lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2ccccc2)sc2c1CCCC2
InChIKey: WTBUEOBCBVKJHP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.48, ALogP 3.46, HBA 4, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): COc1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: CPQRVQPLUUZMCK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.75, HBA 5, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc3c(c2)CCCC3)N1
InChIKey: XQMCVOISVZDHRA-HBFSDRIKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.47, ALogP 2.58, HBA 4, HBD 1, PSA 65.36, QED 0.9
Compound (SMILES): CC(C)(C)c1ccccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: KGTKPCZSDNUENT-RYRKJORJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.48, ALogP 3, HBA 4, HBD 1, PSA 65.36, QED 0.9
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(I)ccc21
InChIKey: DKYBERVCUALHHG-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 329.14, ALogP 2.62, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): CCCCCCC/C=C1\CC(CO)(COC(=O)CCc2ccccc2)OC1=O
InChIKey: KSRUZPKVCODWOH-DEDYPNTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.5, ALogP 4.13, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCCCCCC/C=C1/CC(CO)(COC(=O)CCc2ccccc2)OC1=O
InChIKey: KSRUZPKVCODWOH-MOSHPQCFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.5, ALogP 4.13, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNc2ccccc2)N1
InChIKey: AYTVXSFXKNMKJN-PMPSAXMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 298.39, ALogP 1.73, HBA 4, HBD 2, PSA 68.16, QED 0.89
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WYHTUAPAMDIATI-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.32, ALogP 3.19, HBA 6, HBD 2, PSA 110.52, QED 0.54
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Br)c(C)c1
InChIKey: GQUHWGMQUSYEDD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 499.39, ALogP 4.59, HBA 6, HBD 3, PSA 130.44, QED 0.26
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1Cl
InChIKey: XKIINEUWADSLBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.65, ALogP 1.53, HBA 4, HBD 1, PSA 88.51, QED 0.48
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCCC2
InChIKey: WZZQCDCKEAYPPR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.48, ALogP 4.65, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCCC2
InChIKey: ZAKWVNXLSDLKEO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.77, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ZUZNZDKUXDXCHY-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): O=C(NCCCl)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: YGKHBSOOIDIVBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 376.25, ALogP 4.39, HBA 4, HBD 3, PSA 78.94, QED 0.58
Compound (SMILES): C[C@@H](O[C@H]1CCc2nccn2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HNQIZPRWNRLKAA-IFZYUDKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 486.43, ALogP 6.94, HBA 3, HBD 0, PSA 27.05, QED 0.37
Compound (SMILES): CCOC(=O)CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: VLROZOPPAJMRQW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.38, ALogP 3.15, HBA 7, HBD 1, PSA 116.36, QED 0.38
Compound (SMILES): FC(F)(F)c1cc(C2CCC(C(F)(F)F)CC2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIKey: NIIAQTBAGJKCOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.48, ALogP 7.16, HBA 4, HBD 1, PSA 48.05, QED 0.34
Compound (SMILES): CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(C(C)C)C3)c(CC)c2n1
InChIKey: SUNRSIDIGUGCSU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 438.53, ALogP 3.41, HBA 9, HBD 1, PSA 106.26, QED 0.53
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccccc2C)cc(N)c1C#N
InChIKey: KEISYNODBQSSPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.36, ALogP 2.42, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCN(C)C)c3Cl)c2n1
InChIKey: YXBYTKAMMFZBBC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.54, ALogP 4.55, HBA 6, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N=C(N)N)c3Cl)c2n1
InChIKey: SQPXCEOIBZIUPU-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 524.43, ALogP 3.29, HBA 5, HBD 3, PSA 149.76, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChIKey: JYILLRHXRVTRSH-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.24, ALogP 4.26, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: HKRQXRVFKQBLQK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.46, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(F)c4F)c3)[nH]c2n(CCC)c1=O
InChIKey: RUSPRVYNWRZSRU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.44, ALogP 2.9, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2n(CCCC)c1=O
InChIKey: KTFZMFONLBKWAM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 420.52, ALogP 3.4, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCN2
InChIKey: AHZHHMWUUGETMN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 465.51, ALogP 2.8, HBA 9, HBD 3, PSA 119.76, QED 0.44
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIKey: QXAYHAXWXRCLTG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 479.54, ALogP 2.83, HBA 9, HBD 2, PSA 110.97, QED 0.48
Compound (SMILES): O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(I)cc21
InChIKey: DTZJIZCNNNVZIT-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.21, ALogP 4.17, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): CCCCCCCC/C=C1\CC(CO)(COC(=O)Cc2ccccc2)OC1=O
InChIKey: NVDNKALVXGGYJL-XSFVSMFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.5, ALogP 4.13, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): COc1cnnc(O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: LJSGBTCYWBYFTK-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.29, ALogP 3.59, HBA 6, HBD 3, PSA 121.64, QED 0.49
Compound (SMILES): CC1(C)[C@@H](N)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: PDFJNRYEGQKVDI-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 469.71, ALogP 6.38, HBA 3, HBD 2, PSA 80.39, QED 0.47
Compound (SMILES): Cc1ccccc1Cn1nnnc1-c1cccc(Cl)c1Cl
InChIKey: AIXKYVDETAVYTG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.2, ALogP 4, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): O=C(CCc1ccccc1Cl)CC(=O)C(=O)O
InChIKey: NSGKCQNNKXAXKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.67, ALogP 1.89, HBA 3, HBD 1, PSA 71.44, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIKey: LXLCGFMIVAOCIO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 314.41, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: YHQZZSHOCWJMFT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.41, ALogP 2.99, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
InChIKey: GKODDLYLEKSDJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.28, ALogP 2.9, HBA 7, HBD 2, PSA 119.49, QED 0.69
Compound (SMILES): O=C(NCCCl)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MBAKBFMFUHKHAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.7, ALogP 4.5, HBA 4, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(NC(=O)N(C)CCCl)cc23)c1
InChIKey: YJPDSCHNEKNQAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 1693 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.86, ALogP 4.38, HBA 4, HBD 2, PSA 70.15, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccccc2n1C1CCOC1=O)c1cccc([N+](=O)[O-])c1
InChIKey: PWBAVKAKXWGVEW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 366.33, ALogP 2.68, HBA 7, HBD 1, PSA 116.36, QED 0.43
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCN)c3Cl)c2n1
InChIKey: ZMNGVBVTZDZVLY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 525.46, ALogP 3.56, HBA 6, HBD 3, PSA 123.41, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cn1
InChIKey: JSUBNRPLTMRUTD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.45, ALogP 5.39, HBA 6, HBD 1, PSA 70.17, QED 0.36
Compound (SMILES): CCOc1nc(NC(=O)Cc2cccc(C)c2)cc(N)c1C#N
InChIKey: FPDLLNHKOIBFNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 310.36, ALogP 2.42, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(C)ccc2C)cc(N)c1C#N
InChIKey: KVRDVBWKZWPKFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.38, ALogP 2.73, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIKey: FLGDHEPSPRNSKU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.44, ALogP 3, HBA 5, HBD 2, PSA 90.65, QED 0.86
Compound (SMILES): Fc1ccc(-n2nnnc2Cc2cccnc2)c(Cl)c1C(F)(F)F
InChIKey: FSXOMKBIZUXPLS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.7, ALogP 3.46, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(F)cc4F)c3)[nH]c2n(CCC)c1=O
InChIKey: QWPYZQMUUROYGA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.44, ALogP 2.9, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1c(C)cccc1C
InChIKey: GCTPICZXMFRDTI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 434.52, ALogP 4.13, HBA 6, HBD 3, PSA 130.44, QED 0.31
Compound (SMILES): N#Cc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1
InChIKey: FGQADFDTCXHJGZ-VYDXJSESSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 324.38, ALogP 1.57, HBA 5, HBD 1, PSA 89.15, QED 0.91
Compound (SMILES): Cc1ccccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: VCLCIPHMNIHFGT-PMPSAXMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 313.4, ALogP 2.01, HBA 4, HBD 1, PSA 65.36, QED 0.92
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2Cl)N1
InChIKey: DTSZQBAFUITGDQ-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 333.82, ALogP 2.35, HBA 4, HBD 1, PSA 65.36, QED 0.92
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2ccccn2)c1Cl
InChIKey: UJOBLQPSEKBAKC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.16, ALogP 3.09, HBA 5, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl
InChIKey: MMPAULQSJLVKHP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 306.16, ALogP 3.09, HBA 5, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2ccncc2)c1Cl
InChIKey: KYESEAQRWRXGCA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 306.16, ALogP 3.09, HBA 5, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): CCCN(CCO)CC(=O)Nc1cc(N)c(C#N)c(OCC)n1
InChIKey: YONROWXRHUCUPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.38, ALogP 0.58, HBA 7, HBD 3, PSA 124.5, QED 0.61
Compound (SMILES): CCOc1nc(NC(=O)CN2CCCCC2)cc(N)c1C#N
InChIKey: CWUXAOWJNDMVEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 303.37, ALogP 1.36, HBA 6, HBD 2, PSA 104.27, QED 0.85
Compound (SMILES): CN(CCCl)C(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: ZCKFRMIUXBQEAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.27, ALogP 4.73, HBA 4, HBD 2, PSA 70.15, QED 0.62
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(C)nn3CC)[nH]c2n(CCC)c1=O
InChIKey: XMBZQKGOUSKEJS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.42, ALogP 1.9, HBA 7, HBD 1, PSA 90.5, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIKey: VFDZFYCKUWKAKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.45, ALogP 3.2, HBA 5, HBD 0, PSA 33.53, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)cc1CN1CCN(c2ccccc2)CC1
InChIKey: KMPUUVTZQFSTEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 332.45, ALogP 3.5, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: OCHYFFNCZZBMRX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of U46619-induced platelet aggregation
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.48, ALogP 3.87, HBA 6, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): CCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: QZJDWMYQUUOVPQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 435.5, ALogP 4.26, HBA 6, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): Fc1cc(CNc2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc(F)c1F
InChIKey: RBGVGWQVZFVNHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 574.45, ALogP 6.35, HBA 5, HBD 2, PSA 60.08, QED 0.22
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CC[C@@H](F)C2)C1)N1Cc2ccccc2C1
InChIKey: HLOXULRREFVHRH-XHSDSOJGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.39, ALogP 1.08, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CCOC(=O)CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: SYNOAJJBNQHQJN-LAHIMTOPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 570.86, ALogP 8.04, HBA 5, HBD 1, PSA 72.83, QED 0.2
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4c(F)cc(F)cc4F)c3)[nH]c2n(CCC)c1=O
InChIKey: MNTBZWJTRUMJSU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 446.43, ALogP 3.04, HBA 7, HBD 1, PSA 90.5, QED 0.47
Compound (SMILES): CCCCC(=O)Nc1cc(N)c(C#N)c(OCC)n1
InChIKey: OHRMONDIKHEVCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 262.31, ALogP 2.06, HBA 5, HBD 2, PSA 101.03, QED 0.82
Compound (SMILES): CCOc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: DXAJWOOLPAIVJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 220.23, ALogP 0.89, HBA 5, HBD 2, PSA 101.03, QED 0.79
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
InChIKey: QTPHSDHUHXUYFE-KIYNQFGBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human AChE
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)C2CCCCC2)OC1=O)C(C)C
InChIKey: MQVKKNWFZZUPHW-VCHYOVAHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 380.53, ALogP 4.03, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): CC(C)C(C/C=C1/CC(CO)(COC(=O)C2CCCCC2)OC1=O)C(C)C
InChIKey: MQVKKNWFZZUPHW-ZDLGFXPLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.53, ALogP 4.03, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2
InChIKey: QFUAOXPDMSSGEO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.55, ALogP 2.78, HBA 9, HBD 3, PSA 127.96, QED 0.37
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2C)ccc2c(C(F)(F)F)noc12
InChIKey: GZAPSISRDWGGFB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 464.48, ALogP 5.64, HBA 5, HBD 1, PSA 75.8, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(CCCc4ccccc4)c3)[nH]c2n(CCC)c1=O
InChIKey: VPXWPRCQVKGDRF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 420.52, ALogP 3.2, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): Clc1ccc(-c2nnnn2Cc2cccnc2)c(Cl)c1Cl
InChIKey: BRIVRUVXAZPHCS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.6, ALogP 3.74, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: OIBMWERKGHNEKJ-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.49, ALogP 1.52, HBA 6, HBD 1, PSA 96.83, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1CCc1ccccc1
InChIKey: GRPSBKQCPJSNPG-HOBUXHOXSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 555.84, ALogP 8.19, HBA 5, HBD 1, PSA 66.84, QED 0.09
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(-c2ccccc2)n1
InChIKey: GTMGQYXCPKUZAD-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.28, ALogP 2.16, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): CCCc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: JGAJOPCPXYPOJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 1.45, HBA 4, HBD 2, PSA 91.8, QED 0.8
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)cn2)c1
InChIKey: HTVFHVSRDJSURC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.33, ALogP 1.73, HBA 6, HBD 2, PSA 110.26, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccnn3-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: FWIUMUQPXKVBIU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.44, ALogP 2.56, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(-c4ccccc4)c3)[nH]c2n(CCC)c1=O
InChIKey: XHAWSVGLZHETMF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.44, ALogP 2.56, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): c1ccc(-n2cc(CN3CCN(c4ncccn4)CC3)cn2)cc1
InChIKey: NHYBCEUNQSZDRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.4, ALogP 1.98, HBA 6, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3)CC2)cnn1-c1ccccc1
InChIKey: VFZKZZYPGOBKJY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 332.45, ALogP 3.5, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: YYCDGEZXHXHLGW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 399.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.33, ALogP 0.78, HBA 7, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)CN(C(=O)[C@@H]1CN[C@H](C(=O)N3CCCC3)C1)C2
InChIKey: HCXINLXJMLYDLZ-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 327.43, ALogP 1.44, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): COc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIKey: AUZSJKIMRMIMGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.41, ALogP 2.99, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): Fc1ccc(-c2ccc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc3c2)cc1F
InChIKey: GSXZFSGUPRBMAW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 459.42, ALogP 5.25, HBA 4, HBD 1, PSA 48.05, QED 0.43
Compound (SMILES): Fc1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: YIVMAIFNLAOVEO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 365.33, ALogP 3.44, HBA 4, HBD 1, PSA 48.05, QED 0.71
Compound (SMILES): Nc1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIKey: JNTGBUJJXLSOMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 506.45, ALogP 5.57, HBA 5, HBD 2, PSA 74.07, QED 0.28
Compound (SMILES): FC(F)(F)c1c[nH]c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc-2c1
InChIKey: CTCLKKHXJLNTPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 416.33, ALogP 3.67, HBA 5, HBD 1, PSA 60.94, QED 0.65
Compound (SMILES): CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O
InChIKey: JLIDBLDQVAYHNE-LXGGSRJLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 264.32, ALogP 2.25, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): CCOc1nc(NC(=O)C(C)C)cc(N)c1C#N
InChIKey: ZVTJLFMPNKAXHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.29, ALogP 1.53, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)c2ccccc2O)OC1=O)C(C)C
InChIKey: LOLIYBRBTHMUFG-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.48, ALogP 3.47, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C)c2)ccc2c(C(F)(F)F)noc12
InChIKey: AVSJVGZIDNEDSK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 464.48, ALogP 5.64, HBA 5, HBD 1, PSA 75.8, QED 0.39
Compound (SMILES): Cc1c(-c2nnnn2Cc2ccccc2)ccc(N2CCCC2)c1C
InChIKey: IURZFSRREOBDQF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3.61, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4C)c3)[nH]c2n(CCC)c1=O
InChIKey: CURJJPJNMIVODA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.49, ALogP 2.93, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(CC)C3)c(CC)c2n1
InChIKey: INLBUQIADGPECI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 438.53, ALogP 3.41, HBA 9, HBD 1, PSA 106.26, QED 0.4
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: MLKTVWCOIHPLFI-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): Clc1ccc(Cl)c(-c2ccnc(N3CC[C@H]4CNC[C@H]43)n2)c1
InChIKey: XBEWJIQFUPIVJK-ZUZCIYMTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Induction of 5HT2C receptor mediated increase in intracellular calcium concentration in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.24, ALogP 3.25, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): Fc1ccc(F)c(-c2ccnc(N3CC[C@H]4CNC[C@H]43)n2)c1
InChIKey: ORZQOLDNMLDGRD-ZUZCIYMTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Induction of 5HT2C receptor mediated increase in intracellular calcium concentration in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.33, ALogP 2.22, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): C=CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: ALVMAYLPWIQKET-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.32, ALogP 3.38, HBA 5, HBD 1, PSA 90.06, QED 0.44
Compound (SMILES): CCOc1nc(NC(C)=O)cc(C)c1C#N
InChIKey: GRJHMMWMBVTJPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 1.62, HBA 4, HBD 1, PSA 75.01, QED 0.84
Compound (SMILES): CCOc1cccc(NC(C)=O)n1
InChIKey: NSIROEGSOFOSDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 180.21, ALogP 1.44, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CCOc1cc(NC(C)=O)nc(N)c1C#N
InChIKey: KUPGKHLDORPQDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 0.89, HBA 5, HBD 2, PSA 101.03, QED 0.79
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LNWVHYAQFNMIDP-OFNUHPTESA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 896.14, ALogP 2.15, HBA 10, HBD 10, PSA 278.38, QED 0.05
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(-c4ccccc4)c3C)[nH]c2n(CCC)c1=O
InChIKey: NDXHRMLIAYGIDM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki > 4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 392.46, ALogP 2.87, HBA 7, HBD 1, PSA 90.5, QED 0.55
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nccc(-c3cccs3)n2)cc1
InChIKey: UUBHDKPSKIQBFE-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 369.52, ALogP 5.06, HBA 5, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(-c3ccccc3)n2)cc1OC
InChIKey: KIFWJAVYYRTXDP-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 397.46, ALogP 3.6, HBA 7, HBD 2, PSA 93.57, QED 0.46
Compound (SMILES): CN(C)c1ccc2cc3c(cc2c1)C(=O)N(CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C3=O
InChIKey: OHGKVUSMHZDAKH-SHROADRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 733.83, ALogP 1.47, HBA 9, HBD 5, PSA 208.47, QED 0.13
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CCCC2
InChIKey: USYKIEGGIMZVLK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.83, ALogP 3.63, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): C[C@@H](O[C@H]1CCC(=O)NC[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VTXWSPAVKRKGBQ-DPMMWBKBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 463.39, ALogP 6, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): FC(F)(F)c1cccnc1N1CCN(c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: WRZHZDCUKDBJFE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 381.79, ALogP 3.96, HBA 4, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncccc4Cl)CC3)nc2c1
InChIKey: VZFRYDYAXWZFLI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.79, ALogP 3.96, HBA 4, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ccccc4C(F)(F)F)CC3)nc2c1
InChIKey: AUUJYHBCLDTEJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 414.35, ALogP 4.93, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: BICYUGKNJLCYRW-ASSIIPIQSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 941.13, ALogP 2.37, HBA 11, HBD 11, PSA 309.89, QED 0.05
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=N)NCCCCCCN)CC4)c3Cl)c2n1
InChIKey: UMGLRMIUCPVNGK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 692.71, ALogP 4.67, HBA 7, HBD 4, PSA 153.74, QED 0.11
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC/C(=N\O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: XTRKMZUNMCCXEL-RYIAXXFLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 559.84, ALogP 9.36, HBA 4, HBD 1, PSA 58.89, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](c2ccccc2)N1CCc1ccccc1
InChIKey: MIAUIFWACMXOIB-JAMLYJNESA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 603.89, ALogP 9.15, HBA 5, HBD 1, PSA 66.84, QED 0.08
Compound (SMILES): O=C(Nc1cc(-c2ccccc2Cl)nn1-c1ccccc1)c1ccccc1
InChIKey: OMWDAJQIBZZXPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.84, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(NC(=O)c3ccccc3)n(-c3ccccc3)n2)c1
InChIKey: AOYKTDCRRAIYDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 369.42, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): Fc1cccc(-c2nnnn2Cc2cccnc2)c1C(F)(F)F
InChIKey: JAFJCMSLIIJZDD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.25, ALogP 2.94, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(-c2nnnn2Cc2cccnc2)c1Cl
InChIKey: GPZDXUPOKGWEQE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.71, ALogP 3.46, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): Fc1c(-c2nnnn2Cc2cccnc2)cccc1C(F)(F)F
InChIKey: ZAXJPUCTNCZGQN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.25, ALogP 2.94, HBA 5, HBD 0, PSA 56.49, QED 0.7