ALogP 3.44, HBA 5, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccn(C(F)F)c(=O)c1
InChIKey: XKMLYOGTLFCDCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.34, ALogP 2.83, HBA 6, HBD 1, PSA 90.53, QED 0.72
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCC2)c1
InChIKey: ALLBEOBPSZQTFY-IZZQQSIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.46, ALogP 3.49, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): CC(C)(c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: VSDXEUDHEKJAHN-CEQLMSFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 13266 nM (pChEMBL 4.880000114440918)
Descriptors: MW 364.49, ALogP 4.1, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): COc1ccc(-n2c(C)cc(CNCc3ccc(CN(C)C)cc3)c2C)cc1
InChIKey: AJJRHQGMKZXYKY-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of OSC
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.53, ALogP 4.45, HBA 4, HBD 1, PSA 29.43, QED 0.63
Compound (SMILES): CN(C)Cc1ccc(CNCc2cnn(-c3ccccc3)n2)cc1
InChIKey: FNPQROHFDGOBPL-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of OSC
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.43, ALogP 2.62, HBA 5, HBD 1, PSA 45.98, QED 0.73
Compound (SMILES): Cc1ccccc1-n1nc(C)c(-c2cc(F)c3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIKey: NOWOPOVWIVWOBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 453.48, ALogP 5.68, HBA 6, HBD 2, PSA 92.93, QED 0.36
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@@H](N)C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMHQSZGZHCBTQY-CNUJNCEHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.48, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): CCCSc1nnc2c(n1)O[C@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIKey: XEPXOWICMRPZIB-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 450.52, ALogP 4.41, HBA 8, HBD 0, PSA 94.51, QED 0.32
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1cc(OC(C)=O)ccc1Cl)N(C(C)=O)c1ccccc1-2
InChIKey: YALZTANLYRODQL-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 470.94, ALogP 4.67, HBA 8, HBD 0, PSA 94.51, QED 0.31
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIKey: ZYQFRLDJRFITRT-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 367.43, ALogP 3.04, HBA 7, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2
InChIKey: NRVKEIPDOWMYBT-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.51, ALogP 4.46, HBA 7, HBD 0, PSA 68.21, QED 0.61
Compound (SMILES): CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(OC)cc1OC
InChIKey: RDPCDIUOTRRKHN-QFIPXVFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.54, ALogP 4.5, HBA 8, HBD 0, PSA 86.67, QED 0.51
Compound (SMILES): CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccs1
InChIKey: VJTATNOPIPTWQF-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 398.51, ALogP 4.55, HBA 7, HBD 0, PSA 68.21, QED 0.6
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)N(C(C)=O)c1ccccc1-2
InChIKey: JMRSNZJJJAQZJB-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.51, ALogP 4.11, HBA 8, HBD 0, PSA 86.67, QED 0.55
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccc(OCc3ccccc3)cc1)N(C(C)=O)c1ccccc1-2
InChIKey: ZMNMQJJTADRAMG-SANMLTNESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 484.58, ALogP 5.67, HBA 7, HBD 0, PSA 77.44, QED 0.33
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)ncn2)s1
InChIKey: RCFOEJONWGDCGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 330.84, ALogP 4.74, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(N)n2)s1
InChIKey: DIELJEQOYPDCJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.86, ALogP 4.32, HBA 6, HBD 2, PSA 76.72, QED 0.74
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(N(C)C)n2)s1
InChIKey: ICEIOGQLXCVBJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.91, ALogP 4.81, HBA 6, HBD 1, PSA 53.94, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1Cl
InChIKey: YTLKLVQMVKRXLX-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 366.8, ALogP 4.14, HBA 4, HBD 0, PSA 62.88, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: STFHOSGUWJJTBC-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 332.36, ALogP 3.49, HBA 4, HBD 0, PSA 62.88, QED 0.67
Compound (SMILES): COc1cc(N(C)C)cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1C
InChIKey: MZNBQHLIRSXJIX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 357.45, ALogP 3.65, HBA 5, HBD 0, PSA 58.85, QED 0.53
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(C)C2=O)CC1
InChIKey: ZMIWBFCFIBJHCH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.46, ALogP 2.98, HBA 4, HBD 0, PSA 37.71, QED 0.86
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(C(C)C)C2=O)CC1
InChIKey: SMRRGJLLFFKDID-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.51, ALogP 3.76, HBA 4, HBD 0, PSA 37.71, QED 0.82
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(Oc3cccnc3)nc2c1
InChIKey: FDAIKHFUTBLWCS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.36, ALogP 5.53, HBA 5, HBD 1, PSA 56.27, QED 0.35
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3nccs3)nc2c1
InChIKey: NIHMUEQQAUFMDD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.39, ALogP 5.46, HBA 5, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: NNTYWLSMUTYNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.0504 nM (pChEMBL 10.300000190734863)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: WMTJVDAYQLPIMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: KGJDHBDNYIVRSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 0.891 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccccc45)CC3)c(Cl)c21
InChIKey: ZWIOIIOCCRESNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.786 nM (pChEMBL 9.109999656677246)
Descriptors: MW 435.95, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2F)c2ccc(OC(F)(F)F)cc21
InChIKey: JISCGXAXYYVNGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 415.34, ALogP 5.12, HBA 3, HBD 0, PSA 46.61, QED 0.44
Compound (SMILES): N#Cc1cccc(N2CCc3oc(-c4ccccn4)nc3C2)c1
InChIKey: HQBVAJAFUUNQDF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 302.34, ALogP 3.17, HBA 5, HBD 0, PSA 65.95, QED 0.73
Compound (SMILES): CCCCCCCCn1cc(CN2CCCC2)c2cc(-c3cccc(C)c3)ccc21
InChIKey: CPBXFDZJSXDWTE-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.63, ALogP 7.57, HBA 2, HBD 0, PSA 8.17, QED 0.32
Compound (SMILES): CCCCCCCCn1cc(CN2CCCCC2)c2cc(-c3cccc(C)c3)ccc21
InChIKey: FGULRJPZHAIRPU-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.65, ALogP 7.96, HBA 2, HBD 0, PSA 8.17, QED 0.3
Compound (SMILES): N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: MTTGHHGIRDNBKA-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 430.34, ALogP 3.16, HBA 5, HBD 1, PSA 75.35, QED 0.69
Compound (SMILES): N[C@H](Cc1ccc(F)c(F)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: JBPUSTGKCDMWNG-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.43, ALogP 2.13, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](CN)Cc4ccc(Cl)cc4)CC3)c12
InChIKey: AZNVXQYYCANOTA-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.93, ALogP 2.39, HBA 5, HBD 2, PSA 91.14, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: QXQSOKYJCXQSQX-FAAAOKLOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 3126.08 nM (pChEMBL 5.5)
Descriptors: MW 480.46, ALogP 6.76, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: KUMQDHQANMTOKO-IEPWSMHYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 494.49, ALogP 7.15, HBA 2, HBD 2, PSA 40.46, QED 0.34
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)CC1
InChIKey: XAQLMKIBDYYCHD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.39, ALogP 4.81, HBA 2, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: AAJMQTLFRTZCJK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 359.35, ALogP 3.11, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): N[C@]1(C(=O)O)C2C[C@H](C[C@H]2CCc2ccccc2)[C@@H]1C(=O)O.O=C(O)C(F)(F)F
InChIKey: GFHFARVKRLMSEI-FUTUWDLBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.36, ALogP 1.76, HBA 3, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccc(-c4ncccc4F)cn3)CC2)CN1c1cccnn1
InChIKey: ZFALETKFPHQPEV-QXONSOMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 434.48, ALogP 4.07, HBA 7, HBD 1, PSA 93.13, QED 0.65
Compound (SMILES): Cc1ccc(-c2nc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
InChIKey: FDYCDLMAMJYKQV-WKILWMFISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 410.48, ALogP 1.94, HBA 9, HBD 2, PSA 129.04, QED 0.65
Compound (SMILES): Cc1nc(N)nc2c1nc(-c1cc[nH]n1)c(=O)n2C1CCOCC1
InChIKey: JFQAJQVVYSVHIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 327.35, ALogP 0.82, HBA 8, HBD 2, PSA 124.6, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2s1)c1ccccc1
InChIKey: IUPILHVNVACNFX-MRXNPFEDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.57, ALogP 4.2, HBA 6, HBD 3, PSA 99.35, QED 0.39
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): NC(=O)c1c(NC(=O)Cn2cc(CNC3CC3)c(C(F)(F)F)n2)sc2c1CCCC2
InChIKey: JGHBPNBQOJRAQU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.48, ALogP 2.83, HBA 6, HBD 3, PSA 102.04, QED 0.61
Compound (SMILES): COCCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: DWAMRDOLBKMLPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.49, ALogP 2.32, HBA 7, HBD 3, PSA 111.27, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: KVSBKADBGNYQLF-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human nAChR alpha4beta2 in human SH-EP1 cells assessed as induction in rubidium efflux
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 297.4, ALogP 2.85, HBA 4, HBD 1, PSA 37.39, QED 0.89