lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5cc(C)cnc45)CC3)CC2)c2ncccc2c1
InChIKey: YYOFFKVGWHJPMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.62, ALogP 4.89, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1
InChIKey: YMMDYYYQPNEQIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.59, ALogP 5.6, HBA 6, HBD 0, PSA 44.73, QED 0.35
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5c(C)ccnc45)CC3)CC2)c2ncccc2c1
InChIKey: AZWXAFUKSVZQEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 467.62, ALogP 4.89, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): Cc1cc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)ccc1O
InChIKey: ROJMABDYGVEYPL-RTPYTOBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 352.46, ALogP 4.59, HBA 4, HBD 1, PSA 52.9, QED 0.82
Compound (SMILES): COc1cc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)ccc1O
InChIKey: TZHUGVMQAFHSKB-RTPYTOBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.46, ALogP 4.29, HBA 5, HBD 1, PSA 62.13, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)cc1
InChIKey: BDMGORJBAHSXMM-PQDITWEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.46, ALogP 4.58, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)cc1OC
InChIKey: UFVMCGRIQIZFIV-DPBNUBQISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 382.49, ALogP 4.59, HBA 5, HBD 0, PSA 51.13, QED 0.71
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1
InChIKey: ZOTISPPLLHCVQA-IECUCWQJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 365.5, ALogP 4.64, HBA 4, HBD 0, PSA 35.91, QED 0.74
Compound (SMILES): Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: ZJDOBNFAFBWYNL-SRABZTEZSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.48, ALogP 1.7, HBA 8, HBD 3, PSA 104.29, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCC(=O)N1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1
InChIKey: HJJOKQOHNJVJFG-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 484.64, ALogP 4.9, HBA 5, HBD 1, PSA 99.51, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CC(=O)N(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1=O
InChIKey: XQLWAJSDILRQMC-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.75, ALogP 6.46, HBA 5, HBD 1, PSA 99.51, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCN1CC(=O)N(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1=O
InChIKey: DSTUTXCSUUHXED-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.64, ALogP 4.9, HBA 5, HBD 1, PSA 99.51, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1=O
InChIKey: JNVXMJNPLYZEAK-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 484.64, ALogP 4.9, HBA 5, HBD 1, PSA 99.51, QED 0.27
Compound (SMILES): CC1(C)C[C@H](NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: OYKSVNSOTXGKJN-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 641.82, ALogP 8.34, HBA 4, HBD 2, PSA 71.45, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): NCCc1ccc(S(=O)(=O)F)cc1
InChIKey: MGSKVZWGBWPBTF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 203.24, ALogP 0.85, HBA 3, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): Nc1ncc(C[C@H](N)C(=O)O)[nH]1
InChIKey: UYEGXSNFZXWSDV-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 170.17, ALogP -1.05, HBA 4, HBD 4, PSA 118.02, QED 0.46
Compound (SMILES): Nc1ncc(CC[C@H](N)C(=O)O)[nH]1
InChIKey: FXIIKDXCDODGRI-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 184.2, ALogP -0.66, HBA 4, HBD 4, PSA 118.02, QED 0.49
Compound (SMILES): Nc1nccn1CCC[C@H](N)C(=O)O
InChIKey: WGFGZNVQMGCHHV-LURJTMIESA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase 1 expressed in Escherichia coli BL21(DE3) by fixed point assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 198.23, ALogP -0.34, HBA 5, HBD 3, PSA 107.16, QED 0.6
Compound (SMILES): Nc1ncc(CCCC(N)C(=O)O)[nH]1
InChIKey: KUOPJEUTHQURCW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 198.23, ALogP -0.27, HBA 4, HBD 4, PSA 118.02, QED 0.52
Compound (SMILES): N[C@@H](CCCNc1ncc[nH]1)C(=O)O
InChIKey: HTVLQCTYKUDJCE-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 198.23, ALogP 0.01, HBA 4, HBD 4, PSA 104.03, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5c(C)cc(C)nc45)CC3)CC2)c2ncccc2c1
InChIKey: VCZUIKWAOYYMFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 481.64, ALogP 5.2, HBA 6, HBD 0, PSA 44.73, QED 0.4
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1
InChIKey: PIUQVNKFONMZAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 551.61, ALogP 5.61, HBA 7, HBD 0, PSA 53.96, QED 0.32
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4ccc(F)c5ccc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1
InChIKey: NTADQIOJOYLPAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 539.58, ALogP 5.74, HBA 6, HBD 0, PSA 44.73, QED 0.31
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1
InChIKey: VDIGIRMUWSICSH-WJCPARMISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 401.33, ALogP 5.33, HBA 3, HBD 0, PSA 32.67, QED 0.65
Compound (SMILES): COc1cccc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)c1
InChIKey: GMYVSLCVDNRFRM-PQDITWEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 352.46, ALogP 4.58, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2cccc(O)c2)C(=O)N1c1ccccc1
InChIKey: PYPGLNSMDWAOMZ-QTBWCZOLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 338.43, ALogP 4.28, HBA 4, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)cc1O
InChIKey: PKBAAWXJVDKQJO-RTPYTOBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 368.46, ALogP 4.29, HBA 5, HBD 1, PSA 62.13, QED 0.82
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(O)c2)C(=O)N1c1ccccc1
InChIKey: YUYBCFIBMYBNPG-WGZDZCCCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 3.98, HBA 5, HBD 2, PSA 73.13, QED 0.65
Compound (SMILES): OC(c1ccc(F)c(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: DAXGWLCLIPNRDH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 438.78, ALogP 5.76, HBA 3, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1
InChIKey: ONEIDYFRAIKBGR-KSSFIOAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 428.36, ALogP 3.3, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)N2CCCC2)C1
InChIKey: ONEIDYFRAIKBGR-RDTXWAMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 428.36, ALogP 3.3, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@H](N3CCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-GVXSCFBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-SDUSCBPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1
InChIKey: OSRWFGCIJIRBCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.58, ALogP 5.74, HBA 6, HBD 0, PSA 44.73, QED 0.31
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(F)cnc45)CC3)CC2)c2ncccc2c1
InChIKey: VTIKCSNWLLZXHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.57, ALogP 4.86, HBA 6, HBD 0, PSA 44.73, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4ccc(F)c5c(C)cc(C)nc45)CC3)CC2)c2ncccc2c1
InChIKey: GNNYYPQOLAQITN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 499.63, ALogP 5.34, HBA 6, HBD 0, PSA 44.73, QED 0.38
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4ccc(F)c5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1
InChIKey: SZPYUJIVXAFIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 569.6, ALogP 5.75, HBA 7, HBD 0, PSA 53.96, QED 0.28
Compound (SMILES): CC(=O)NCCc1cccc2ccc(-c3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: ZTXLDRRVIWDNRF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 424.54, ALogP 5.02, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): Cc1ccccc1/C=C1\S/C(=N\C(C)C)N(c2ccccc2)C1=O
InChIKey: MXIMOPSLLYZEQA-PQDITWEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 6452 nM (pChEMBL 5.190000057220459)
Descriptors: MW 336.46, ALogP 4.88, HBA 3, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccccc2Cl)C(=O)N1c1ccccc1
InChIKey: WAFGAPPGSAFJJJ-WJCPARMISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.88, ALogP 5.23, HBA 3, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): COc1ccccc1/C=C1\S/C(=N\C(C)C)N(c2ccccc2)C1=O
InChIKey: ZZTHFLGPODYQEZ-PQDITWEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 4.58, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(CO)cc2)C(=O)N1c1ccccc1
InChIKey: QMGLDHJLQFTSOI-RTPYTOBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 352.46, ALogP 4.06, HBA 4, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(CCO)cc2)C(=O)N1c1ccccc1
InChIKey: SLDJVGFDRNRTBU-IECUCWQJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 366.49, ALogP 4.11, HBA 4, HBD 1, PSA 52.9, QED 0.81
Compound (SMILES): OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cccc(Cl)c1Cl)C(F)(F)F
InChIKey: SGKVPHOMCZNDPT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 455.24, ALogP 6.27, HBA 3, HBD 1, PSA 38.05, QED 0.37
Compound (SMILES): OC(c1ccnc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: HOMRLSWXGFQYGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human fibroblast assessed as inhibition of IL-1-beta-induced IL6 production treated 1 hr before IL1-beta challenge measured after 24 hrs by transrepression assay
Measurement: EC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.78, ALogP 5.01, HBA 4, HBD 1, PSA 50.94, QED 0.37
Compound (SMILES): O=[N+]([O-])O[C@@H]1CC[C@H](Br)[C@@H]2CC[C@H]1O2
InChIKey: KLUZIRRRZFQGPA-RULNZFCNSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 266.09, ALogP 1.67, HBA 4, HBD 0, PSA 61.6, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@H]1CC2CCC1[C@@H]2O
InChIKey: WRQQCUWBIYIPGE-GOXNJFHPSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 173.17, ALogP 0.35, HBA 4, HBD 1, PSA 72.6, QED 0.48
Compound (SMILES): O=[N+]([O-])O[C@@H]1CC2CCC1[C@@H]2O
InChIKey: WRQQCUWBIYIPGE-TVVDDFTJSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 173.17, ALogP 0.35, HBA 4, HBD 1, PSA 72.6, QED 0.48
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@@H](N3CCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-FTBPSBKWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-ZODMCCGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphine-2 from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COC(=O)N1C[C@@H]2[C@@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-ZYSHUDEJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphine-2 from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-LZQZEXGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphine-2 from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4occ(CCNC(C)=O)c4c3)cc12
InChIKey: BIXNYPIXYPNFDG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 502.61, ALogP 5.18, HBA 5, HBD 2, PSA 89.8, QED 0.25
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4scc(CCNC(C)=O)c4c3)cc12
InChIKey: YZZPRIVCFATWCH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.68, ALogP 5.65, HBA 5, HBD 2, PSA 76.66, QED 0.22
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(CCCO)cc2)C(=O)N1c1ccccc1
InChIKey: VTYJNXDDZPUTGM-BLFRMDKKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 380.51, ALogP 4.5, HBA 4, HBD 1, PSA 52.9, QED 0.75
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(OCCO)cc2)C(=O)N1c1ccccc1
InChIKey: OFKSDHXJUBVRQG-IECUCWQJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 382.49, ALogP 3.94, HBA 5, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(OCCCO)cc2)C(=O)N1c1ccccc1
InChIKey: WBYAFZQOHLFETL-BLFRMDKKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.51, ALogP 4.33, HBA 5, HBD 1, PSA 62.13, QED 0.56
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(OCC(O)CO)cc2)C(=O)N1c1ccccc1
InChIKey: PQINQIPEVQVMCM-SASMBBMYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 412.51, ALogP 3.3, HBA 6, HBD 2, PSA 82.36, QED 0.68
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(OC(CO)CO)cc2)C(=O)N1c1ccccc1
InChIKey: CCGWSIXVJJAEMI-SASMBBMYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 8631 nM (pChEMBL 5.059999942779541)
Descriptors: MW 412.51, ALogP 3.3, HBA 6, HBD 2, PSA 82.36, QED 0.68
Compound (SMILES): N#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIKey: DXRCWRDHBIVBIS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human fibroblast assessed as inhibition of IL-1-beta-induced IL6 production treated 1 hr before IL1-beta challenge measured after 24 hrs by transrepression assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 429.35, ALogP 4.97, HBA 4, HBD 1, PSA 61.84, QED 0.47
Compound (SMILES): Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIKey: FQPJRGDRIOAJCS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human fibroblast assessed as inhibition of IL-1-beta-induced IL6 production treated 1 hr before IL1-beta challenge measured after 24 hrs by transrepression assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 418.37, ALogP 5.41, HBA 3, HBD 1, PSA 38.05, QED 0.45
Compound (SMILES): COC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-KFKAGJAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphine-2 from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)N1C[C@H]2[C@@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-MNEFBYGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphine-2 from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@@H]2[C@@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-FFZOFVMBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphine-2 from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-AHRSYUTCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphine-2 from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4[nH]cc(CCNC(C)=O)c4c3)cc12
InChIKey: GNQUIGRVFLTMRQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 501.63, ALogP 4.92, HBA 4, HBD 3, PSA 92.45, QED 0.23
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4c(c3)C(CCNC(C)=O)CCC4)cc12
InChIKey: DNGCHGMDDOPAPX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 6.79 nM (pChEMBL 8.170000076293945)
Descriptors: MW 516.68, ALogP 5.7, HBA 4, HBD 2, PSA 76.66, QED 0.29
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)C5CC5)c4c3)cc12
InChIKey: QPAZQLWMHNVGQU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.69, ALogP 5.98, HBA 4, HBD 2, PSA 76.66, QED 0.19
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)c5ccco5)c4c3)cc12
InChIKey: JPSYHUKTMCNWPA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 564.68, ALogP 6.48, HBA 5, HBD 2, PSA 89.8, QED 0.15
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2cccc(OCCO)c2)C(=O)N1c1ccccc1
InChIKey: ZYPKQFHEMVRFRL-IECUCWQJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.49, ALogP 3.94, HBA 5, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(OCCCN(C)C)cc2)C(=O)N1c1ccccc1
InChIKey: ROQYPWMGRCGEPF-ISSOZRQYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.58, ALogP 4.9, HBA 5, HBD 0, PSA 45.14, QED 0.45
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: BQKSAYBFUIEOBO-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 386.9, ALogP 5.24, HBA 4, HBD 1, PSA 52.9, QED 0.73
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OCCO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: QZQZOYVBZLMRCH-NJMAKWBESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.96, ALogP 4.91, HBA 5, HBD 1, PSA 62.13, QED 0.63
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OCC(O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-XHOZKXSISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): CCC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-PWIZWCRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphine-2 from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@H]2[C@@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-UXPWSPDFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphine-2 from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C=CCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: BWDFKJLWRRJJBS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 538.69, ALogP 6.14, HBA 4, HBD 2, PSA 76.66, QED 0.14
Compound (SMILES): O=C(NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)C5CC5)c4c3)cc12)C1CC1
InChIKey: KKWICWHNAORVMJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 564.73, ALogP 6.37, HBA 4, HBD 2, PSA 76.66, QED 0.16
Compound (SMILES): C=CCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)CC=C)c4c3)cc12
InChIKey: OLKIGINISJLZQG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.73, ALogP 6.7, HBA 4, HBD 2, PSA 76.66, QED 0.11
Compound (SMILES): COC(=O)Cc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: BIDDLRZUESRXIV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 499.61, ALogP 5.63, HBA 5, HBD 1, PSA 73.86, QED 0.2
Compound (SMILES): COC(=O)C(C)c1ccc2cc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)ccc2c1
InChIKey: HKMUTUPQTDJJAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 513.63, ALogP 6.19, HBA 5, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human recombinant S1P2 receptor expressed in HEK cells by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-STDDISTJSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): O=C(CCc1ccc(O)cc1)CC(O)Cc1ccccc1
InChIKey: VCYPQOKOSXRSOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 284.36, ALogP 2.89, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CCC(C)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: PBVSBHNMBFLJDY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 298.32, ALogP 1.32, HBA 6, HBD 0, PSA 96.34, QED 0.77
Compound (SMILES): CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: KBSWKHHWTIRMAM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 298.32, ALogP 1.32, HBA 6, HBD 0, PSA 96.34, QED 0.59
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3cccc(C)n3)c21
InChIKey: RHUURABEIWKMSG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 410.53, ALogP 2.28, HBA 9, HBD 2, PSA 93.02, QED 0.55
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CC(=O)O)c4c3)cc12
InChIKey: OOVFIDWYBPNEFX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485.58, ALogP 5.54, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cc(C(C)C(=O)O)ccc4c3)cc12
InChIKey: YHLGAKNTVRCWMS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 499.61, ALogP 6.1, HBA 4, HBD 2, PSA 84.86, QED 0.23
Compound (SMILES): COC(=O)c1ccc(-c2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc2)cc1
InChIKey: POTVIPHGYAOPMA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 511.62, ALogP 6.21, HBA 5, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc(-c4ccc(C(=O)O)cc4)cc3)cc12
InChIKey: VTMXSWVEWDJSKG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 497.59, ALogP 6.12, HBA 4, HBD 2, PSA 84.86, QED 0.23
Compound (SMILES): CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1
InChIKey: SWJLTKXURNHVHE-UPWXJBBJSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2109 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.86, ALogP 4.3, HBA 5, HBD 0, PSA 69.67, QED 0.4
Compound (SMILES): COc1cc(C(c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)ccc1O
InChIKey: XMVXWHXQTGZPMH-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 382.41, ALogP 4.01, HBA 6, HBD 3, PSA 88.38, QED 0.56
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc(-c4ccc(CO)cc4)cc3)cc12
InChIKey: VDBKGGONHKGNTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 483.61, ALogP 5.92, HBA 4, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): COc1cc(/C=C2\S/C(=N\N(C)C)N(c3ccccc3)C2=O)ccc1O
InChIKey: MOMQOICCWYRKEU-QTBWCZOLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.45, ALogP 3.35, HBA 6, HBD 1, PSA 65.37, QED 0.66
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C
InChIKey: PBAZKMWQUBDDLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.27, ALogP 2.79, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): COc1ccc(C(C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: FOGHUTAYYYUZRJ-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 302.37, ALogP 3.87, HBA 4, HBD 0, PSA 36.92, QED 0.81
Compound (SMILES): COc1ccc(CCc2cc(OC)c(O)c(OC)c2)cc1
InChIKey: LQUCKZYGJBLADR-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 288.34, ALogP 3.2, HBA 4, HBD 1, PSA 47.92, QED 0.89
Compound (SMILES): COc1cc(C(=N\c2ccccc2)/C(=N/c2ccccc2)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: CDAYAQQXIGZPAN-BNRZXNFUSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.62, ALogP 6.68, HBA 8, HBD 0, PSA 80.1, QED 0.2
Compound (SMILES): COc1cc(C(c2ccccc2)c2ccccc2)c2ccccc2c1O
InChIKey: PJMXSSUHANBOKS-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.42, ALogP 5.73, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): CCOCCn1nc(C)c2nc(NC3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIKey: SFQDLGJERYKWGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.53, ALogP 2.78, HBA 9, HBD 3, PSA 101.81, QED 0.49
Compound (SMILES): CN(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: DSYDKTHRNZYJSG-JTHVCAJSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.87, ALogP 4, HBA 5, HBD 1, PSA 56.14, QED 0.65
Compound (SMILES): N=C1S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: GZEHRKGJMKCWPS-PHUAOCSASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.8, ALogP 4.1, HBA 4, HBD 2, PSA 64.39, QED 0.81
Compound (SMILES): C/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: XHXNBCDPRREGSH-VUDPKCRPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 344.82, ALogP 4.15, HBA 4, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): CC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: PKCGQPQYFAAAAK-JTHVCAJSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 358.85, ALogP 4.54, HBA 4, HBD 1, PSA 52.9, QED 0.82
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: NYIGDJNZIIRUIZ-WJCPARMISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 372.88, ALogP 4.93, HBA 4, HBD 1, PSA 52.9, QED 0.77
Compound (SMILES): CCCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: YAZGIQRTWSIXNW-GTFONSFASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 386.9, ALogP 5.32, HBA 4, HBD 1, PSA 52.9, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2n[nH]cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: JAYJZBXLNHGEKI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 3848 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.44, ALogP 5.26, HBA 3, HBD 4, PSA 98.49, QED 0.33
Compound (SMILES): CCn1ncc(-c2ccnc3[nH]ccc23)c1-c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: JIJDOMRYZXJLMB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 422.49, ALogP 5.76, HBA 4, HBD 3, PSA 87.63, QED 0.34
Compound (SMILES): N=c1oc2cc(O)ccc2cc1C(=O)NCCCNC(=O)c1cc2ccc(O)cc2oc1=N
InChIKey: VLAVPACPOLPQDN-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21575
Assay: Inhibition of dynamin 1-mediated synaptic vesicle endocytosis in Sprague-Dawley rat synaptosomes assessed as uptake of FM 4-64 dye after 30 mins by automated acquisition and analysis system
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 448.44, ALogP 2.1, HBA 8, HBD 6, PSA 172.64, QED 0.25
Compound (SMILES): Oc1cc(C(c2ccccc2)c2ccccc2)c2ccccc2c1O
InChIKey: XVDBIBLYJRSWST-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.39, ALogP 5.43, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): COc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIKey: SYSSVMYYSHYMAQ-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 300.36, ALogP 5.37, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): Oc1ccc(/C=N/c2ccccc2/N=C/c2ccc(O)c(O)c2)cc1O
InChIKey: ACBQJSBGVLGORH-XHQRYOPUSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.36, ALogP 4.01, HBA 6, HBD 4, PSA 105.64, QED 0.42