lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCCCC(F)(F)P(=O)(O)O)c3cccc1c23
InChIKey: XJAMZKSEHMSRHJ-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.36, ALogP 2.62, HBA 4, HBD 4, PSA 132.8, QED 0.37
Compound (SMILES): CCOC(=O)C(=O)Nc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: GCCNRPWCWIPKRX-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 261.62, ALogP -0.78, HBA 5, HBD 3, PSA 121.12, QED 0.37
Compound (SMILES): O=C(Nc1ccn([C@@H]2O[C@H](CO)C(O)[C@H](F)C2O)c(=O)n1)c1ccccc1
InChIKey: PUCZITRLESUWFB-SBRPMQCUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase inactive form b
Measurement: Ki = 46420 nM (pChEMBL 4.329999923706055)
Descriptors: MW 379.34, ALogP -0.55, HBA 8, HBD 4, PSA 133.91, QED 0.56
Compound (SMILES): NCCc1ccc(S(=O)(=O)F)cc1
InChIKey: MGSKVZWGBWPBTF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition rat recombinant nNOS
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition rat recombinant nNOS
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 surface plasmon resonance assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition rat recombinant nNOS
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition rat recombinant nNOS
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: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
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: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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 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 = 136 nM (pChEMBL 6.869999885559082)
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 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 = 35 nM (pChEMBL 7.460000038146973)
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 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 = 103 nM (pChEMBL 6.989999771118164)
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 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 = 212 nM (pChEMBL 6.670000076293945)
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 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 3.98, HBA 5, HBD 2, PSA 73.13, QED 0.65
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TYXHQXWKPBYPDZ-NMFKLSHFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 441.34, ALogP 2.7, HBA 8, HBD 3, PSA 104.29, QED 0.41
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WHHRBYMKUCJKAW-NMFKLSHFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 441.34, ALogP 2.7, HBA 8, HBD 3, PSA 104.29, QED 0.41
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(SCc4c(F)cccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XJDXMSWJTNTVMC-BBDZHYCFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 31300 nM (pChEMBL 4.5)
Descriptors: MW 424.89, ALogP 2.19, HBA 8, HBD 3, PSA 104.29, QED 0.43
Compound (SMILES): Cc1cc(C)c(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(C)c1
InChIKey: KPORBJOXROGVFA-OPNNQBFTSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 414.53, ALogP 2.32, HBA 8, HBD 3, PSA 104.29, QED 0.43
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-QHCPKHFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): OC(c1cccc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: WZPSKTKKWMYXCL-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.79, ALogP 5.62, HBA 3, HBD 1, PSA 38.05, QED 0.44
Compound (SMILES): N#Cc1cccc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1
InChIKey: OTDHJAFYGINBKM-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 = 99 nM (pChEMBL 7)
Descriptors: MW 411.36, ALogP 4.83, HBA 4, HBD 1, PSA 61.84, QED 0.49
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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 438.78, ALogP 5.76, HBA 3, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): Cl.N#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIKey: QYNMPURVXKKBFJ-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.35, ALogP 4.97, HBA 4, HBD 1, PSA 61.84, QED 0.47
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PBGBADORVLQASN-DDIGBBAMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase inactive form b
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 274.23, ALogP -3.49, HBA 8, HBD 5, PSA 145.01, QED 0.38
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1
InChIKey: YYUQXKHCNLFJNF-DDIGBBAMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase inactive form b
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 273.24, ALogP -3.2, HBA 9, HBD 5, PSA 151.06, QED 0.38
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1
InChIKey: ONEIDYFRAIKBGR-KSSFIOAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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: 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): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-SDUSCBPUSA-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): 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: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
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: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
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: 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 = 2.8 nM (pChEMBL 8.550000190734863)
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: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
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 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 = 5791 nM (pChEMBL 5.239999771118164)
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 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 = 2583 nM (pChEMBL 5.590000152587891)
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 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 = 6689 nM (pChEMBL 5.170000076293945)
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 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 = 86 nM (pChEMBL 7.070000171661377)
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 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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 366.49, ALogP 4.11, HBA 4, HBD 1, PSA 52.9, QED 0.81
Compound (SMILES): Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIKey: KOSURTOZOCPWIN-VJGNERBWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.66, ALogP 4.75, HBA 3, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCN1C[C@@H]2CN(C(=O)c3c(C)cccc3C)C[C@@H]2C1)c1ccccc1
InChIKey: YJERRNADFBSBJV-VXNXHJTFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.57, ALogP 3.57, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C(C)C)c3ccccc3)C[C@H]2C1
InChIKey: PDLFIKSNWUULEQ-GVAUOCQISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.62, ALogP 4.21, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@H]2C1
InChIKey: XZRAIWIOQOHJQY-NXCFDTQHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.63, ALogP 4.35, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): Cc1ccccc1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: IASGLGXDAWKFKO-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 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.38, ALogP 5.27, HBA 3, HBD 1, PSA 38.05, QED 0.48
Compound (SMILES): OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1ccccc1F)C(F)(F)F
InChIKey: AJRQXIWRZSQDHR-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 404.34, ALogP 5.1, HBA 3, HBD 1, PSA 38.05, QED 0.48
Compound (SMILES): OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1ccccc1Cl)C(F)(F)F
InChIKey: DYFMSSLEGYQXOR-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.79, ALogP 5.62, HBA 3, HBD 1, PSA 38.05, QED 0.44
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 = 87 nM (pChEMBL 7.059999942779541)
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: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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]1CC2c3ccccc3C1[C@@H]2O
InChIKey: VSCRBMJSUFZPPS-VGRIYTJTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 221.21, ALogP 1.21, HBA 4, HBD 1, PSA 72.6, QED 0.6
Compound (SMILES): O=[N+]([O-])O[C@H]1C[C@H](O[N+](=O)[O-])[C@@H](O)C[C@@H]1O
InChIKey: KYZQWVCQKNLHJE-BXKVDMCESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 238.15, ALogP -1.34, HBA 8, HBD 2, PSA 145.2, QED 0.45
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: IC50 = 7130 nM (pChEMBL 5.150000095367432)
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: IC50 = 6810 nM (pChEMBL 5.170000076293945)
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: 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): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-ZODMCCGTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 3.47 nM (pChEMBL 8.460000038146973)
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 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 = 54 nM (pChEMBL 7.269999980926514)
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 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 = 114 nM (pChEMBL 6.940000057220459)
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 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 = 68 nM (pChEMBL 7.170000076293945)
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 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 = 240 nM (pChEMBL 6.619999885559082)
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 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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 412.51, ALogP 3.3, HBA 6, HBD 2, PSA 82.36, QED 0.68
Compound (SMILES): Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCCC3)c3ccccc3)C[C@H]2C1
InChIKey: KJCADBPKNMSYRY-IARZGTGTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.69, ALogP 5.14, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@H]2C1
InChIKey: KIQJBZWNZGNCLV-VJGNERBWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.67, ALogP 5.38, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@H]2C1
InChIKey: HZRBQOVFGXEZMI-IARZGTGTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.64, ALogP 4.87, HBA 3, HBD 1, PSA 52.65, QED 0.52
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: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 4.04 nM (pChEMBL 8.390000343322754)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
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 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 = 531 nM (pChEMBL 6.28000020980835)
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 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 = 114 nM (pChEMBL 6.940000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
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 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 = 124 nM (pChEMBL 6.909999847412109)
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 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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)c3ccoc3)c3ccccc3)C[C@H]2C1
InChIKey: VVFJBOAJQRQKHT-NXCFDTQHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.6, ALogP 4.46, HBA 4, HBD 1, PSA 65.79, QED 0.55
Compound (SMILES): Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)C[C@H]2C1
InChIKey: QMEBBFPAAQCYOC-VGPBXHGJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.63, ALogP 3.59, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIKey: TUWONPCQQPXZAL-BDTNDASRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.54, ALogP 2.83, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIKey: UAMFSDJWIBUFFW-GSLIJJQTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.08, ALogP 5.09, HBA 3, HBD 1, PSA 52.65, QED 0.58
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
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): CCOCCn1nc(C)c2nc(N3CCNCC3)nc(Nc3ccccn3)c21
InChIKey: ZHZMWQQYGLFACT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 382.47, ALogP 1.72, HBA 9, HBD 2, PSA 93.02, QED 0.6
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccc3)c21
InChIKey: XIEAYYVLHOZOEO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 395.51, ALogP 2.58, HBA 8, HBD 2, PSA 80.13, QED 0.57
Compound (SMILES): C=CCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: BWDFKJLWRRJJBS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 1.01 nM (pChEMBL 9)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in HEK cells by GTPgammaS binding assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): O=C(N[C@@H](CCN1C[C@@H]2CN(C(=O)c3c(Cl)cccc3Cl)C[C@@H]2C1)c1ccccc1)C1CCCC1
InChIKey: RYPQMOYFQGEWGP-FBLLAGFSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514.5, ALogP 5.44, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): Cc1cc(F)cc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIKey: FQPZJAJAPZQKDN-WEWMWRJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.65, ALogP 4.88, HBA 3, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): COc1cc(C)c(C(=O)N2C[C@H]3CN(CC[C@H](NC(=O)C4CCCC4)c4ccccc4)C[C@H]3C2)c(C)c1
InChIKey: XAXDOVSBAFYIDI-REUBFRLUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 503.69, ALogP 4.75, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C(CCc1ccc(O)cc1)CC(O)Cc1ccccc1
InChIKey: VCYPQOKOSXRSOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
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: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
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: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.32, ALogP 1.32, HBA 6, HBD 0, PSA 96.34, QED 0.59
Compound (SMILES): CCOCCn1nc(C)c2nc(N3CCNCC3)nc(Nc3cccc(C)n3)c21
InChIKey: XCUNWJSUUNZLPM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 396.5, ALogP 2.03, HBA 9, HBD 2, PSA 93.02, 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 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 410.53, ALogP 2.28, HBA 9, HBD 2, PSA 93.02, QED 0.55
Compound (SMILES): CCOCCn1nc(C)c2nc(N3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIKey: COIONXOQVKNMPQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 396.5, ALogP 2.03, HBA 9, HBD 2, PSA 93.02, QED 0.59
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIKey: AFNXLLBJVMVVLQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
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: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.86, ALogP 4.3, HBA 5, HBD 0, PSA 69.67, QED 0.4