lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3cccc4ccccc34)[C@H]2O)[C@@H]1O)c1cccc2ccccc12
InChIKey: NGAVLXRPPPXPBC-JBKGHAIWSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to galectin 8N terminal domain at 20 degC by fluorescence polarization assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 666.7, ALogP 1.36, HBA 13, HBD 6, PSA 192.44, QED 0.15
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@@H]1O)c1ccc2ccccc2c1
InChIKey: KEJWZCGDCBXZIR-JBKGHAIWSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to galectin 8N terminal domain at 20 degC by fluorescence polarization assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 666.7, ALogP 1.36, HBA 13, HBD 6, PSA 192.44, QED 0.15
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)c(I)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: OXWLQFOLXMGQTM-CHKHYCHESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.27, ALogP 3.04, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2cc(I)c(OC)c(I)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: TVDANBVAWXCYSJ-MKRRPMGHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 541.17, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1.Cl
InChIKey: CACJRDOFRVCXPK-WIOPOQQRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.43, ALogP 3.21, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC2CC2)N3C)cc1.Cl
InChIKey: JXMNHUDMPQBBLE-BAEQUSMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 315.41, ALogP 2.97, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1.Cl
InChIKey: LRISBEQMFXITND-HEHWQVRWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.44, ALogP 3.36, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)n1)C(=O)O
InChIKey: LWHZXDYTGUIQFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in PMNL cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 575.96, ALogP 7.27, HBA 7, HBD 2, PSA 93.57, QED 0.08
Compound (SMILES): CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-OAQYLSRUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cc(C)c(-c3ccccc3)cc2OC)n1)C(=O)O
InChIKey: ORCISIWKCUVQKL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in PMNL cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.06, ALogP 7.37, HBA 6, HBD 2, PSA 84.34, QED 0.12
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccccc1F
InChIKey: ZSRUMWXDCGNNPN-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO cells using [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccccc1Cl
InChIKey: SAFBQFCXQCUPQN-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO cells using [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.85, ALogP 3.15, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccccc1C(F)(F)F
InChIKey: ZOWSXPJLDABSMI-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO cells using [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.4, ALogP 3.52, HBA 4, HBD 2, PSA 61.69, QED 0.87
Compound (SMILES): C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1
InChIKey: HYVZYASDRIAOPU-BJOHPYRUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): CCCN1CCC[C@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: ANYSYRVXKLTFPB-ZFWWWQNUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): Oc1cccc(-c2nnc(-c3cccc(O)c3)nn2)c1
InChIKey: YDADTNARCJIMQM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 266.26, ALogP 2.01, HBA 6, HBD 2, PSA 92.02, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: ARBMSJKZZZWLOE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.27, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1ccc(C(=O)CCc2ccccc2)cc1OC1CCOC1
InChIKey: DIDMAXDCPLPGMV-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 3.68, HBA 4, HBD 0, PSA 44.76, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CC2CCCCC2)cc1OC1CCOC1
InChIKey: JJMSNKADXPXKPC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 318.41, ALogP 4.02, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CCCC(=O)c1ccc(OC(F)F)c(Oc2ccccn2)c1
InChIKey: KWJSYYRZFWZKCZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.3, ALogP 4.46, HBA 4, HBD 0, PSA 48.42, QED 0.71
Compound (SMILES): CCCC(=O)c1ccc(OC(F)F)c(OC2CCOCC2)c1
InChIKey: PHDDCAWVDPQOFB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 314.33, ALogP 3.83, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CC(C)CC(=O)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: IXURVUHDDXFYDR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human cloned PDE7A1 catalytic domain expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.33, ALogP 3.68, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): Oc1cccc(-c2cnc(-c3cccc(O)c3)s2)c1
InChIKey: OYFRXCWZMBHNHW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human hepatic CYP2B6
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CN(CCCc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: BLVCQEQYUJYJDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 292.38, ALogP 3.87, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): O=C(O)CCC(=O)c1ccccc1
InChIKey: KMQLIDDEQAJAGJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.19, ALogP 1.73, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Binding affinity to human TNIK
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.36, ALogP 3.75, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): O=C(CCC1CCCCC1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: PKBLAZWRJBDVSC-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.42, ALogP 5, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: CPRRZYUTSOZMLR-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.37, ALogP 4.27, HBA 4, HBD 0, PSA 44.76, QED 0.66
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: XQHOSMPOYDBZSO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.29, ALogP 4.7, HBA 3, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): O=C(CC1CCCCC1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: DIBFAFWXUWEHTI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.31, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): O=C(CCCc1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: IHYIJARFQFSVJI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 356.32, ALogP 5.1, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): Oc1cccc(-c2nsc(-c3cccc(O)c3)n2)c1
InChIKey: OYXDKVOVGLCIIZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.31, ALogP 3.28, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): CN(CCCc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIKey: WCCBYXOCEYYKCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 306.41, ALogP 3.88, HBA 2, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CN(CCC)CCC)cc2)cc1
InChIKey: CGLJDTUPXKUYST-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonist activity at histamine H2 receptor in guinea pig atrium assessed as changes in rate of spontaneous beat
Measurement: EC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.62, ALogP 6.6, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: GLDSKRNGVVYJAB-DQSJHHFOSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Binding affinity to human AMPKA1
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 516.67, ALogP 5.37, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): CC(C)CC(=O)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: WSHHEXFRSSGSLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.36, ALogP 4.84, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): O=C(CC1CCCCC1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: HRACJZOSAUAQQQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 354.39, ALogP 4.61, HBA 4, HBD 0, PSA 44.76, QED 0.67
Compound (SMILES): O=C(CCCc1ccccc1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: CJLADLUWBYRIOO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.4, ALogP 4.66, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1
InChIKey: ZDIRJFZMLIDEQX-YJYVSZKDSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 564.61, ALogP -1.81, HBA 11, HBD 8, PSA 198.04, QED 0.18
Compound (SMILES): COc1cccc(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
InChIKey: QBKIEMZLDPHISU-CWKIZLMASA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to galectin 8N terminal domain at 20 degC by fluorescence polarization assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 624.67, ALogP -1.79, HBA 13, HBD 8, PSA 216.5, QED 0.15
Compound (SMILES): O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@@H]1O)c1ccc2ccccc2c1
InChIKey: GQWSITVOKHOLLL-SCODVAETSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 664.73, ALogP 0.5, HBA 11, HBD 8, PSA 198.04, QED 0.13
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cccc4ccccc34)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: PCKAYEAPANSUOE-ZOGZNNMUSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 550.56, ALogP -2.01, HBA 11, HBD 7, PSA 196.27, QED 0.19
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OC(=O)c1cccc2ccccc12
InChIKey: CNUQWQWKOYKPBP-AGZUGLJOSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.49, ALogP -1.73, HBA 12, HBD 6, PSA 184.6, QED 0.23
Compound (SMILES): CN(Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)C1CCCCC1
InChIKey: DYZYFNKKYJDTTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 376.59, ALogP 6.1, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): COc1cc(C(CC(C)=O)c2cnc3ccccc3c2)ccc1Oc1ccccn1
InChIKey: JBATWLGSNPAREQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human cloned PDE9A2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.46, ALogP 5.54, HBA 5, HBD 0, PSA 61.31, QED 0.41
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: LQPCABVKUZFZCC-GNQYJHKCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: WCTHXORWWZOJGX-HHZCPPTISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 289.38, ALogP 2.43, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc([N+](=O)[O-])cc2)N3C)cc1.Cl
InChIKey: DILAIXDPRRLKOQ-DXWGQUKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 424.5, ALogP 3.96, HBA 6, HBD 0, PSA 81.91, QED 0.38
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)cc2)N3C)cc1.Cl
InChIKey: BTBAPWWSVZCOSR-DXWGQUKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.52, ALogP 3.63, HBA 5, HBD 1, PSA 64.79, QED 0.6
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(NC(C)=O)cc2)N3C)cc1.Cl
InChIKey: JPRQFPVEGGQSSX-CLDCJMNLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.55, ALogP 4.01, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(Br)c2)N3C)cc1.Cl
InChIKey: QRNLLMHKIXCFGM-IYIFBUTFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 473.41, ALogP 4.39, HBA 5, HBD 1, PSA 64.79, QED 0.5
Compound (SMILES): Oc1ccc(-c2cc(-c3cccc(O)c3)cs2)cc1
InChIKey: JECPEAXUEYTRPA-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human hepatic CYP2B6
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIKey: XDKYBPGIBVMHHB-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC1CC(C)CN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)C1
InChIKey: YWPYNYLSFPUIOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.59, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CC(=O)c1c(-c2ccncc2)[nH]c(-c2ccncc2)c1C
InChIKey: CFDCGXXHXUZSNP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Binding affinity to human CK1delta
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 277.33, ALogP 3.65, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): NC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIKey: QKAONCSNINNEGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding affinity to human DRAK1
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 296.31, ALogP 3.06, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNCC1
InChIKey: CIGMIXWAESLRNR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Binding affinity to human BRK
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.37, ALogP 2.31, HBA 6, HBD 3, PSA 88.99, QED 0.68
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2cc(Br)c(N)c(Br)c2)N3C)cc1.Cl
InChIKey: CTNIUTSUTZHULD-JRTRGBLZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 552.31, ALogP 5.15, HBA 5, HBD 1, PSA 64.79, QED 0.4
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(I)c2)N3C)cc1.Cl
InChIKey: JVTAHMMQYMBPEN-IYIFBUTFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 520.41, ALogP 4.23, HBA 5, HBD 1, PSA 64.79, QED 0.35
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2cc(I)c(N)c(I)c2)N3C)cc1.Cl
InChIKey: ZSXFOCIJQHAVQI-JRTRGBLZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 646.31, ALogP 4.84, HBA 5, HBD 1, PSA 64.79, QED 0.28
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2c2cc(-c4ccc(C)cc4)no2)N3C)cc1.Cl
InChIKey: VAVYBCGVZAGHSF-ZNAMSDCWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.51, ALogP 5.39, HBA 4, HBD 0, PSA 38.5, QED 0.6
Compound (SMILES): Oc1cccc(-c2ccc(-c3cccc(O)c3)cc2)c1
InChIKey: OKAPKQMESLLPQL-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human hepatic CYP2B6
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: DNJRNBYZLPKSHV-RGEXLXHISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.31, ALogP 1.45, HBA 9, HBD 0, PSA 166.72, QED 0.3
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)C(=O)c1cc2ccccc2[nH]1
InChIKey: ODWCBGNDDBQGRL-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.4, ALogP 4.21, HBA 1, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)C(=O)c1cc2ccccc2n1C
InChIKey: XYLJEMZEMKXFCE-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 298.43, ALogP 4.22, HBA 2, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: XPSRUUSBAMWRQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 364.58, ALogP 5.96, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CC1CCN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1
InChIKey: DTQQVJLJZAQLBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.56, ALogP 5.57, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: KBMJTCUGAAQZDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 384.57, ALogP 5.97, HBA 2, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KMHMGJITTBRABL-AWDZXFJFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 477.61, ALogP 1.34, HBA 5, HBD 4, PSA 102.57, QED 0.48
Compound (SMILES): OC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: ROYVUWJYYRTBSK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 225.29, ALogP 2.6, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: LPKACSKZPXNEBK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 239.32, ALogP 3.25, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): CCOC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: JHSQJBKQUUEYMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 253.34, ALogP 3.64, HBA 2, HBD 0, PSA 22.12, QED 0.83
Compound (SMILES): N#CC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: RNYRVOLWCLUVFC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 234.3, ALogP 3.38, HBA 2, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C)(C)C(=O)O)n2)c1C
InChIKey: CWFCVRFNGHBTKX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 351.86, ALogP 4.45, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: CDBPVIZQDYDVOE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 379.91, ALogP 5.23, HBA 5, HBD 2, PSA 75.11, QED 0.37
Compound (SMILES): O=C(O)CSc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1
InChIKey: DQEBGENLFNMXNZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.9, HBA 6, HBD 1, PSA 81.54, QED 0.38
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: KYRBYBXVVWQIJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 5 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 466.6, ALogP 5.46, HBA 6, HBD 1, PSA 81.54, QED 0.25
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CCN1CCCCC1
InChIKey: IPENPJGNQLBYMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.56, ALogP 5.37, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IYOZNYWYRADTNN-CTZQYXLCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 519.65, ALogP 1.6, HBA 5, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YBYZHVZWINISJO-XPSCAIQQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 595.74, ALogP 2.82, HBA 5, HBD 3, PSA 110.85, QED 0.35
Compound (SMILES): N#CC1=Cc2ccc(-c3cccnc3)cc2CC1
InChIKey: ABEYVGWQDFHEFT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 232.29, ALogP 3.6, HBA 2, HBD 0, PSA 36.68, QED 0.75
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: XMIVJNDWTQQRAQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 223.27, ALogP 2.81, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc21
InChIKey: QNSOPUXDEXJMIY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 209.25, ALogP 2.88, HBA 2, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCC(=O)C3)c1
InChIKey: VMXXQQUNEIDJSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 253.3, ALogP 2.82, HBA 3, HBD 0, PSA 39.19, QED 0.83
Compound (SMILES): O=C1Cc2cc(-c3cccnc3)ccc2N1
InChIKey: LRXSVYIRRDZVNQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 210.24, ALogP 2.24, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)C(=O)O
InChIKey: MLNIGXYHGQLWLD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in PMNL cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.01, ALogP 7.06, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)C(=O)O
InChIKey: FQMPYBCEABTPIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in PMNL cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.04, ALogP 6.92, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): COc1cc(-c2ccccc2O)ccc1C#N
InChIKey: LZGNSWNEFCSNST-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 225.25, ALogP 2.94, HBA 3, HBD 1, PSA 53.25, QED 0.85
Compound (SMILES): N#Cc1ccc(C2CCCCC2O)cc1C(F)(F)F
InChIKey: MENRRRXHFQYXDW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.27, ALogP 3.6, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): O=P(O)(O)C(Cn1cnc2ccccc21)P(=O)(O)O
InChIKey: ISSICOMKRRPVPD-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 306.15, ALogP 0.72, HBA 4, HBD 4, PSA 132.88, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: AYUWLVFYCMKIOG-HMKFRJGISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 3320.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WXBWGRQQPWGBQN-MZQIYHLESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 3379.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WMLLHZTVAQAMGO-GLJBKCFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 3362.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WFGXRBRINCEDAP-YDPNOBBCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 3421.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OWDILLAJRMQULG-WXFSEBKWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 3383.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OUNVBXCQZNPRJS-JVALEFNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 3352.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: RNAOOYPBNFQBFO-OBQIICFVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 3411.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: HIJZLAIUAWNUSV-NODJQGKRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 3336.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DYYIVFGWEORZKN-VOKUODBCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 3395.83
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CC(=O)N3CCCCC3)cc2)cc1
InChIKey: NLDOPIPRAHLISM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 392.59, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: ALMYDBLKQQSJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.59, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CCN3CCCCC3)cc2)cc1
InChIKey: ADEZXGOTOXTWTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 378.6, ALogP 6, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)ccc21
InChIKey: WIUTZMQRXHUOSJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 238.29, ALogP 2.66, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CCN1C(=O)CCc2cc(-c3cccnc3)ccc21
InChIKey: JHQOUGAVAKNADW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 252.32, ALogP 3.05, HBA 2, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(Cl)c2N1
InChIKey: LNWWJGFDKHJMCB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 258.71, ALogP 3.29, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: AGJMKOWUYMABQR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 254.29, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1
InChIKey: HVELTVXSVCFFQC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 0, PSA 42.43, QED 0.84