lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CN2CC[C@]34c5c6ccc(O)c5OC3C(=O)CC[C@]24C1C6
InChIKey: PJZRENNYRRIIGI-GGXGYQBMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 312.37, ALogP 1.03, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncnc4)ccc32)c1)C1CCCCC1
InChIKey: LEXYTVMWZODGDM-LMSSTIIKSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.63, ALogP 4.56, HBA 5, HBD 2, PSA 93.21, QED 0.47
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCCc1ccccc1
InChIKey: VUYHXRGVHZGIJY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 588.71, ALogP 6.21, HBA 7, HBD 1, PSA 87.38, QED 0.13
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(=O)n(C)c2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: CAHIYUNFMZWRQZ-SECBINFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 452.27, ALogP 3.6, HBA 7, HBD 2, PSA 112.13, QED 0.57
Compound (SMILES): Cc1cc2cc(C#N)cc(-c3ccc(C(=O)O)c(O)c3)c2o1
InChIKey: AOARHEAWEGHBJL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 293.28, ALogP 3.68, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(Cl)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: CSWGQEHEYAADCX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 587.5, ALogP 5.72, HBA 8, HBD 1, PSA 111.24, QED 0.3
Compound (SMILES): CCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1
InChIKey: MKJZZWHJRSYFCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 600.65, ALogP 3.9, HBA 8, HBD 5, PSA 146.61, QED 0.12
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccn(C)n2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: OLJWCIJGKNKVAT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 0.51, HBA 7, HBD 2, PSA 106.73, QED 0.61
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)C2CC2)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: ANQYGKVLKNBYFQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.88, ALogP 4.02, HBA 3, HBD 2, PSA 79.03, QED 0.71
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CN(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: LOCFXHHBMJOZFT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.31, ALogP 2.29, HBA 8, HBD 2, PSA 125.97, QED 0.57
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: RFLCXXZHRSOSHM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 551.69, ALogP 5.06, HBA 7, HBD 1, PSA 81.39, QED 0.2
Compound (SMILES): Fc1ccccc1CN1CCC[C@H]1COc1ccc2c(c1)OCO2
InChIKey: QCAAYORVVAWBQE-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 329.37, ALogP 3.6, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): O=C(OCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: GSNSIUYPAZPHMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.3, ALogP 1.8, HBA 8, HBD 0, PSA 118.71, QED 0.23
Compound (SMILES): N#Cc1cc(-c2cc(C(=O)O)cc3[nH]ccc23)ccc1Cl
InChIKey: LOEVXPKFXLHBHC-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.71, ALogP 4.06, HBA 2, HBD 2, PSA 76.88, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@@H]2CCCN2Cc2ccccc2)c1
InChIKey: VTHJRXXYWWWGPF-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 312.37, ALogP 3.64, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3cc4[nH]c(C(=O)N(C)C)cc4cn3)c(Cl)c2)CC1
InChIKey: VXHHRUITLRQZFT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURORA-A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.95, ALogP 3.91, HBA 5, HBD 2, PSA 90.56, QED 0.61
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2cccc(F)c2)CC1
InChIKey: QREQNCZEUBAOOX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 508.56, ALogP 3.45, HBA 6, HBD 2, PSA 112.7, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCN(CCN5CCOCC5)S(=O)(=O)c5ccc(F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: ULWOGXVITYJIMJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 990.64, ALogP 9.33, HBA 10, HBD 1, PSA 118.71, QED 0.07
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C(N)=O)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: FDMOOCBIEDAMOF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.24, ALogP 1.33, HBA 8, HBD 3, PSA 165.82, QED 0.52
Compound (SMILES): CCCCCCCc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: ZDRAZCMSUQENNX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 5559.04 nM (pChEMBL 5.25)
Descriptors: MW 372.37
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4ccccc4)c(-c4cnn(C)c4)c3n2)cnc1OC
InChIKey: IRLZQIIOZUOUHZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.55, ALogP 3.41, HBA 10, HBD 2, PSA 129.72, QED 0.29
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1ccccc1
InChIKey: XBHTWHZBPNLIOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCN(C)CC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: CXVZAPGFMCRPCD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.73, ALogP 4.21, HBA 8, HBD 1, PSA 84.63, QED 0.2
Compound (SMILES): COc1cc(-c2ccn3nc(N)cc3n2)cnc1OC
InChIKey: JUMHBOXYBKXAMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 271.28, ALogP 1.39, HBA 7, HBD 1, PSA 87.56, QED 0.77
Compound (SMILES): C#CCOc1ccc(-c2cc(/C=C\c3ccccc3)ncn2)cc1
InChIKey: PBLQMEYOFYSOAL-FLIBITNWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 min by DTNB reagent based Ellman's method
Measurement: IC50 = 7487 nM (pChEMBL 5.130000114440918)
Descriptors: MW 312.37, ALogP 4.33, HBA 3, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: FRMRLOFKQGQONW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 348.34, ALogP 0.04, HBA 6, HBD 2, PSA 142.23, QED 0.64
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(CC3CCOCC3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FHANRLSFLMVNPQ-YFXFWNCGSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 726.96, ALogP 7.42, HBA 7, HBD 2, PSA 113.2, QED 0.21
Compound (SMILES): CCOC(=O)c1cc(Cl)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIKey: OLOPQVCANYOEAV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 601.53, ALogP 6.11, HBA 8, HBD 1, PSA 111.24, QED 0.26
Compound (SMILES): c1ccc(CN2CCC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: DZQBXLNMNOKHNS-INIZCTEOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 311.38, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): O=C(O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: CPEDTDGXNOWRTM-VWLOTQADSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.5, ALogP 5.58, HBA 5, HBD 2, PSA 84.34, QED 0.39
Compound (SMILES): CC(=O)N1CCC(NC(=O)C(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)NC(=O)C2(c3ccccc3)CC2)CC1
InChIKey: AWONBQRZORTHIO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 601.71, ALogP 3.69, HBA 7, HBD 2, PSA 133.01, QED 0.3
Compound (SMILES): CCCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OCC)c2)cc1
InChIKey: XHBDLWRBPOXMSA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 502.61, ALogP 4.79, HBA 7, HBD 1, PSA 102.01, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4cncn4C)cc3Cl)cc2n1C(=O)OC(C)(C)C
InChIKey: YZUYAPCPGAAOJF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURORA-A (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.98, ALogP 5.32, HBA 8, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): Cc1cncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)c1
InChIKey: RUUJMGODVLGFKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 388.43, ALogP 3.3, HBA 6, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): Cc1csc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)n1
InChIKey: OECACUBSIHTPAY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.51, ALogP 5.48, HBA 8, HBD 1, PSA 63.59, QED 0.45
Compound (SMILES): Fc1ccccc1CN1CCC[C@@H]1COc1ccc2c(c1)OCO2
InChIKey: QCAAYORVVAWBQE-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 329.37, ALogP 3.6, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: DRRUNCHHTRDLIU-CQTOTRCISA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 582.79, ALogP 5.76, HBA 5, HBD 3, PSA 86.46, QED 0.27
Compound (SMILES): O=c1n(CCCN2C3CCC2CC(OCc2ccccc2F)C3)nc2n1CCC2
InChIKey: IYSZMJBEONCYEN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 400.5, ALogP 2.73, HBA 6, HBD 0, PSA 52.29, QED 0.72
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(S(=O)(=O)c2cc(C(F)(F)F)nn2C)C1
InChIKey: POPPWQGOJOOYHG-UWVGGRQHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity to human Cathepsin K assessed as inhibition constant
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.4, ALogP 1.01, HBA 6, HBD 1, PSA 108.09, QED 0.8
Compound (SMILES): O=C(O)CC(NC(=O)c1ccccc1Cl)c1cccc(Cl)c1
InChIKey: KLZWAZPBGOAGSM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.19, ALogP 3.94, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): CC(=O)N1CCN(C(=O)C(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)NC(=O)C2(c3ccccc3C)CC2)CC1
InChIKey: KHVHOCWYHZZEHY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 601.71, ALogP 3.56, HBA 7, HBD 1, PSA 124.22, QED 0.33
Compound (SMILES): C#Cc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: QCIHRHXQTADCLN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 434.24, ALogP 2.21, HBA 7, HBD 2, PSA 122.73, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIKey: RHFLIDBMUZLMSP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 2196 nM (pChEMBL 5.659999847412109)
Descriptors: MW 239.23, ALogP 2.63, HBA 3, HBD 2, PSA 81.32, QED 0.84
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(N2CCN(C)CC2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: MULRKYJSBVOOGX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 43230 nM (pChEMBL 4.360000133514404)
Descriptors: MW 449.47, ALogP 3.74, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc(F)cc3)c2)cc1
InChIKey: CRARWETUOCZGOC-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 359.4, ALogP 5.28, HBA 2, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCN4CCOCC4)cc3n2)cnc1OC
InChIKey: YBCNWDQUEDROIU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 427.47, ALogP 1.26, HBA 9, HBD 2, PSA 115.14, QED 0.58
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: BJVRVMUGHIJYLX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 537.66, ALogP 4.67, HBA 7, HBD 1, PSA 81.39, QED 0.22
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(CC(=O)N3CCOCC3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: JOFFLVUEIBAKJU-ZGAWMTGXSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 755.96, ALogP 5.85, HBA 8, HBD 2, PSA 133.51, QED 0.25
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3cc[nH]n3)sc2n1
InChIKey: HAVTWOJXZSFIOV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.43, ALogP 4.43, HBA 7, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1C(F)(F)F
InChIKey: XWTGOBYAMGRVHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 472.43, ALogP 4.02, HBA 7, HBD 2, PSA 102.67, QED 0.39
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCc3ccccc3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: AMJVCBSDCORSFX-PUDHBBIYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 618.82, ALogP 6.55, HBA 5, HBD 3, PSA 86.46, QED 0.18
Compound (SMILES): O=C(CCCCCCn1cc(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)cn1)NO
InChIKey: QZWGCUOYMDOLSY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 548.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 528.06, ALogP 5.03, HBA 9, HBD 4, PSA 126.22, QED 0.14
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(F)cc1
InChIKey: GFUZEMYFFJKNOI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 43260 nM (pChEMBL 4.360000133514404)
Descriptors: MW 409.42, ALogP 3.08, HBA 6, HBD 1, PSA 90.29, QED 0.48
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(-c2ncco2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: CXAGLXWBZUDTHG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.37, ALogP 4.65, HBA 5, HBD 1, PSA 81.43, QED 0.59
Compound (SMILES): N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc2c(c1)no[n+]2[O-]
InChIKey: FBCCOZLLRGOKTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 415.43, ALogP 0.71, HBA 7, HBD 1, PSA 157.23, QED 0.56
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(S(C)(=O)=O)c2)cc1OCC
InChIKey: HSVQRKVBYUXPBX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 573.11, ALogP 4.68, HBA 8, HBD 1, PSA 119.08, QED 0.37
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3n2)cnc1OC
InChIKey: HLXBXWCMJQLPHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(I)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIKey: MQAOAAKQIZALDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 690.44, ALogP 3.38, HBA 8, HBD 5, PSA 146.61, QED 0.09
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)cn1
InChIKey: MSOQNBYTADZOHN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 364.46, ALogP 4.45, HBA 8, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: AYOOXKPPULWXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.49, ALogP 1.99, HBA 6, HBD 1, PSA 133.44, QED 0.43
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: UHWZMLVVFXUZPT-LMSSTIIKSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.7, ALogP 4.72, HBA 5, HBD 3, PSA 100.45, QED 0.39
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(Cl)nn1)c1ccc(C(F)(F)F)cc1
InChIKey: CGBCDHFBJDTPBI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.75, ALogP 3.43, HBA 5, HBD 1, PSA 81.18, QED 0.79
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(C(F)F)c4)c3n2)cnc1OC
InChIKey: WBXCWNMTBOZTBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 387.35, ALogP 2.65, HBA 9, HBD 1, PSA 105.38, QED 0.56
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: KISKQKPCLFWVLK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.85, ALogP 4.39, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(N)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIKey: NFLNVSZPYFMBRJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 582.1, ALogP 5.04, HBA 9, HBD 2, PSA 137.26, QED 0.24
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1
InChIKey: UMQKDDMRCQAIGA-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition Assay: The present invention provides a novel class of demethylase FTO inhibitors which inhibit FTO protein activity at very low concentration (typically IC50 values is below 30 μM).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 391.26, ALogP 4.86, HBA 4, HBD 4, PSA 90.04, QED 0.38
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccc(-c6ccccc6)cn45)n3)cn2)cc1
InChIKey: HWLVWBSFCUDEEE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 108.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 578.08, ALogP 5.74, HBA 9, HBD 3, PSA 114.06, QED 0.14
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NC3CCCCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: PTKSEXYMHGXYKJ-QWOOXDRHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 610.84, ALogP 6.68, HBA 5, HBD 3, PSA 86.46, QED 0.24
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2cccs2)cc1
InChIKey: BRAMTTDPNOLRGM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.42, ALogP 5.63, HBA 3, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOCC4CC4)cc3n2)cnc1OC
InChIKey: RCQPOVDRJDMKAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.45, ALogP 2.36, HBA 8, HBD 2, PSA 111.9, QED 0.52
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: GCOPSAHRXNNVGC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 549.56, ALogP 4.73, HBA 6, HBD 4, PSA 111.28, QED 0.29
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(-c4ccccn4)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: UNADITXKEXNMSR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.3, ALogP 3.29, HBA 8, HBD 2, PSA 135.62, QED 0.44
Compound (SMILES): Cn1c(=O)n(C(C)(C)C#N)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: KGAAOKXUCALAPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.5, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(OC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: OGAQHUWITMWHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.3, ALogP 0.33, HBA 7, HBD 1, PSA 139.43, QED 0.41
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCc1ccccc1
InChIKey: ADFPXLKMIRXYKN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 574.68, ALogP 5.82, HBA 7, HBD 1, PSA 87.38, QED 0.15
Compound (SMILES): CCN(c1cc(-c2cccc([C@@H]3C[C@H]3NCC3CCOCC3)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: XCZJYBMHIQEMJE-QWOOXDRHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 626.84, ALogP 5.77, HBA 6, HBD 3, PSA 95.69, QED 0.25
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5cncnc5)nc4)ccc32)c1)C1CCCCC1
InChIKey: YHKVLISWCMUNLE-XDFJSJKPSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 591.72, ALogP 5.1, HBA 8, HBD 3, PSA 131.02, QED 0.23
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccccc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: MWPZIHNAFGBGBH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 1.77, HBA 5, HBD 2, PSA 88.91, QED 0.64
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCC5CCOCC5)n4)c(Cl)cn3)cn2)cc1
InChIKey: MPWNPOWUISHIER-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 534.02, ALogP 4.74, HBA 9, HBD 4, PSA 126.22, QED 0.18
Compound (SMILES): O=C(NCCOc1cccnc1)Nc1cc2cc(-c3cncc(F)c3)ccn2n1
InChIKey: BTDBHUQZOIPJKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.39, ALogP 3.13, HBA 6, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): O[C@H]1CCc2cc(-c3cnc(Nc4ccccc4)nc3)ccc21
InChIKey: OSDKFSCFVKVKGP-SFHVURJKSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.37, ALogP 3.87, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): O=C1CC[C@@]23C4Cc5ccc(O)c6c5[C@@]2(CCN3CN4CCc2ccccc2)C1O6
InChIKey: FORVJMQGTQZRJF-OCGTUMIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.49, ALogP 2.64, HBA 5, HBD 1, PSA 53.01, QED 0.86
Compound (SMILES): O=c1n(CCCN2C3CCC2(F)CC(OCc2ccccc2F)C3)nc2ccccn12
InChIKey: OOXWBXIOJCWXGN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.48, ALogP 3.53, HBA 6, HBD 0, PSA 51.77, QED 0.54
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCc3ccccc3F)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LWVYBAUVCPWKSM-MSEJLTFDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 636.81, ALogP 6.69, HBA 5, HBD 3, PSA 86.46, QED 0.17
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: JLJMGRNCCZXFDC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1932 nM (pChEMBL 5.710000038146973)
Descriptors: MW 614.15, ALogP 6.25, HBA 10, HBD 4, PSA 155.8, QED 0.1
Compound (SMILES): Cn1cncc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: WNIKOSNVZFZGEJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 364.46, ALogP 4.45, HBA 8, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CC(=O)O.O=C(NO)c1ccc(CN2C(=O)[C@@H]3CCCN3Cc3ccccc32)cc1
InChIKey: NAJRHNQZXOMIFD-FERBBOLQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His6/Flag-tagged recombinant human full length HDAC1 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 351.41, ALogP 2.32, HBA 4, HBD 2, PSA 72.88, QED 0.66
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(C(=O)OC(C)(C)C)C3CCCCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FKZGJMWFQGJAJC-YFXFWNCGSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 710.96, ALogP 8.33, HBA 6, HBD 2, PSA 103.97, QED 0.22
Compound (SMILES): C[C@H](O)C[C@H]1NC2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: KCFRCIJLXFWTJS-QGLRWTMCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 356.42, ALogP 0.82, HBA 6, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: IKQXGEWMUGGJHS-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.86, ALogP 4.1, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(C)C
InChIKey: FAELUCQBHSZYDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 462.51, ALogP 3.79, HBA 8, HBD 2, PSA 111.9, QED 0.36
Compound (SMILES): O=C1C(=O)N(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: KBEGVVQHQUFCGN-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Mixed type inhibition of Staphylococcus aureus pyruvate carboxylase assessed as inhibition constant pretreated with pyruvate followed by ATP, HCO3- and NADH addition by steady state kinetic analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 280.28, ALogP 2.18, HBA 3, HBD 0, PSA 57.69, QED 0.64
Compound (SMILES): CCCCNNC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1
InChIKey: DPPBHDORTPIJEE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 545.13, ALogP 6.29, HBA 7, HBD 4, PSA 117.27, QED 0.14
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2cc(C(F)(F)F)nn2C)C1
InChIKey: LWDPOONNVBXPDZ-UWVGGRQHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity to human Cathepsin K assessed as inhibition constant
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.35, ALogP 1.46, HBA 5, HBD 1, PSA 91.02, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)no[n+]3[O-])c1
InChIKey: ZQYGKEBJXBIMDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 334.31, ALogP 0.36, HBA 6, HBD 2, PSA 142.23, QED 0.66
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOC(C)C)cc3n2)cnc1OC
InChIKey: CRXLXOVZGMTILX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 400.44, ALogP 2.36, HBA 8, HBD 2, PSA 111.9, QED 0.56
Compound (SMILES): O=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccsc1)=N/O)/C(Cc1ccsc1)=N/O
InChIKey: BMHBITHYHHPXIC-YHARCJFQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by microplate reader assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 580.45
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@@H]2Cc3ccc(-c4cnc(Nc5ccccc5)nc4)cc3C2)c1)C1CCCCC1
InChIKey: MTZFURUMYLKGHC-ZFEZZJPFSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 589.74, ALogP 5.79, HBA 6, HBD 3, PSA 105.24, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(Nc2cccc(F)c2)CC(c2ccc(Cl)cc2)N(c2cccc(F)c2)C1c1ccc(Cl)cc1
InChIKey: RFAMAAZWKDKPHQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 579.47, ALogP 8.89, HBA 4, HBD 1, PSA 41.57, QED 0.22
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ncnn4cc(-c5cnn(CCO)c5)cc34)cc2)CC1
InChIKey: LDYZXHSJFDQENC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 541.54, ALogP 3.87, HBA 9, HBD 3, PSA 135.67, QED 0.24
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCCOCCOC)c2)cc1OCC
InChIKey: FUFFMZMOHYVRSR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 641.16, ALogP 5.1, HBA 10, HBD 1, PSA 129.7, QED 0.17
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OCCOC)c2)cc1OC
InChIKey: WGYWSNHOIXPSCJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 617.53, ALogP 5.34, HBA 9, HBD 1, PSA 120.47, QED 0.21
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3cnn(C4CCNCC4)c3)sc2n1
InChIKey: AIFKXWGTMJGVCH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 433.57, ALogP 4.83, HBA 9, HBD 2, PSA 80.55, QED 0.42
Compound (SMILES): COc1ccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)cc1OC
InChIKey: YWFPWJALPXIKNX-HXUWFJFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.48, ALogP 4.9, HBA 4, HBD 0, PSA 30.93, QED 0.59
Compound (SMILES): O=c1n(CC(O)CN2C3CCC2CC(OCc2ccccc2F)C3)nc2n1CCC2
InChIKey: AYQPPOITIKTIET-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 416.5, ALogP 1.7, HBA 7, HBD 1, PSA 72.52, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OC[C@@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: SOQGWDHDBMVDSR-VWLOTQADSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 461.56, ALogP 6.66, HBA 4, HBD 0, PSA 42.68, QED 0.27