lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CCN(CCCCO[N+](=O)[O-])CC2)cc1
InChIKey: JKFKIPYHBONANC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 490.5, ALogP 3.46, HBA 8, HBD 0, PSA 107.57, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CCN(CCCCO[N+](=O)[O-])CC2)cc1
InChIKey: ANYFNAGACQKDRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 491.49, ALogP 2.71, HBA 8, HBD 1, PSA 133.59, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: DOISXLKSSWUGNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 338.77, ALogP 2.23, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1C
InChIKey: IZCPNKDVZIURPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.85, ALogP 3.45, HBA 4, HBD 1, PSA 71.93, QED 0.76
Compound (SMILES): Cc1c(C)c(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c(C)c1C
InChIKey: QTFAFXQTVIFDBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.88, ALogP 3.76, HBA 4, HBD 1, PSA 71.93, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c(C)c1
InChIKey: DTCDDPOBJLMFDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 350.83, ALogP 3.15, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): NC(=S)N/N=C(\c1cccc(Cl)c1)c1cccc(Br)c1
InChIKey: ALSDUNNWDPRNDZ-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.69, ALogP 3.69, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(C(F)(F)F)c1
InChIKey: ZBAFQYXTBJULQF-FYJGNVAPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.24, ALogP 4.05, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Cc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIKey: UUHYYCURIRMTND-NBVRZTHBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.27, ALogP 3.34, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(\c1ccc(F)cc1)c1cccc(Br)c1
InChIKey: DQFLMQLDPNLRNE-QGOAFFKASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.23, ALogP 3.17, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: BKBWFIWTDFOUBK-QGOAFFKASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.69, ALogP 3.69, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Br)cc1)c1cccc(Br)c1
InChIKey: QZFQNEKEZHCGLR-QGOAFFKASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.14, ALogP 3.8, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O
InChIKey: LSJWXGMOPMJCHP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine receptor A2a in rat striatial membrane
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 300.32, ALogP 0.55, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: XCVMGVIPMZLFEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: UMXJQISLIGIYPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(F)c3)n2C)n(C)c1=O
InChIKey: YAQZRUHNOYDFHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 318.31, ALogP 0.69, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: MJKQEGLZEOPZNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 368.31, ALogP 1.57, HBA 7, HBD 0, PSA 71.05, QED 0.7
Compound (SMILES): Cc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: AFSVTGXZVYXITM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 314.35, ALogP 0.86, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIKey: PIVQVFFIZHFKHL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 563.67, ALogP 5.13, HBA 6, HBD 1, PSA 84.1, QED 0.3
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIKey: MQJXATYHWGVGKI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 549.64, ALogP 4.74, HBA 6, HBD 1, PSA 84.1, QED 0.43
Compound (SMILES): CC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: UWQJICGNPSDFOS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.4, ALogP 2.65, HBA 5, HBD 4, PSA 90.82, QED 0.61
Compound (SMILES): CC(C)(Cc1ccc(C(F)(F)F)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: ZFISPGSHSXGLQN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 711.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 424.42, ALogP 3.39, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): CC(C)(Cc1cccc(C(F)(F)F)c1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: AOBQGHZAKUAZSB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 436.5 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.42, ALogP 3.39, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): CC(C)(Cc1ccc(OC(F)(F)F)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: XKZCRXWEEMHDDT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.42, ALogP 3.27, HBA 6, HBD 4, PSA 100.05, QED 0.53
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: VIGWCKLXTREABD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 374.41, ALogP 2.51, HBA 5, HBD 4, PSA 90.82, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CC1
InChIKey: VVTDHDJLGYYTGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.64, ALogP 4.59, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: XWVOPOKWTRXOEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 2159 nM (pChEMBL 5.670000076293945)
Descriptors: MW 464.64, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CC2)S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: BUZRERKWTGJPRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 8312 nM (pChEMBL 5.079999923706055)
Descriptors: MW 494.66, ALogP 3.86, HBA 6, HBD 0, PSA 65.98, QED 0.43
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CC1
InChIKey: MOHNVYNDWAHEEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 532.63, ALogP 4.87, HBA 5, HBD 0, PSA 56.75, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCN(CCCCO[N+](=O)[O-])CC2)cc1
InChIKey: QRCQUEDVIMEIAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 488.49, ALogP 3.37, HBA 8, HBD 0, PSA 107.57, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCN(CCCCO[N+](=O)[O-])CC2)cc1
InChIKey: HDDIYOVPLWDDPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 489.48, ALogP 2.62, HBA 8, HBD 1, PSA 133.59, QED 0.33
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)nc32)c1
InChIKey: WUEBMTNCIUQAAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.79, ALogP 2.23, HBA 5, HBD 1, PSA 84.82, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=S)[nH]c3ccc(Cl)cc32)cc1C
InChIKey: XGUKQJNTBMFLGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.87, ALogP 4.21, HBA 4, HBD 1, PSA 54.86, QED 0.7
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VHJZVQVHJHUWNG-LJAQVGFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 676.81, ALogP 3.63, HBA 8, HBD 2, PSA 152.69, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: ALLHEJMQIBVNHN-PMERELPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 690.84, ALogP 4.02, HBA 8, HBD 2, PSA 152.69, QED 0.3
Compound (SMILES): C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: DYOKDAQBNHPJFD-JNTBEZBXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) by SPR assay
Measurement: Kd = 12730 nM (pChEMBL 4.889999866485596)
Descriptors: MW 516.68, ALogP 4.13, HBA 6, HBD 3, PSA 128.97, QED 0.48
Compound (SMILES): CCCc1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JNILOFBNNHPODI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCC(NC(=O)c1ccc2cc(C)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1)c1ccccc1
InChIKey: IYSIDRMGJXZLKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2433 from human PPARalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 7.24, HBA 3, HBD 2, PSA 71.33, QED 0.23
Compound (SMILES): NC(=S)N/N=C(\c1ccc(C(F)(F)F)cc1)c1cccc(Br)c1
InChIKey: AXNLLLBHXXPCHL-FYJGNVAPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.24, ALogP 4.05, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Cc1ccc(/C(=N\NC(N)=S)c2cccc(Br)c2)cc1
InChIKey: IOXFIFMULNCUSH-NBVRZTHBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 348.27, ALogP 3.34, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(F)c1F
InChIKey: FKKLXSBMBXISMC-UYRXBGFRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.22, ALogP 3.31, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1c(F)cccc1F
InChIKey: BSLHGVXHIOPZFK-UYRXBGFRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.22, ALogP 3.31, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C(\c1cc(F)cc(F)c1)c1cccc(Br)c1
InChIKey: DJDZAHCEPMBTNJ-UYRXBGFRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.22, ALogP 3.31, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C(\c1cc(Cl)cc(Cl)c1)c1cccc(Br)c1
InChIKey: AIJUIDHUEKKKCL-UYRXBGFRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.13, ALogP 4.34, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): COc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: SDEMBXFOALFRQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 330.34, ALogP 0.56, HBA 8, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): CC(C)(Cc1ccc(Cl)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: JLPFCLPUWJYNLF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 390.87, ALogP 3.02, HBA 5, HBD 4, PSA 90.82, QED 0.61
Compound (SMILES): CC(C)(Cc1ccc(Br)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: CUTPRGMUKBUUQS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 103.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 435.32, ALogP 3.13, HBA 5, HBD 4, PSA 90.82, QED 0.56
Compound (SMILES): CC(C)(Cc1ccccc1C(F)(F)F)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: BQUFGSLHZGADCH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 424.42, ALogP 3.39, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-GOSISDBHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 2725 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CC1
InChIKey: VFUQKLHANIZIQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 4755 nM (pChEMBL 5.320000171661377)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.46
Compound (SMILES): CC(CCN1CCN(c2ccccc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MFBRVGWZBCQSSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.58, ALogP 3.72, HBA 4, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCC(C)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FLTTZQVAMFZDGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 453.61, ALogP 3.73, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DPYUFQCUTCRCNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 491.58, ALogP 4.74, HBA 4, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: JVDBYHMYZZPANM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.48, ALogP 4.74, HBA 5, HBD 1, PSA 92.91, QED 0.46
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HGVVCSZODUSUMM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.45, ALogP 4.78, HBA 5, HBD 0, PSA 75.92, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XDHCWTUZCOFKRH-CIKBGXLUSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 512.73, ALogP 6.84, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PHOVIPPURLHZTI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 446.55, ALogP 6.59, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: CAEQBTDFYZGGNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 7.24, HBA 3, HBD 2, PSA 71.33, QED 0.23
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12
InChIKey: HOWMTYZTQKZIEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2433 from human PPARalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 6.6, HBA 3, HBD 2, PSA 71.33, QED 0.27
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UEJPFCHOVUNXKX-MXAYSNPKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.24, ALogP 5.07, HBA 2, HBD 2, PSA 50.41, QED 0.29
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(Br)c1F
InChIKey: HWECSWDKKXYNOZ-UYRXBGFRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.13, ALogP 3.94, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc(F)c(Br)c1
InChIKey: OTGYWWBVAAVTHA-UYRXBGFRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.13, ALogP 3.94, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(F)c(F)c(F)c1
InChIKey: XGWAGRDZMPYGIY-MOSHPQCFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.21, ALogP 3.45, HBA 2, HBD 2, PSA 50.41, QED 0.37
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(F)c(F)c(F)c1F
InChIKey: YXSWYTGNXLEEBE-BKUYFWCQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.2, ALogP 3.59, HBA 2, HBD 2, PSA 50.41, QED 0.2
Compound (SMILES): NC(=S)N/N=C(/c1ccccc1)c1ccccc1F
InChIKey: DYVZRTWWGDYCJA-LGMDPLHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 2.41, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): COc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: ULUMTYRKOVZPNM-JXOAFFINSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.17, ALogP -2.49, HBA 13, HBD 7, PSA 273.6, QED 0.17
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: AREUQFTVCMGENT-UAKXSSHOSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as concentration required to 50% maximal response of compound 3 at 10 uM by fura2/AM assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 502.13, ALogP -2.36, HBA 12, HBD 7, PSA 264.37, QED 0.18
Compound (SMILES): COc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: JNRBLCLWOFKVDV-JXOAFFINSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.19, ALogP -2.61, HBA 11, HBD 6, PSA 227.07, QED 0.24
Compound (SMILES): Cn1c(=O)cc2c3c(c(N)ccc31)C(=O)c1ccccc1-2
InChIKey: KWULQQPKJVEXMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 276.3, ALogP 2.33, HBA 4, HBD 1, PSA 65.09, QED 0.5
Compound (SMILES): CCOc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: JALKRHQYYXOVJR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.48, ALogP 2.77, HBA 6, HBD 4, PSA 100.05, QED 0.54
Compound (SMILES): COc1cccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)c1
InChIKey: DTNVYZQGITUDPJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 278.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): CC(CCN1CCN(c2ccc(F)cc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: QSBMDWLJXJISML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.57, ALogP 3.86, HBA 4, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: DCLARSBPMWIGTG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.53, ALogP 4.76, HBA 7, HBD 1, PSA 111.37, QED 0.37
Compound (SMILES): CN(CCC(c1ccccc1)c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: FJLFZEKGZNUNFW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.44, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1ccccc1
InChIKey: MEMSOCXJXAIBNT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.39, ALogP 4.82, HBA 4, HBD 0, PSA 72.68, QED 0.48
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIKey: SHFYVPZHOUHXJZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.5, ALogP 4.37, HBA 7, HBD 1, PSA 111.37, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCCC1
InChIKey: HEHDBTXQQZDKLF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 444.54, ALogP 3.94, HBA 5, HBD 2, PSA 82.5, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N(C)C
InChIKey: HZZMEZIKHHEEDD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 418.5, ALogP 3.4, HBA 5, HBD 2, PSA 82.5, QED 0.68
Compound (SMILES): CC(=O)NCc1ccc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)cc1C
InChIKey: YZEGLIPBNUNNGN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.27, HBA 5, HBD 2, PSA 79.26, QED 0.72
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc12
InChIKey: CBRDFXWDCHPLBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2433 from human PPARalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 7.03, HBA 3, HBD 2, PSA 71.33, QED 0.21
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(SC)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: CDIKORAYWDUOQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2433 from human PPARalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.71, ALogP 7.97, HBA 4, HBD 2, PSA 71.33, QED 0.18
Compound (SMILES): CCC(C(=O)Nc1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: LZKKDOUXFIOQEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2433 from human PPARalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 7.8, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: ADFLVKAWSSGDBU-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: NDMAMOPJTVHRPP-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 475.53, ALogP 1.9, HBA 7, HBD 6, PSA 191.26, QED 0.21
Compound (SMILES): NC(=S)N/N=C(/c1ccc(Br)cc1)c1ccccc1F
InChIKey: BARXRKDXBRYEOI-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.23, ALogP 3.17, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/c1ccc(Br)cc1)c1ccccc1Br
InChIKey: WWVHUIPWMFUTBQ-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.14, ALogP 3.8, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): NC(=S)N/N=C(\c1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: JSKBZEBFXBMGOH-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.23, ALogP 3.17, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIKey: DEVACLPTKXLGBN-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.69, ALogP 3.69, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): NC(=S)NN=C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: FPBINNFTNQSQFI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.14, ALogP 3.8, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): NC(=S)N/N=C(/c1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: RRMHTAUXLMYPTM-FYJGNVAPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.24, ALogP 4.05, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Cc1ccc(/C(=N\NC(N)=S)c2ccc(Br)cc2)cc1
InChIKey: VFDNQCFIHZOSJF-NBVRZTHBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.27, ALogP 3.34, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: FOZCNVFQOJRHFF-UAKXSSHOSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as concentration required to 50% maximal response of compound 3 at 10 uM by fura2/AM assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 422.15, ALogP -2.48, HBA 10, HBD 6, PSA 217.84, QED 0.26
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: PSCYVLDWGJFURN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 414.46, ALogP 5.69, HBA 4, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OC2(c1ccccc1)c1ccccc1
InChIKey: XLSYJZPQBBHHPO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.46, ALogP 4.9, HBA 5, HBD 0, PSA 85.21, QED 0.33
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: XHDJSUKDEMSOOA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 476.53, ALogP 5.65, HBA 6, HBD 0, PSA 91.14, QED 0.32
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C2c3ccccc3Oc3ccccc32)CC1
InChIKey: FVWNSKCGLSHUMS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 431.45, ALogP 4.61, HBA 6, HBD 0, PSA 85.15, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N2CCCNc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: XVTJVQICSDHKDD-MHZLTWQESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 548.76, ALogP 4.1, HBA 5, HBD 2, PSA 71.16, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: XTIWITBMTVGYLG-PMERELPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 584.79, ALogP 4.64, HBA 5, HBD 1, PSA 64.06, QED 0.45
Compound (SMILES): CN1CCCN(C(=S)[C@@H]2CCCN2C(=O)NCc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)CC1
InChIKey: CQQCQRQIFMWQMH-LJAQVGFWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 605.21, ALogP 4.99, HBA 5, HBD 1, PSA 64.06, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: DSXLXIPPBYSPSK-PMERELPUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 632.83, ALogP 4.4, HBA 6, HBD 1, PSA 88.67, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: UILRVXAQZKZLBN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 513.6, ALogP 6.55, HBA 5, HBD 2, PSA 79.26, QED 0.29
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)cc2C)n1
InChIKey: HUJUWOZUJZKBDW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.47, ALogP 4.13, HBA 6, HBD 1, PSA 67.98, QED 0.55
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)c(Cl)c2)n1
InChIKey: MJHMGTYNRCLWJK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.89, ALogP 4.47, HBA 6, HBD 1, PSA 67.98, QED 0.52
Compound (SMILES): CCCc1cc2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WRKLSZQCSKSDIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2433 from human PPARalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 8.14, HBA 3, HBD 2, PSA 71.33, QED 0.19
Compound (SMILES): CCCc1c(SC)c2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YWRCLPWCJQIOPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2433 from human PPARalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.76, ALogP 8.86, HBA 4, HBD 2, PSA 71.33, QED 0.15
Compound (SMILES): CCCc1c(SC)c2ccc(NC(=O)C(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZMGXUFQMCWERPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.76, ALogP 8.86, HBA 4, HBD 2, PSA 71.33, QED 0.15
Compound (SMILES): CCCCCc1cc2c(c(C(=O)O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: ONTMVGJDPXZQKB-SJLPKXTDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 342.48, ALogP 5.73, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): COCc1cc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1
InChIKey: ZKQPJCFASKEYAL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 479.56, ALogP 4.43, HBA 8, HBD 3, PSA 124.48, QED 0.24
Compound (SMILES): CNCc1cc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1
InChIKey: OLHRAPVKZSUQLY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 478.58, ALogP 4.01, HBA 8, HBD 4, PSA 127.28, QED 0.21
Compound (SMILES): Cc1n[nH]c(C)c1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: DBQIGPPIAXXZLB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 2844 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.54, ALogP 4.89, HBA 6, HBD 4, PSA 126.11, QED 0.24
Compound (SMILES): COC(=O)Cn1nc(C)c(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c1C
InChIKey: BHABIMFLZUWIMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 521.6, ALogP 4.54, HBA 9, HBD 3, PSA 141.55, QED 0.17
Compound (SMILES): COc1ccccc1C(CC(C)C)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O
InChIKey: ALGGHMKJRRYWGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.59, ALogP 5.81, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): COc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: HQKJWIPMGGAVGS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.59, ALogP 5.81, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1
InChIKey: BMOHLTABKALFMV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 475.59, ALogP 5.81, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1F
InChIKey: ZUASJMLJMPWKTC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.55, ALogP 5.94, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(OCc3ccccc3)ccc21.Cl
InChIKey: WWIVDDWMWBWRJK-KGQXAQPSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.5, ALogP 4.09, HBA 4, HBD 2, PSA 44.73, QED 0.59