lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)nc1-c1ccccc1
InChIKey: GTTKYBQOSRZOCU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 468.56, ALogP 3.74, HBA 7, HBD 1, PSA 87.39, QED 0.44
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: KHXPSURTKBYAGR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.58, ALogP 3.27, HBA 7, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: QQRCJDXNQUJDOJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.58, ALogP 3.27, HBA 7, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)cc1-c1ccccc1
InChIKey: GZHBXKUIUUITRQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 467.57, ALogP 4.34, HBA 6, HBD 1, PSA 74.5, QED 0.44
Compound (SMILES): O=C(CNc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
InChIKey: ONHOEPQQKCJUSE-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 283.29, ALogP 2.27, HBA 5, HBD 4, PSA 98.24, QED 0.43
Compound (SMILES): Cc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIKey: KSGAXVJQIURHFA-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIKey: KRFQWVXRVPHWCH-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 246.27, ALogP 1.74, HBA 5, HBD 2, PSA 75.35, QED 0.64
Compound (SMILES): O=C(Cn1ccnc1-c1ccccc1)c1ccc(O)c(O)c1
InChIKey: WIZZRWWXSSWLEO-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 294.31, ALogP 2.84, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): Cc1cn(CC(=O)c2ccc(O)c(O)c2)cn1
InChIKey: GGJZSBCTAORAJJ-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): O=C(Cn1cnc(Br)c1)c1ccc(O)c(O)c1
InChIKey: SIKHMRZZDLWBKR-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.11, ALogP 1.94, HBA 5, HBD 2, PSA 75.35, QED 0.67
Compound (SMILES): O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1
InChIKey: ILEKMJJREWCPRD-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 2, PSA 75.35, QED 0.56
Compound (SMILES): CCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
InChIKey: KFROXYXJRFFIAB-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human recombinant PAI1 assessed as rate of AMC release after 30 mins
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.43, ALogP 1.3, HBA 8, HBD 4, PSA 152.44, QED 0.53
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)oc2nc(N)nc(N)c12
InChIKey: FEZGMOSKDRYDFY-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 445.46, ALogP 1.89, HBA 9, HBD 5, PSA 194.66, QED 0.34
Compound (SMILES): Cc1c(Sc2cccc3ccccc23)oc2nc(N)nc(N)c12
InChIKey: WWGMCCMWXAGEOK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 322.39, ALogP 4, HBA 6, HBD 2, PSA 90.96, QED 0.58
Compound (SMILES): Cc1c(Sc2ccc3ccccc3c2)oc2nc(N)nc(N)c12
InChIKey: IIQMDNNJGHZXKR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 322.39, ALogP 4, HBA 6, HBD 2, PSA 90.96, QED 0.58
Compound (SMILES): Cc1cccc(C)c1Sc1oc2nc(N)nc(N)c2c1C
InChIKey: QYJAHVUNGITYRR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 300.39, ALogP 3.46, HBA 6, HBD 2, PSA 90.96, QED 0.75
Compound (SMILES): Cc1c(Sc2c(Cl)cccc2Cl)oc2nc(N)nc(N)c12
InChIKey: GYNNMKDPYDNNQS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 341.22, ALogP 4.15, HBA 6, HBD 2, PSA 90.96, QED 0.73
Compound (SMILES): COc1ccc(OC)c(Sc2oc3nc(N)nc(N)c3c2C)c1
InChIKey: KOULRJAJSBRSFD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 332.39, ALogP 2.86, HBA 8, HBD 2, PSA 109.42, QED 0.75
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc3ncccc3c2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: FFCGDWHJQULLBQ-GOTSBHOMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 498.52, ALogP 5.77, HBA 4, HBD 2, PSA 77.81, QED 0.39
Compound (SMILES): Cc1csc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)n1
InChIKey: IDTUWAYZIAVIOT-IRXDYDNUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 468.52, ALogP 4.99, HBA 5, HBD 2, PSA 77.81, QED 0.54
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: GTAGMSDQRJKUNO-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 530.57, ALogP 4.74, HBA 4, HBD 3, PSA 108.01, QED 0.39
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cn2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: CJFOCNWCMLEDOZ-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 531.55, ALogP 4.14, HBA 5, HBD 3, PSA 120.9, QED 0.4
Compound (SMILES): O=C1CC(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2)C(=O)N1
InChIKey: RGFNPCCTJCQSLV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 6451 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.2, ALogP 3.99, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ccccc3)cc2)S1
InChIKey: HVQBTDHBNQXHKK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 299.35, ALogP 3.37, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1
InChIKey: CEZZBCMZOCJIEY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 299.35, ALogP 3.37, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2oc(-c3ccc(O)cc3O)cc12
InChIKey: CNPMAFLUEHEXRE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal 6His-tagged recombinant human DYRK1A (674 to 763 residues) expressed in Escherichia coli BL21(DE3) using RARPGTPALRE as substrate incubated for 60 mins in presence of ATP/NADH by enzymatic assay
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.38, ALogP 4.73, HBA 5, HBD 3, PSA 83.06, QED 0.6
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCCCC1
InChIKey: RHMXRUDDABBEME-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 262.4, ALogP 3.01, HBA 1, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCCCC1Cc1ccccc1
InChIKey: DNKJIHBHAFUTQD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 352.52, ALogP 4.62, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCN(CCc4coc5ccc(F)cc45)CC3)c2c1
InChIKey: LJLSARRTRNJITL-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 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.44, ALogP 5.26, HBA 3, HBD 1, PSA 55.96, QED 0.52
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccc(F)cc45)CC3)c2c1
InChIKey: NPRLDPZUJGMBPW-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.42, ALogP 5.52, HBA 2, HBD 1, PSA 32.17, QED 0.51
Compound (SMILES): COc1ccc2occ(CCN3CC=C(c4c[nH]c5ccccc45)CC3)c2c1
InChIKey: RXVKGDHVYOJJTH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.47, ALogP 5.25, HBA 3, HBD 1, PSA 41.4, QED 0.52
Compound (SMILES): COc1ccc2occ(CCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)c2c1
InChIKey: NSMZOIQJWZNXFF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.46, ALogP 5.39, HBA 3, HBD 1, PSA 41.4, QED 0.5
Compound (SMILES): COc1ccc2occ(CCN3CC=C(c4c[nH]c5cc(F)ccc45)CC3)c2c1
InChIKey: QISVAQSXXNWNPZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 390.46, ALogP 5.39, HBA 3, HBD 1, PSA 41.4, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(OC)c1OC
InChIKey: GHQYAKZDBZTTSS-RUDMXATFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cells cotransfected with mCherry-CAXX assessed as increase in KRAS G12V-plasma membrane dissociation incubated for 48 hrs by quantitative confocal microscopic method
Measurement: IC50 = 24640 nM (pChEMBL 4.610000133514404)
Descriptors: MW 377.23, ALogP 4.37, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: BYKMGEQBYKFXLS-RUDMXATFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cells cotransfected with mCherry-CAXX assessed as increase in KRAS G12V-plasma membrane dissociation incubated for 48 hrs by quantitative confocal microscopic method
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.34, ALogP 3.52, HBA 6, HBD 0, PSA 87.9, QED 0.33
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2ccncc2)N=C1N
InChIKey: IMGNUVBMHZZYCN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 266.3, ALogP 1.11, HBA 4, HBD 1, PSA 71.58, QED 0.88
Compound (SMILES): Oc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: IGICQJPCPUZJJR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.42, ALogP 5.16, HBA 6, HBD 1, PSA 68.88, QED 0.44
Compound (SMILES): CC(=O)Oc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: ITHIOJNIPQPABL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.46, ALogP 5.38, HBA 7, HBD 0, PSA 74.95, QED 0.26
Compound (SMILES): Nc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: OZSHYWPSAUPTKK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 422.44, ALogP 5.04, HBA 6, HBD 1, PSA 74.67, QED 0.42
Compound (SMILES): CNc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: KGPDAHKYKYCJKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.46, ALogP 5.5, HBA 6, HBD 1, PSA 60.68, QED 0.4
Compound (SMILES): CN(CCO)CCC(=O)c1ccco1
InChIKey: HPHZJZSVZSGYOM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 197.23, ALogP 0.78, HBA 4, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): CC(C)(C)N(CCO)CCC(=O)c1ccco1
InChIKey: UFHWXWLINGGWAG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.31, ALogP 1.95, HBA 4, HBD 1, PSA 53.68, QED 0.77
Compound (SMILES): O=C(CCN(CCO)CCO)c1ccco1
InChIKey: MEAOWERYIPTUQP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 227.26, ALogP 0.14, HBA 5, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): CCCCN(CCO)CCC(=O)c1ccco1
InChIKey: UGQDIZWFKMXFBW-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 239.31, ALogP 1.95, HBA 4, HBD 1, PSA 53.68, QED 0.67
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1ccco1
InChIKey: DCZMNFQBOIDRNH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 225.29, ALogP 1.56, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1ccco1
InChIKey: AOZPSMXCNWTBCN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 273.33, ALogP 2.35, HBA 4, HBD 1, PSA 53.68, QED 0.75
Compound (SMILES): CN(CCC(=O)c1ccco1)Cc1ccccc1
InChIKey: QCFRFMCOBPJRBJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 243.31, ALogP 2.98, HBA 3, HBD 0, PSA 33.45, QED 0.73
Compound (SMILES): CCN(CCC(=O)c1ccco1)Cc1ccccc1
InChIKey: LWTICGKSBGKGPM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 257.33, ALogP 3.37, HBA 3, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccc(F)cc1)Cc1ccccc1
InChIKey: PYVRZRBHFLPHBT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.42, ALogP 4.7, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCN(CCC(=O)c1ccc(F)cc1)Cc1ccccc1
InChIKey: YRTPJTVNBKUSMH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 285.36, ALogP 3.92, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1ccc(F)cc1
InChIKey: CAIUKACLTCOIED-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.32, ALogP 2.1, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: JSASWRWALCMOQP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CN(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: IKUSCBOQDLHKRC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 303.4, ALogP 4.54, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1ccc2ccccc2c1
InChIKey: VDONTBKHHHLXTN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CCCCCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
InChIKey: ZJLHSPLLXQXMBJ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human recombinant PAI1 assessed as rate of AMC release after 30 mins
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.52, ALogP 2.47, HBA 8, HBD 4, PSA 152.44, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(O)c(O)c1)N(Cc1ccccc1)S(=O)(=O)c1ccc(O)c(O)c1
InChIKey: VNNYASHPQGTDOU-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human recombinant PAI1 assessed as rate of AMC release after 30 mins
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 451.48, ALogP 2.09, HBA 8, HBD 4, PSA 152.44, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(O)c(O)c1)N(C1CCCCC1)S(=O)(=O)c1ccc(O)c(O)c1
InChIKey: GINZDZUXJCCWBN-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human recombinant PAI1 assessed as rate of AMC release after 30 mins
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 443.5, ALogP 2.22, HBA 8, HBD 4, PSA 152.44, QED 0.51
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1
InChIKey: NWDZABZKWUKYGL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): Cc1c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)oc2nc(N)nc(N)c12
InChIKey: SCAGPVXSZNKRRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 412.29, ALogP 4.42, HBA 6, HBD 2, PSA 90.96, QED 0.48
Compound (SMILES): COc1ccccc1Sc1oc2nc(N)nc(N)c2c1C
InChIKey: KXIZKURDZSSNBD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): COc1cccc(Sc2oc3nc(N)nc(N)c3c2C)c1
InChIKey: HFIVKEUYLXPISD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: NCEGDNXACJCNGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 332.39, ALogP 2.86, HBA 8, HBD 2, PSA 109.42, QED 0.75
Compound (SMILES): Cc1cccc(C(C)C)c1Sc1oc2nc(N)nc(N)c2c1C
InChIKey: FRCJZUGCJHVMGL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 328.44, ALogP 4.28, HBA 6, HBD 2, PSA 90.96, QED 0.75
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(C(N)=O)cc3)cn2)cc1
InChIKey: FWOOTQWQKQHEHE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 by FRET assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.33, ALogP 2.65, HBA 4, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): C[C@H](C(N)=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)cc1
InChIKey: FKVMFQHSZHUOCA-SSKFGXFMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 518.56, ALogP 4.81, HBA 4, HBD 3, PSA 108.01, QED 0.39
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(O)CC3)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: DUNBFDMCPKOBRW-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 503.54, ALogP 5.21, HBA 4, HBD 3, PSA 85.15, QED 0.41
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(O)CC3)cn2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: VQOUPGCZALSKSA-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 504.53, ALogP 4.6, HBA 5, HBD 3, PSA 98.04, QED 0.43
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C(C)(C)O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: UZOUSGTVCLCYMK-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 505.56, ALogP 5.45, HBA 4, HBD 3, PSA 85.15, QED 0.4
Compound (SMILES): O=C1NC(=O)C(Cc2ccccc2Oc2ccccc2)S1
InChIKey: DKZRMBYSICEBAW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 11270 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.35, ALogP 3.37, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Sc3ccccc3)cc2)S1
InChIKey: LFPRFJYPCFYBLV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 5064 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.42, ALogP 3.73, HBA 4, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Cc3ccccc3)cc2)S1
InChIKey: HQBKOGISEHUEHB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 9283 nM (pChEMBL 5.03000020980835)
Descriptors: MW 297.38, ALogP 3.17, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(/C=C/c3ccccc3)cc2)S1
InChIKey: FWCJOCDDVZEMJH-VOTSOKGWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.39, ALogP 3.75, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(CCc3ccccc3)cc2)S1
InChIKey: JMFHANVPSHDDHT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 311.41, ALogP 3.37, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCCC(Cc2ccccc2)C1
InChIKey: MURFOEYIMQOXKM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 352.52, ALogP 4.48, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCC(Cc2ccccc2)CC1
InChIKey: HIEVWEATEKEGPH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 352.52, ALogP 4.48, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCCCC1c1ccccc1
InChIKey: GIGLBOSGXWTEJJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 338.5, ALogP 4.75, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCCC(c2ccccc2)C1
InChIKey: RKMDPZGRAJLGJP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 338.5, ALogP 4.4, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCC(c2ccccc2)CC1
InChIKey: FBKOFAHAPWSPDQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 338.5, ALogP 4.4, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCc1cccc2c(C3=CCN(CCc4coc5ccc(OC)cc45)CC3)c[nH]c12
InChIKey: NCOVTDFDEMEMLS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 400.52, ALogP 5.82, HBA 3, HBD 1, PSA 41.4, QED 0.44
Compound (SMILES): COc1ccc2c(CCN3CC=C(c4c[nH]c5ccccc45)CC3)coc2c1
InChIKey: UNTABKGIJWYXRN-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 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 372.47, ALogP 5.25, HBA 3, HBD 1, PSA 41.4, QED 0.52
Compound (SMILES): COc1ccc2c(CCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)coc2c1
InChIKey: AGCRUJCLQRUZLK-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 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 390.46, ALogP 5.39, HBA 3, HBD 1, PSA 41.4, QED 0.5
Compound (SMILES): COc1ccc2c(CCN3CC=C(c4c[nH]c5cc(F)ccc45)CC3)coc2c1
InChIKey: CDMRZQARGYFVQQ-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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.46, ALogP 5.39, HBA 3, HBD 1, PSA 41.4, QED 0.5
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccccc3)c2)N=C1N
InChIKey: RDWGKVFCNRXSNW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.4, ALogP 2.78, HBA 4, HBD 1, PSA 71.58, QED 0.8
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: AIKOTXHNUIYVMD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.39, ALogP 2.17, HBA 5, HBD 1, PSA 84.47, QED 0.79
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccn1
InChIKey: DCYJRONKTIQNEU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.42, ALogP 2.48, HBA 5, HBD 1, PSA 84.47, QED 0.78
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1
InChIKey: WVICKDVVFIIGRI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.41, ALogP 1.88, HBA 6, HBD 1, PSA 97.36, QED 0.77
Compound (SMILES): CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1
InChIKey: INKNZABLNYYGBD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.43, ALogP 2.13, HBA 6, HBD 1, PSA 97.36, QED 0.76
Compound (SMILES): CS(=O)(=O)CNc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: BJYAUAHOFCLPGF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 514.55, ALogP 4.87, HBA 8, HBD 1, PSA 94.82, QED 0.32
Compound (SMILES): N#CNc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: MREUEHBDXHVNMD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.45, ALogP 5.35, HBA 7, HBD 1, PSA 84.47, QED 0.29
Compound (SMILES): CN(C)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: MSKLVNQVEMRNTO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.49, ALogP 5.52, HBA 6, HBD 0, PSA 51.89, QED 0.35
Compound (SMILES): CN(CCN)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: BZRWOQAKPMMBEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 479.53, ALogP 4.85, HBA 7, HBD 1, PSA 77.91, QED 0.35
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccco1)Cc1ccccc1
InChIKey: OOYDSKGYUSHGQQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 285.39, ALogP 4.15, HBA 3, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): CC(C)N(CCC(=O)c1ccco1)Cc1ccccc1
InChIKey: KLFCVWOEQRFJRE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 271.36, ALogP 3.76, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): CCc1nccnc1C(=O)CCN(CCO)CCO
InChIKey: SLPHCXTZJYENED-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 267.33, ALogP -0.1, HBA 6, HBD 2, PSA 86.55, QED 0.61
Compound (SMILES): CCc1nccnc1C(=O)CCN(CCO)C(C)C
InChIKey: CWJXXBSARSDTKH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 265.36, ALogP 1.31, HBA 5, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): CCc1nccnc1C(=O)CCN(CCO)Cc1ccccc1
InChIKey: FMFZBZJXLFOIDT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 313.4, ALogP 2.11, HBA 5, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): CCc1nccnc1C(=O)CCN(Cc1ccccc1)C(C)(C)C
InChIKey: ITUBJSAQTPKAGG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.46, ALogP 3.91, HBA 4, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): O=C(CCN(CCO)CCO)c1ccc2ccccc2c1
InChIKey: DSFUPVMXNCOXAE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 287.36, ALogP 1.7, HBA 4, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2c(Cl)cccc2c1)Cc1ccccc1
InChIKey: ZYSIPVVPZSGADL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.9, ALogP 5.98, HBA 2, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1ccc2c(Cl)cccc2c1
InChIKey: MJPSYJVNCDHYBX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.88, ALogP 4.56, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): CCCCN(CCO)CCC(=O)c1ccc2c(Cl)cccc2c1
InChIKey: OUIINRNPKTUUEZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 333.86, ALogP 4.16, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CC(C)N(CCC(=O)c1ccc(Cc2ccccc2)cc1)Cc1ccccc1
InChIKey: MHPMBSWHHKYNHC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.52, ALogP 5.76, HBA 2, HBD 0, PSA 20.31, QED 0.45
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CZZKJPXKIQSYIG-CIVDVNSDSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.45, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(C(N)=O)cc3)c(N)n2)cc1
InChIKey: RASOBZOYDVIHOU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.34, ALogP 2.23, HBA 5, HBD 2, PSA 96.16, QED 0.77
Compound (SMILES): COc1ccc(-n2ncc(-c3ccc(C(N)=O)cc3)c2N)cc1
InChIKey: DLJOTMUYQOUVAT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 by FRET assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.34, ALogP 2.23, HBA 5, HBD 2, PSA 96.16, QED 0.77
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(C#N)cc3)c(N)n2)cc1
InChIKey: RVPDZRDQXBPPGA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 by FRET assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 290.33, ALogP 3, HBA 5, HBD 1, PSA 76.86, QED 0.8
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)cc3)c(N)n2)cc1
InChIKey: ZEDCEJVRUQKGLP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 by FRET assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 344.4, ALogP 1.78, HBA 6, HBD 2, PSA 113.23, QED 0.75
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)CNC4=O)c(N)n2)cc1
InChIKey: WMSFWSYGCTUSCV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.35, ALogP 2.37, HBA 5, HBD 2, PSA 82.17, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)C(=O)NCC4)c(N)n2)cc1
InChIKey: ZBIFKWQZJMJWRU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 by FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 334.38, ALogP 2.42, HBA 5, HBD 2, PSA 82.17, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: IOZVKDXPBWBUKY-LQIBPGRFSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a chromogenic substrate assessed as inhibition of LPS-iduced procoagulant activity incubated for 1 hr prior to LPS-challenge measured after 5 hr by spectrophotometric analysis
Measurement: IC50 = 13.37 nM (pChEMBL 7.869999885559082)
Descriptors: MW 294.35, ALogP 4, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc([C@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: YTEORGORWDMMRK-ACRUOGEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 527.51, ALogP 5.52, HBA 4, HBD 3, PSA 85.15, QED 0.36
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: YTEORGORWDMMRK-HBMCJLEFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 527.51, ALogP 5.52, HBA 4, HBD 3, PSA 85.15, QED 0.36
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)S1
InChIKey: NYKLJRNMFGRTPG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 311.36, ALogP 2.81, HBA 4, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(-c3ccccc3)cc2)S1
InChIKey: RLSYGQXSWGVQMH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 2219 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.35, ALogP 3.25, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1ccccc1Oc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: HQTDFPZXAFWGBI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 313.38, ALogP 3.68, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1cccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIKey: ZHJHHHSFBFWBLR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 313.38, ALogP 3.68, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIKey: UAPVFNZAYWOYED-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.38, ALogP 3.68, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIKey: DSECPCWCNQBQNK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.41, ALogP 3.99, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCCC2(Cc3ccccc3C2)C1
InChIKey: ABEIEQCSUITISS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 364.53, ALogP 4.4, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCC2(CCc3ccccc32)CC1
InChIKey: LQODPNODUZWIMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 364.53, ALogP 4.5, HBA 1, HBD 1, PSA 32.34, QED 0.78