lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Oc3ccccc3)ncc1CC2
InChIKey: GYDZFEKAOMUPJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 412.45, ALogP 3.61, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1cc(Cl)cc(Cl)c1
InChIKey: XTODZJUOAIDVMV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.3, ALogP 4.65, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC(C)(C)c1ccccc1
InChIKey: AAEDHMXIOGFEHG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.46, ALogP 4.08, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC1CCCCCC1
InChIKey: MTDAFCTXLJJYAT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.46, ALogP 3.87, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): Cc1cccnc1CNC(=O)Cc1c(C)nn(-c2ccccc2)c1C
InChIKey: ZEXOCLSEKVBOSB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 3.05, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)Cc1ccc(F)cc1Cl
InChIKey: IFEPLNWGALSDIX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.87, ALogP 4.48, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: XRZOULQZLDILQH-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response after 30 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 396.44, ALogP 2.04, HBA 6, HBD 4, PSA 103.81, QED 0.51
Compound (SMILES): CCc1ccc(CC)c2c1CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: SARQODHPNUVLSS-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response after 30 mins
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.5, ALogP 3.15, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncnc3[nH]c(Cc4ccc(Cl)cc4Cl)cc23)c1
InChIKey: KREFSQWWLAZRAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 437.25, ALogP 6.62, HBA 3, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccccc3)C3=C(N=4)c4ccccc4CC3)o2)c1
InChIKey: NQSXJKINEHOBTF-IMRQLAEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 530.61, ALogP 5.28, HBA 6, HBD 1, PSA 84.8, QED 0.34
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccccc3F)C3=C(N=4)c4ccccc4CC3)o2)c1
InChIKey: NYTHESMLTVTFDW-PKAZHMFMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 548.6, ALogP 5.42, HBA 6, HBD 1, PSA 84.8, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c1
InChIKey: CKYGAKWJAJKWCA-PKAZHMFMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC labeled BH3 peptide from His-tagged human BCL2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 548.6, ALogP 5.42, HBA 6, HBD 1, PSA 84.8, QED 0.33
Compound (SMILES): Cc1cc(C)nc(NC(=N)NCCc2c[nH]c3ccc(F)cc23)n1
InChIKey: GBIINFPBTMFBRG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.38, ALogP 2.89, HBA 3, HBD 4, PSA 89.48, QED 0.44
Compound (SMILES): Cc1cccc(Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIKey: NPAYDNLZGGYUQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.31, ALogP 1.01, HBA 6, HBD 2, PSA 84.71, QED 0.74
Compound (SMILES): Cc1ccc2nc(Nc3nc(C)cc(C)n3)[nH]c2c1
InChIKey: CWLDORLSOHHAFW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 253.31, ALogP 3.02, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Cc1cc(C)nc(NC(=N)NCCc2c[nH]c3ccccc23)n1
InChIKey: LRXTUBHKBZJFDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.39, ALogP 2.75, HBA 3, HBD 4, PSA 89.48, QED 0.44
Compound (SMILES): COc1ccc2c(CCNC(=N)Nc3nc(C)cc(C)n3)c[nH]c2c1
InChIKey: MBTYAIBNXXIOCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.42, ALogP 2.76, HBA 4, HBD 4, PSA 98.71, QED 0.42
Compound (SMILES): N=C(NCCc1c[nH]c2ccccc12)Nc1ncccn1
InChIKey: RWEYERKZCOOCCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 280.34, ALogP 2.14, HBA 3, HBD 4, PSA 89.48, QED 0.44
Compound (SMILES): Cn1cc2c(NC(=O)Nc3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: PHSWBVIGLGEOIA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(C)cc23)cc1
InChIKey: NUSBJYHCMKRMHL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 357.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.4, ALogP 3.68, HBA 6, HBD 2, PSA 93.96, QED 0.57
Compound (SMILES): Cn1cc2c(NC(=O)Nc3cccc(Cl)c3)nc(-c3ccccc3)nc2n1
InChIKey: PPSJGFNRWXVHTB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 378.82, ALogP 4.33, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: RLZOZEUGOWAPTC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.35, ALogP 3.12, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1ccccc1
InChIKey: ACNFYYUXBQGWQL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.46, ALogP 4.79, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-LBPRGKRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): CCCCCCC1CN(c2ccccc2N)C(=O)O1
InChIKey: LPYJYSOJNKNFSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 262.35, ALogP 3.56, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): CCCCCCC1CN(c2cccc(N)c2)C(=O)O1
InChIKey: ODILAZQKVLULQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 262.35, ALogP 3.56, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): CCCCCCC1CN(c2ccc(N)cc2)C(=O)O1
InChIKey: JTQQAUUXILBSCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 262.35, ALogP 3.56, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): CCCCCCC1CN(c2cccc(C(=O)OC)c2)C(=O)O1
InChIKey: DMCNDGJTXGMPGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 305.37, ALogP 3.77, HBA 4, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): CCCCCCC1CN(c2ccc(C(=O)OC)cc2)C(=O)O1
InChIKey: BVQCYNKNLJULEW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 305.37, ALogP 3.77, HBA 4, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1
InChIKey: LVHOHZHTZXRVRJ-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 343.38, ALogP 3.37, HBA 5, HBD 1, PSA 66.02, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OCC4CC4)C=C[C@@]3(C[C@@H]2C(C)(C)C)[C@H]1C5
InChIKey: KFUPOJIZZGXURM-JZGHPPSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu opioid receptor in Swiss albino mouse ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.58, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.73
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(c4ccccc4)C=C[C@@]3(C[C@@H]2C(C)(C)C)[C@H]1C5
InChIKey: IVFBHEUGFZPVME-FNOJTLJASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor from Wistar rat brain by liquid scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 427.59, ALogP 5.21, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): Cc1cc(C)cc([C@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-MHZLTWQESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)cc3C)ccc2CCC(=O)O)c1
InChIKey: CYIIEWIFYTVIKR-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.67, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(C)ccc3C)ccc2CCC(=O)O)c1
InChIKey: CZGCGANYIFZAMH-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.67, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccnc3)ccc2CCC(=O)O)c1
InChIKey: GHYYWBKTACZBAG-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.6, ALogP 5.81, HBA 4, HBD 2, PSA 88.52, QED 0.37
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(-c3ccccc3)c2C)C1
InChIKey: JUZHEHDMLFNSPC-WOOPDLCSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.55, ALogP 4.7, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C(C)C)C1
InChIKey: KSLVMNXIUJBLMD-DKUDOZJNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.58, ALogP 5.09, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1-c1ccccc1
InChIKey: YDXGMLLFQVDZPT-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.52, ALogP 3.38, HBA 6, HBD 2, PSA 79.62, QED 0.34
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1-c1ccccc1
InChIKey: LGYPNWMTVBKIJM-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.52, ALogP 5.29, HBA 4, HBD 2, PSA 67.15, QED 0.24
Compound (SMILES): O=c1c(Br)c(NCc2ccc(F)cc2)cnn1-c1c(Cl)cccc1Cl
InChIKey: AVQIARPARTYDQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 443.1, ALogP 5.05, HBA 4, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)cc2F)cnn1-c1c(Cl)cccc1Cl
InChIKey: VGUXSZVNMCNBGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.08, ALogP 5.16, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): O=c1c(Br)c(OCc2c(F)cc(F)cc2F)cnn1-c1c(Cl)cccc1Cl
InChIKey: FGVYOTNWRWCYPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 480.07, ALogP 5.3, HBA 4, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)c(F)c2)cnn1-c1c(Cl)cccc1Cl
InChIKey: BCUBBWKUZKBCOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.08, ALogP 5.16, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)c(F)c2F)cnn1-c1c(Cl)cccc1Cl
InChIKey: NSQLVYPLKLORLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 480.07, ALogP 5.3, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Cc3ccccc3)ncc1CC2
InChIKey: HHYUCVASUIGARF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 410.48, ALogP 3.41, HBA 6, HBD 2, PSA 98.72, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Nc3ccccc3)ncc1CC2
InChIKey: JXRYPFSBKNWJBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 411.47, ALogP 3.56, HBA 7, HBD 3, PSA 110.75, QED 0.46
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(=O)c3ccccc3)ncc1CC2
InChIKey: NFRDZRLJAHUABL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 424.46, ALogP 3.05, HBA 7, HBD 2, PSA 115.79, QED 0.48
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Sc3ccccc3)ncc1CC2
InChIKey: CAYPPMFQINCSKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 428.52, ALogP 3.97, HBA 7, HBD 2, PSA 98.72, QED 0.5
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccc(F)cc1Cl
InChIKey: JZSVNXIHPUSZGC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.82, ALogP 4.21, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CNC(=O)Cc1ccc(F)cc1Cl
InChIKey: QTVSFLGSDQEPDK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.84, ALogP 4.14, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)NCc1ccc(F)cc1Cl
InChIKey: DTOUNMWXWBKVLW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.83, ALogP 4.6, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1Cc1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIKey: WJKANEBFGKYNDC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.31, ALogP 5.36, HBA 5, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): Cc1nn(-c2ccccc2)cc1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: GZOLMOVYWHXVLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.82, ALogP 3.83, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: IHOXNOQMRZISPV-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response after 30 mins
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 368.43, ALogP 2.5, HBA 5, HBD 4, PSA 94.58, QED 0.51
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3[nH]c(=O)ccc13)C2
InChIKey: QTEUXTDFPHJNHA-IQEQWHAESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 568.62, ALogP 0.71, HBA 9, HBD 7, PSA 181.57, QED 0.19
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccc(F)cc3)C3=C(N=4)c4ccccc4CC3)o2)c1
InChIKey: VKHJXUQEHGJNIQ-PKAZHMFMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 548.6, ALogP 5.42, HBA 6, HBD 1, PSA 84.8, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3cccc([N+](=O)[O-])c3)C3=C(N=4)c4ccccc4CC3)o2)c1
InChIKey: LICNTIFELLNVBY-PKAZHMFMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 575.6, ALogP 5.19, HBA 8, HBD 1, PSA 127.94, QED 0.23
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3cccc5ccccc35)C3=C(N=4)c4ccccc4CC3)o2)c1
InChIKey: CDBZRGWQXZFISO-GTWSWNCMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 580.67, ALogP 6.43, HBA 6, HBD 1, PSA 84.8, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccco3)C3=C(N=4)c4ccccc4CC3)o2)c1
InChIKey: DDRCSJRNLROLKA-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 520.57, ALogP 4.87, HBA 7, HBD 1, PSA 97.94, QED 0.36
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: DBYLEOXAIOCNPC-VEILYXNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human Bcl-XL by surface plasma resonance based biosensor system
Measurement: Kd = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 560.63, ALogP 5.29, HBA 7, HBD 1, PSA 94.03, QED 0.32
Compound (SMILES): COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)c1
InChIKey: WWKCRBRPVCWAEM-VEILYXNESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC labeled BH3 peptide from His-tagged human BCL2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 560.63, ALogP 5.29, HBA 7, HBD 1, PSA 94.03, QED 0.32
Compound (SMILES): COC1CC2=C(N=c3s/c(=C\c4ccc(-c5cccc(C(=O)O)c5)o4)c(=O)n3C2c2cccc(F)c2)c2ccccc21
InChIKey: PPUYQISPVMXQHC-NTFVMDSBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.62, ALogP 5.56, HBA 7, HBD 1, PSA 94.03, QED 0.29
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3cccc(F)c3)C3=C(N=4)/C(=C/c4cccc(F)c4)CCC3)o2)c1
InChIKey: CCCQRJYFBMPUIE-HKLWCSOQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.65, ALogP 6.72, HBA 6, HBD 1, PSA 84.8, QED 0.24
Compound (SMILES): CC(C)C(C(=O)O)C1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: XRZYVSLYHSCKMQ-XFFZJAGNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 399.33, ALogP 4.41, HBA 4, HBD 1, PSA 54.37, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NC(=N)NCCc2ccsc2)n1
InChIKey: LXVWZMBWXBKEKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 275.38, ALogP 2.33, HBA 4, HBD 3, PSA 73.69, QED 0.59
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.O=C(O)C(F)(F)F
InChIKey: PCZPDZJKEROSLG-ZIFVBKAYSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of Bacillus subtilis MraY after 30 mins using UDP-MurNAc-pentapeptide as substrate 
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 635.72, ALogP -1.18, HBA 13, HBD 8, PSA 244.61, QED 0.11
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: IGHBGPOGAUFIBQ-SGNVGUMTSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of Bacillus subtilis MraY after 30 mins using UDP-MurNAc-pentapeptide as substrate 
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 615.73, ALogP -1.69, HBA 13, HBD 8, PSA 244.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: CIQGOQUDIZINRY-CVLZPWKOSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of Bacillus subtilis MraY after 30 mins using UDP-MurNAc-pentapeptide as substrate 
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 630.69, ALogP -1.56, HBA 13, HBD 8, PSA 255.89, QED 0.09
Compound (SMILES): CCCCCCCCCCCCNC(=O)N[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: FUWSIMQOBCRNEE-FVTKPOIFSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of Bacillus subtilis MraY after 30 mins using UDP-MurNAc-pentapeptide as substrate 
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 659.73, ALogP -1.38, HBA 13, HBD 9, PSA 267.92, QED 0.08
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)N[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.O=C(O)C(F)(F)F
InChIKey: GAWLVTVVNULHNG-DGQVRRLWSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of Bacillus subtilis MraY after 30 mins using UDP-MurNAc-pentapeptide as substrate 
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 679.72, ALogP -0.88, HBA 13, HBD 9, PSA 267.92, QED 0.1
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
InChIKey: HFGJPIOXWBEPKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.49, ALogP 4.8, HBA 6, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: RUGZBPYNBAVRIW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 439.91, ALogP 5.45, HBA 5, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: RPQTVLZPPZHYEE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 420.48, ALogP 5.19, HBA 5, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
InChIKey: BXXPBGFODJITOZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 450.5, ALogP 5.19, HBA 6, HBD 2, PSA 93.96, QED 0.37
Compound (SMILES): CCCCCCC1CN(c2ccccc2S(C)(=O)=O)C(=O)O1
InChIKey: LXRJYHSXEORVIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 325.43, ALogP 3.39, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): CCCCCCC1CN(c2cccc(S(C)(=O)=O)c2)C(=O)O1
InChIKey: XGJIHYWVYWCEDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 325.43, ALogP 3.39, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): CCCCCCC1CN(c2ccccc2C)C(=O)O1
InChIKey: FHFSSXNVCRDHMA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.37, ALogP 4.29, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCCCCC1CN(c2cccc(C)c2)C(=O)O1
InChIKey: VIJUWKIVYPEVLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 261.37, ALogP 4.29, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCCCCC1CN(c2ccc(C)cc2)C(=O)O1
InChIKey: WFGXQNQMXZFOEN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 261.37, ALogP 4.29, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCCCCC1CN(c2ccccc2F)C(=O)O1
InChIKey: OCFATFJGYYVOKA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.33, ALogP 4.12, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CCCCCCC1CN(c2cccc(F)c2)C(=O)O1
InChIKey: SSHCLMNCTDQOJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 265.33, ALogP 4.12, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccnc3C)ccc2CCC(=O)O)c1
InChIKey: ORYAFYAAIMJZEZ-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.63, ALogP 6.12, HBA 4, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)nc3)ccc2CCC(=O)O)c1
InChIKey: TYLXQEQRZMFKDE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.63, ALogP 6.12, HBA 4, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: XNTSBVOETDBBMR-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: BSISWJVFEHGQBT-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.57, ALogP 6.91, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n([C@@H]2CCCN(C)C2)c1-c1ccccc1
InChIKey: WDOXCSQPQWHXBM-DGXIYAMASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.53, ALogP 4.31, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(C)c2-c2ccccc2)C1
InChIKey: ACVQEBXNNLXAGR-WOOPDLCSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.55, ALogP 4.7, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n([C@@H]2CCCN(C(C)C)C2)c1-c1ccccc1
InChIKey: WRBMOCXGXBIFTC-DKUDOZJNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 444.58, ALogP 5.09, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCN1CCOCC1
InChIKey: RGDLRSRILADNDQ-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.55, ALogP 3.3, HBA 6, HBD 2, PSA 79.62, QED 0.32
Compound (SMILES): O=c1c(Br)c(OCc2ccc(Cl)cc2F)cnn1-c1c(Cl)cccc1Cl
InChIKey: WXIHGUQKGUQDGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 478.53, ALogP 5.67, HBA 4, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)cc2F)cnn1-c1c(Cl)cncc1Cl
InChIKey: CUHPSJDXEGPWDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.07, ALogP 4.55, HBA 5, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)cc2F)cnn1-c1c(F)cccc1F
InChIKey: LYDIJOAIEYUAAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 429.17, ALogP 4.13, HBA 4, HBD 0, PSA 44.12, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C)c(-n2ncc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: FORGMMWZMNNMMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.25, ALogP 3.95, HBA 6, HBD 0, PSA 70.42, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2ncc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: RRPBINIMFWOHQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.27, ALogP 3.52, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3N)ncc1CC2
InChIKey: DPROZSHCTFNYSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 335.37, ALogP 1.4, HBA 7, HBD 3, PSA 124.74, QED 0.62
Compound (SMILES): CC(=O)Nc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: KNXOPPMRMUDBIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 377.41, ALogP 1.78, HBA 7, HBD 3, PSA 127.82, QED 0.64
Compound (SMILES): CC(=O)c1c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cccc1N1CCN(C)CC1
InChIKey: AWRGMQGBSTVGKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2051 nM (pChEMBL 5.690000057220459)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): CC(=O)c1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: BNGFMEOSJHFCLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): Cc1c(CC(=O)NCc2ccc(F)cc2Cl)cnn1-c1ccccc1
InChIKey: TWZXJRYARMSHSI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.82, ALogP 3.83, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(CN1CC(=O)N(c2ccccc2)C1=O)NCc1ccc(F)cc1Cl
InChIKey: SYEIXMRHVLTFBN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.79, ALogP 2.56, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: SEDGRTLGEXMXPE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.8, ALogP 4.3, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: MTGIJZPJAVZPEY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.87, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1nc(-c2ccccc2)sc1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: VDBIMFJDODEMKU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.87, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: OUSVGIIJFWDOKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 120.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.92, ALogP 5.84, HBA 5, HBD 2, PSA 84.73, QED 0.35
Compound (SMILES): Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: PFGJEFPQODACSC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.38, ALogP 3.32, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12)c1ccccc1
InChIKey: RYMBLKSWXYZCRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.49, ALogP 4.99, HBA 5, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(CCc4ccccc4)cc23)cc1
InChIKey: CKKXZLPWXCLBDA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 449.51, ALogP 5, HBA 6, HBD 1, PSA 81.93, QED 0.38
Compound (SMILES): CCCCCCC1CN(c2ccc(F)cc2)C(=O)O1
InChIKey: KPYBNOBDOQKGPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.33, ALogP 4.12, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CCCCCCC1CN(c2ccccc2Cl)C(=O)O1
InChIKey: GIFNYHYWVPJWTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.78, ALogP 4.64, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCCCCC1CN(c2cccc(Cl)c2)C(=O)O1
InChIKey: NCAKIOPOAXPXTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 281.78, ALogP 4.64, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCCCCC1CN(c2ccc(Cl)cc2)C(=O)O1
InChIKey: TZDSOJZCVDBJCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.78, ALogP 4.64, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCCCCC1CN(c2ccccc2C#N)C(=O)O1
InChIKey: FIOIWRFRNXWADP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 272.35, ALogP 3.85, HBA 3, HBD 0, PSA 53.33, QED 0.74
Compound (SMILES): CCCCCCC1CN(c2cccc(C#N)c2)C(=O)O1
InChIKey: GIGURPRBQAMLFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.35, ALogP 3.85, HBA 3, HBD 0, PSA 53.33, QED 0.74