lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(Nc1ccc(OC)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: TXSSFFXDNUBDBE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.45, ALogP 5.22, HBA 5, HBD 2, PSA 68.18, QED 0.42
Compound (SMILES): O=C1/C(=C/Nc2nnc(CCCO)[nH]2)c2ccccc2C(=O)N1c1ccccc1Cl
InChIKey: UNFWMGRLVWDOPL-NTCAYCPXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.86, ALogP 3.02, HBA 6, HBD 3, PSA 111.21, QED 0.41
Compound (SMILES): CC(=O)OCc1cncc(Cl)c1C(=O)c1cccc2c(-c3ccnn3C)cc(C)nc12
InChIKey: BGENDLLDJMRBOQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.88, ALogP 4.29, HBA 7, HBD 0, PSA 86.97, QED 0.34
Compound (SMILES): C[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(S(C)(=O)=O)cc2Cl)c1=O
InChIKey: PCCRIKUIHRNNDH-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.75, ALogP 4.32, HBA 6, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: DERMXGZWGLKTNH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 268.34, ALogP 4.26, HBA 4, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): NC1CCN(c2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)C1
InChIKey: CWWOLUDEFWSPOS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.39, ALogP 3.34, HBA 5, HBD 2, PSA 84.38, QED 0.7
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C(C)C)c2n1
InChIKey: DMSVLPBDBXCIAW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 443.55, ALogP 4.5, HBA 6, HBD 1, PSA 81.93, QED 0.45
Compound (SMILES): CCOc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C
InChIKey: HWQYYLDQQJCZIC-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 361.87, ALogP 4.63, HBA 5, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): Cc1cn([C@H](C)C2CC2)c(=O)c(Nc2c(C)cc(Cl)cc2C)n1
InChIKey: YOJJUQUTAWYTMI-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 331.85, ALogP 4.54, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: FQACGFQYYXSHEO-VAWYXSNFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 452.56, ALogP 5.71, HBA 6, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc4ccccc4c3)nc3ccccc23)n[nH]1
InChIKey: PNPJKSYXKMALSP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 383.48, ALogP 5.71, HBA 5, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): COC[C@@H](C)n1cc(Cl)nc(Nc2c(C)cc(C)cc2C)c1=O
InChIKey: DYWGXFSFJDUCMV-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 335.84, ALogP 3.77, HBA 5, HBD 1, PSA 56.15, QED 0.9
Compound (SMILES): O=C(N1CCC2(CCc3ccccc32)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: IZOFFRWQNSMOTN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 351.88, ALogP 4.49, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: JMMLZWNYIVVPOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.13, ALogP 4.25, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(Cc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: TUVMGBLVWBDXJB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.42, ALogP 5.4, HBA 4, HBD 1, PSA 64.35, QED 0.44
Compound (SMILES): CSc1ccc(Cc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: KSQGJFUIOCHWNG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.49, ALogP 6.11, HBA 4, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c(O)c1
InChIKey: ABMIDSDMAXCNFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.47, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.71
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc2c1CCCS(=O)(=O)N2C
InChIKey: WQHZROCXTAISEJ-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 618.72, ALogP 4.34, HBA 6, HBD 4, PSA 110.77, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOCC2)cc(N2CCCCS2(=O)=O)c1
InChIKey: GSMXCHRMEXPRGE-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 544.72, ALogP 2.52, HBA 7, HBD 4, PSA 120, QED 0.34
Compound (SMILES): CCCC(C(=O)c1ccc(N)c(I)c1)N1CCCC1
InChIKey: OCJJDONQQSQZLT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.25, ALogP 3.32, HBA 3, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC(F)(F)F)cc2c1CCCS(=O)(=O)N2C
InChIKey: CXEAEKCTSODPSS-LADGPHEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 556.65, ALogP 3.07, HBA 6, HBD 4, PSA 110.77, QED 0.32
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90 under reducing conditions in presence of TECP
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(C)cccc2Cl)c1=O
InChIKey: SVZHRHXYKGKQRK-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 352.27, ALogP 4.96, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): O=C1C=Cc2ccccc2/C1=C/NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIKey: ZDKIDXNJJUMKII-XFXZXTDPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.71, ALogP 4.07, HBA 4, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): CCOc1cc(C)c(Nc2nc(Cl)cn([C@@H](COC)C3CC3)c2=O)cc1C
InChIKey: MMZVSBHXIIOUOF-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.9, ALogP 4.25, HBA 6, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): O=C(O)c1cccc(/C=N/Cc2ccccc2)c1
InChIKey: QCMWNUBKRQECTC-LFIBNONCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 3, HBA 2, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCc1ccc(I)cc1
InChIKey: SNCJYMNXLIZYEJ-RWDVLYHFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.41, ALogP 4.58, HBA 3, HBD 3, PSA 66.48, QED 0.22
Compound (SMILES): Cl.O=c1n(C(CO)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: HFXPIFNAGAJYQT-GGTCQWKLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 425.57, ALogP 2.79, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccccc1C(=O)O
InChIKey: QCLRLHJAKXQKSY-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of [19F]-Methyl (S)-2-((2-((3-(Trifluoromethoxy)phenyl)carbamoyl)-pyrrolidine-1-carboxamido)methyl)benzoate from recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in Escherichia coli Rosetta by 19F NMR spectroscopic analysis
Measurement: Kd = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 270.29, ALogP 2.71, HBA 2, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): Cn1cccc1C(=O)NCCc1ccc(OCCN2CCCC2)c(Br)c1
InChIKey: XYDVLXYJOHGIMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.35, ALogP 3.23, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNc4ccc(OC)cc4)cc13)NS(=O)(=O)CCC2
InChIKey: PZOWVJSFRDNGMG-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 576.72, ALogP 4.17, HBA 7, HBD 4, PSA 121.69, QED 0.22
Compound (SMILES): Cc1cc(-c2cncn2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: GICZPNOMQLRGSD-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.28, ALogP 5.22, HBA 5, HBD 0, PSA 52.83, QED 0.47
Compound (SMILES): Cc1cc(-c2nccn2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: WAHYKWXVUXWYAV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.28, ALogP 5.22, HBA 5, HBD 0, PSA 52.83, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)N(C)C2CCCCC2)c(C(=O)O)c1
InChIKey: ZUTXOWZQOOETCR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 290.36, ALogP 3.49, HBA 2, HBD 2, PSA 69.64, QED 0.89
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: CXRCFQKCULIFAC-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): O=[N+]([O-])OC1CC(O)C(O[N+](=O)[O-])CC1O
InChIKey: XGQLIAIBANXQEV-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 238.15, ALogP -1.34, HBA 8, HBD 2, PSA 145.2, QED 0.45
Compound (SMILES): Cc1cc(-c2nncn2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: NIPFZAQPVYPKMJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.27, ALogP 4.62, HBA 6, HBD 0, PSA 65.72, QED 0.5
Compound (SMILES): CC(C)CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: LRDJLTAHLHTZGY-GGAORHGYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.49, ALogP 4.39, HBA 3, HBD 0, PSA 30.27, QED 0.82
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-YYHZLDICSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: YJOAFZBDECYIKB-UYNZSIRJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 603.7, ALogP 3.87, HBA 7, HBD 3, PSA 124.22, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: IFADQYXYNMCYQZ-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 588.69, ALogP 3.44, HBA 7, HBD 4, PSA 141.01, QED 0.16
Compound (SMILES): Cc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)[n+](Cc3ccc4ccccc4c3)c2s1.O=C([O-])C(F)(F)F
InChIKey: MYTTVAMSBJDWCJ-GXUZKUJRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic FLIPR assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 676.82, ALogP 6.12, HBA 7, HBD 4, PSA 125.05, QED 0.1
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: DSNRGNKZNJTMAH-JXPUCNARSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 598.68, ALogP 3.73, HBA 7, HBD 3, PSA 138.78, QED 0.24
Compound (SMILES): Cc1ccc([C@H]2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-HNCPQSOCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-]
InChIKey: NCCWAKZSUDBIFO-KSFVCJPHSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 586.9, ALogP 6.5, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc(F)cc3)C2)cc1.[I-]
InChIKey: MULHJPPLPOONQR-YOZJSLMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 563.65, ALogP 3.98, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): C=CC[N+]1(Cc2cccc(O)c2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C1.[I-]
InChIKey: VCQOIIBIEPQYAA-NSZULBDUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 615.75, ALogP 4.88, HBA 6, HBD 5, PSA 136.99, QED 0.11
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(F)cc3)C2)cc1.[I-]
InChIKey: BLEOSRYRMWBYNE-GBUJFNHDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 577.68, ALogP 4.37, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: LVEKZLJAWFLJNQ-BRNFCIBVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 677.78, ALogP 5.09, HBA 7, HBD 3, PSA 132.06, QED 0.11
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N+](C)(Cc4ccc(O)cc4)C3)cc2)n1.[I-]
InChIKey: KBJPPKSFFDIUDK-RFRXDZATSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 585.69, ALogP 4.11, HBA 7, HBD 5, PSA 149.61, QED 0.19
Compound (SMILES): Cc1ccc(C2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): Cc1ccc([C@@H]2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-PPHPATTJSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1.O=C([O-])C(F)(F)F
InChIKey: YBEYGDJWJWOQAQ-UQIIZPHYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 544.74, ALogP 4.11, HBA 4, HBD 2, PSA 47.61, QED 0.42
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)s1.[I-]
InChIKey: ASIDMQKXUIKLCY-ZIIGJBQBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 595.74, ALogP 4.38, HBA 7, HBD 5, PSA 136.99, QED 0.17
Compound (SMILES): CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)cc1.[I-]
InChIKey: LGMGQBHYUNQXHA-RVMAVJEGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 588.73, ALogP 3.89, HBA 5, HBD 6, PSA 139.79, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: YEVPWEXYCSXNFL-VNOCRLHUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 641.67, ALogP 4.88, HBA 6, HBD 3, PSA 114.99, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: QOWCZPCRIOUVQI-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 608.12, ALogP 4.51, HBA 6, HBD 3, PSA 114.99, QED 0.23
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.[Cl-]
InChIKey: RLJKFAMYSYWMND-GRTNUQQKSA-M
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 382.39, ALogP 2.73, HBA 6, HBD 0, PSA 63.22, QED 0.56
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIKey: JRRNZNSGDSFFIR-UHFFFAOYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-QCBZKDDCSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: OXNNJOPPFIDIDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 425.51, ALogP 4.74, HBA 4, HBD 1, PSA 43.6, QED 0.47
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)F)cc31)N(C)S(=O)(=O)CC2
InChIKey: XQBSYJKOKFDCEX-NZQKXSOJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 534.63, ALogP 2.54, HBA 6, HBD 3, PSA 103.67, QED 0.37
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2
InChIKey: RSFSVTXVNZOHJN-NZQKXSOJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.62, ALogP 2.84, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): O=C(O)c1cccc2c(=O)c3ccccc3[nH]c12
InChIKey: BATAOFZEDHPRTM-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 127000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 239.23, ALogP 2.38, HBA 2, HBD 2, PSA 70.16, QED 0.64
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VFTAGJFGUKLKPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human 50 residues truncated cytoplasmic domain of phosphorylated VEGFR2 E990V mutant expressed in baculovirus/insect expression system assessed as reduction in NADH oxidation using poly(E4Y1) as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.39, ALogP 4.79, HBA 3, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccc(Cl)c1)C(=O)c1cn(C)cn1
InChIKey: GGOFKOFOQJFNFE-FVQHAEBGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 2.52, HBA 4, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccc(C)cc23)c2ccccc21
InChIKey: AYSKEJYDZUJEIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.45, ALogP 6.05, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): O=C(/C=C/C=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: ZKTDNDPZXGIREF-REZHQCRGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 265.31, ALogP 3.43, HBA 2, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(C)c3ccccc23)c2ccccc21
InChIKey: HUKJQMKQFWYIHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 1.199 nM (pChEMBL 8.920000076293945)
Descriptors: MW 355.48, ALogP 6.52, HBA 2, HBD 0, PSA 22, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: FXNPBRHKCIZIAB-ZUVMSYQZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 295.34, ALogP 3.44, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccc(O)cc2)c1)NO
InChIKey: PEUKSPCAHSCJAC-RUDMXATFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: MUQJGEYBBHCTJB-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.54, ALogP 3.21, HBA 6, HBD 4, PSA 90.82, QED 0.35
Compound (SMILES): CCCc1ccc(C(=O)c2cn(CCC)c3ccccc23)c2ccccc12
InChIKey: BMOMWXXAVVSIRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 9.594 nM (pChEMBL 8.020000457763672)
Descriptors: MW 355.48, ALogP 6.39, HBA 2, HBD 0, PSA 22, QED 0.37
Compound (SMILES): CCCn1cc(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21
InChIKey: NDMJIRUJOQIHLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 341.45, ALogP 6, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccc(CC)cc23)c2ccccc21
InChIKey: NLUGKAUYCBHVKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 369.51, ALogP 6.78, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(CCCC)c3ccccc23)c2ccccc21
InChIKey: MZJYEWXYEBBSAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 6.501 nM (pChEMBL 8.1899995803833)
Descriptors: MW 411.59, ALogP 7.87, HBA 2, HBD 0, PSA 22, QED 0.2
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CN)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: PWIGDOOGMSIMEI-VZYDHVRKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 566.71, ALogP 1.67, HBA 7, HBD 5, PSA 171.47, QED 0.18
Compound (SMILES): CCOC1CCC/C1=C\c1ccc(Cl)cc1
InChIKey: VORGMCXCJIDOMV-ZRDIBKRKSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21
Measurement: Ki = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 236.74, ALogP 4.31, HBA 1, HBD 0, PSA 9.23, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
InChIKey: XBWLJRIQVBWALY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 385.51, ALogP 6.61, HBA 3, HBD 0, PSA 31.23, QED 0.25
Compound (SMILES): O=C(O)C1(c2ccccc2)CCCC1
InChIKey: RHPCYZLXNNRRMB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21
Measurement: Ki = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 190.24, ALogP 2.58, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: RKGYJVASTMCSHZ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Cherry picks 2. (Class of assay: confirmatory) [Related pubchem assays: 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (NOX1 inhibitors)), 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 267.27, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): C[N+]1(CCNC(=O)c2cnc3c4c(cccc24)-c2ccccc2C3=O)CCCCC1.[I-]
InChIKey: VFCJYEKCSSECER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.5, ALogP 3.81, HBA 3, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccn2)cc1
InChIKey: SBKAQMPPKOPHSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 466.6, ALogP 4.79, HBA 4, HBD 1, PSA 87.57, QED 0.49
Compound (SMILES): Cn1ccnc1CS(=O)(=O)N(Cc1ccc(C(C)(C)C)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: TWMSTAGKFBLOEQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 485.61, ALogP 3.71, HBA 6, HBD 1, PSA 101.73, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2nccs2)cc1
InChIKey: WVDZQCYXZZHZIL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 472.63, ALogP 4.85, HBA 5, HBD 1, PSA 87.57, QED 0.48
Compound (SMILES): Cc1csc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1
InChIKey: NBMFKJACAZPWPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 319.39, ALogP 4.2, HBA 6, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)n1
InChIKey: HNHRWNUXTCATSG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3c(C)csc3n2)n1
InChIKey: BJZUHYVPTMBWIY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 333.42, ALogP 4.51, HBA 6, HBD 1, PSA 63.59, QED 0.6
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCc6c(C)cc(C)cc6C)c(O)c(O)cc5c4O)c(C)cc23)c(C)c1
InChIKey: RBEVOAVIETWZMX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 728.84, ALogP 8.22, HBA 8, HBD 8, PSA 179.58, QED 0.08
Compound (SMILES): Cc1cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c1O
InChIKey: GWXWVWQUYKMTOZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 741.62, ALogP 8.8, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)n1
InChIKey: VCSWHHJKIBZJAS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 486.33, ALogP 4.31, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): Cc1cc(-c2conc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: YAAGDZPDTHBJBA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.26, ALogP 5.79, HBA 5, HBD 0, PSA 61.04, QED 0.43
Compound (SMILES): O=C(/C=C/c1cc(O)cc2c1[C@H](C(O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YLSNESYAOIRZEA-AVPWDRFWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40) aggregation (unknown origin)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 720.64, ALogP 3.13, HBA 14, HBD 10, PSA 281.2, QED 0.04
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Cl)c1
InChIKey: MIMKNLQHPAODPM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 451.79, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccncc3)n2)cc1
InChIKey: PGYJINWZLJSDIT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.53, ALogP 4.81, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)NCN2C[C@@H]1COP(=O)(O)CO1
InChIKey: KKWHQBVJXYTUHZ-RXMQYKEDSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 8.5 by spectrophotometric assay
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 303.21, ALogP -0.9, HBA 8, HBD 4, PSA 142.8, QED 0.51
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OC2(C(=O)O)CCC2)c1
InChIKey: NEIOEHYODVHBBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 557.95, ALogP 7.17, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3SCC(=O)N(C)C)c2n1
InChIKey: BKFZIYZKRHILKM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 482.01, ALogP 4.75, HBA 7, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3ccccc3=O)c2n1
InChIKey: IKXBHTSFNHQQJK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 471.95, ALogP 4.78, HBA 7, HBD 0, PSA 74.83, QED 0.36
Compound (SMILES): Cc1cc(Nc2nc(Sc3c(Cl)cccc3Cl)nc3ccccc23)n[nH]1
InChIKey: GYZHPLHOIMYBJI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1C
InChIKey: MIPWAABDGPOHJQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  562 nM (pChEMBL 6.25)
Descriptors: MW 242.28, ALogP 2.65, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1ccc(Nc2nc3cc(C(=O)Nc4ccccc4OC)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: VAWCTEFOFOYPQA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.55, ALogP 7.12, HBA 6, HBD 2, PSA 77.41, QED 0.22
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: HZLFFNCLTRVYJG-WWGOJCOQSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human recombinant SMO expressed in mouse C3H10T1/2 cells assessed as inhibition of association of BODIPY-cyclopamine
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 504.78, ALogP 5.03, HBA 4, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): C[C@H](C(=O)NCCc1ccc(O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: COWWJJYAVDPTMJ-KRWDZBQOSA-N
Target: Zinc finger protein GLI2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10070
Assay: Inhibition of exogenously transfected human Gli2 delta-N-mediated transcriptional activity in mouse C3H10T1/2 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.45, ALogP 4.09, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccn1
InChIKey: QFORJOQLCRHFAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1Cl
InChIKey: PVSOSEFQZZHTGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93