lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCc1ccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)o1
InChIKey: ZNAATVQWTPNZCN-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 380.45, ALogP 4.8, HBA 8, HBD 2, PSA 84.07, QED 0.47
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at THR-alpha in HEK293T cells incubated for 18 to 24 hrs by EnSpire plate reader analysis
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: LLHIPFSNLKQJDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.25, ALogP 1.79, HBA 7, HBD 0, PSA 109.48, QED 0.24
Compound (SMILES): O=C(OCCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: KYHNYMBBVCCSKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 382.33, ALogP 2.19, HBA 8, HBD 0, PSA 118.71, QED 0.22
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)/C(=C/c1nc3ccccc3[nH]1)C(=O)N2.Cl
InChIKey: FFCUGJYLROAILZ-VSORCOHTSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.49, ALogP 4.16, HBA 4, HBD 3, PSA 103.95, QED 0.42
Compound (SMILES): CCO[C@H]1c2cc(OC)c(OC)cc2[C@@]23CC[C@H](OC)C[C@@H]2N1CC3
InChIKey: LRRYCKWQNAHRIL-KJYZGMDISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.46, ALogP 3.26, HBA 5, HBD 0, PSA 40.16, QED 0.82
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncc(Oc5ccccc5)c4)ccc32)c1
InChIKey: NRQIDOWJYXWOMS-LQJZCPKCSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 588.66, ALogP 5.77, HBA 7, HBD 2, PSA 115.43, QED 0.19
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: UYNOASONHKFIGV-CONSDPRKSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 587.68, ALogP 4.69, HBA 7, HBD 4, PSA 133.92, QED 0.18
Compound (SMILES): CC(=O)O.O=C(CCCCCN1C(=O)[C@@H]2CCCN2Cc2ccccc21)NO
InChIKey: MJUHZHGDWPHUEQ-NTISSMGPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length HDAC2 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 2676 nM (pChEMBL 5.570000171661377)
Descriptors: MW 331.42, ALogP 2.06, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: CLXYQSBJIUDDFW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 628.18, ALogP 6.64, HBA 10, HBD 4, PSA 155.8, QED 0.09
Compound (SMILES): c1ccc2c(CN3CCC[C@@H]3COc3ccc4c(c3)OCO4)cccc2c1
InChIKey: KCBQWGSKNSSEAF-LJQANCHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate at 0.1 to 10 uM by Lineweaver-Burk plot analysis
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.44, ALogP 4.61, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1F
InChIKey: FOKOZXITMRFJDN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 226.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.53, ALogP 5.56, HBA 6, HBD 4, PSA 112.58, QED 0.15
Compound (SMILES): COc1ccc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC
InChIKey: RFIVDWZOZZKRLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.47, ALogP 3.61, HBA 7, HBD 2, PSA 99.01, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: VZIZAGVSOGTKQQ-HXUWFJFHSA-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.43, ALogP 4.79, HBA 4, HBD 0, PSA 55.61, QED 0.47
Compound (SMILES): CC(C)(O)c1ccc2cc(C(=O)N3CCCc4cnc(N)c(F)c4C3)[nH]c2c1
InChIKey: GKQSKUWMVJZQIF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of proMMP-13 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.44, ALogP 3.1, HBA 4, HBD 3, PSA 95.24, QED 0.63
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: OOKJDHZZKFMPMK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 490, ALogP 5.37, HBA 7, HBD 4, PSA 125.47, QED 0.18
Compound (SMILES): NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: RLENCXFYIROBON-VWLOTQADSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 2, PSA 90.13, QED 0.43
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1F
InChIKey: RCASSTFEWXEOHP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 455.8 nM (pChEMBL 6.341000080108643)
Descriptors: MW 445.47, ALogP 4.43, HBA 7, HBD 3, PSA 101.3, QED 0.23
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O
InChIKey: NXSCFWAYCVAKKU-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 296.3, ALogP 0.6, HBA 6, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): CC(=O)N1CCCC(N2C(=O)c3cccc(N)c3C2=O)C1
InChIKey: XHZUWHZXFWRNOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DTG from 5HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 287.32, ALogP 0.88, HBA 4, HBD 1, PSA 83.71, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)n1cccc1-c1cccc(N2CCNCC2)c1
InChIKey: QRMJZHWKWUHPFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor extracted from CHO-K1 cell membrane by microbeta plate reader analysis
Measurement: Ki = 15860 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)NO)c2)ncc1F
InChIKey: LLHGACFYBCCFIW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 431.44, ALogP 4.04, HBA 7, HBD 3, PSA 101.3, QED 0.25
Compound (SMILES): c1ccc(CN2CCC[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: DZQBXLNMNOKHNS-MRXNPFEDSA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 311.38, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: KVCNBRWJCDZYGU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.92, ALogP 4.2, HBA 7, HBD 4, PSA 125.47, QED 0.33
Compound (SMILES): COCCn1cc(-c2c(N)nn3ccc(-c4cnc(OC)c(OC)c4)nc23)cn1
InChIKey: WBYSXNKZTPYYPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.42, ALogP 1.9, HBA 10, HBD 1, PSA 114.61, QED 0.5
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: YRISMJRWKPIHAX-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.46, ALogP 4.45, HBA 8, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: FVNTWJRDUQPKQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.31, ALogP 0.36, HBA 6, HBD 2, PSA 142.23, QED 0.66
Compound (SMILES): NC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4ncc(Nc5ccccc5)cn4)ccc32)c1)C1CCCCC1
InChIKey: XKXPQPXJZUDSOG-CQTOTRCISA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 575.71, ALogP 6.05, HBA 6, HBD 3, PSA 119.23, QED 0.21
Compound (SMILES): O=C(NCCOc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: FWYNAXQQSCXUKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 367.32, ALogP 1.38, HBA 7, HBD 1, PSA 121.51, QED 0.32
Compound (SMILES): CCCNNC(=O)CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: WGBTUGLOTTWDJI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.02, ALogP 4.37, HBA 9, HBD 3, PSA 114.06, QED 0.19
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc21
InChIKey: XUVAGSBCUVZYBU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.1, ALogP 5.77, HBA 5, HBD 1, PSA 61.34, QED 0.29
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIKey: HBDDSEVUUAKPMY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 502.62, ALogP 4.86, HBA 5, HBD 1, PSA 61.34, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(Cc5ccccc5)coc4c3)cc2)CC1
InChIKey: KGCSMEVSSKPBDK-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.5, ALogP 4.84, HBA 4, HBD 0, PSA 32.51, QED 0.5
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIKey: YZQNSGLJZOYKHY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: Q5F914
Assay: Binding affinity to His-tagged recombinant Neisseria gonorrhoeae ClpP extracted from Escherichia coli SG1146(DE3) using casein as substrate assessed as apparent dissociation constant incubated upto 120 mins by SDS-PAGE analysis
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 629.49, ALogP 6.53, HBA 5, HBD 1, PSA 71.95, QED 0.13
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: VTKYIOVWBAZBHC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.64, ALogP 7.28, HBA 6, HBD 4, PSA 118.37, QED 0.1
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncnc4)ccc32)c1)C1CCCCC1
InChIKey: LEXYTVMWZODGDM-LMSSTIIKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.63, ALogP 4.56, HBA 5, HBD 2, PSA 93.21, QED 0.47
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: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95477
Assay: Activation of ABCA1 (unknown origin)
Measurement: EC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 587.5, ALogP 5.72, HBA 8, HBD 1, PSA 111.24, QED 0.3
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)C2CC2)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: ANQYGKVLKNBYFQ-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 reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 388.88, ALogP 4.02, HBA 3, HBD 2, PSA 79.03, QED 0.71
Compound (SMILES): O=C(OCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: GSNSIUYPAZPHMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.3, ALogP 1.8, HBA 8, HBD 0, PSA 118.71, QED 0.23
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: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to Bfl-1 (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 > 10000 nM (pChEMBL 5)
Descriptors: MW 990.64, ALogP 9.33, HBA 10, HBD 1, PSA 118.71, QED 0.07
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1ccccc1
InChIKey: XBHTWHZBPNLIOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 12280 nM (pChEMBL 4.909999847412109)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: FRMRLOFKQGQONW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 726.96, ALogP 7.42, HBA 7, HBD 2, PSA 113.2, QED 0.21
Compound (SMILES): O=C(O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: CPEDTDGXNOWRTM-VWLOTQADSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.5, ALogP 5.58, HBA 5, HBD 2, PSA 84.34, QED 0.39
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to human Cathepsin S assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.4, ALogP 1.01, HBA 6, HBD 1, PSA 108.09, QED 0.8
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 THR-beta in HEK293T cells incubated for 18 to 24 hrs by EnSpire plate reader analysis
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.24, ALogP 2.21, HBA 7, HBD 2, PSA 122.73, QED 0.61
Compound (SMILES): O=C(CCCCCCn1cc(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)cn1)NO
InChIKey: QZWGCUOYMDOLSY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 213.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 528.06, ALogP 5.03, HBA 9, HBD 4, PSA 126.22, QED 0.14
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 415.43, ALogP 0.71, HBA 7, HBD 1, PSA 157.23, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: AYOOXKPPULWXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 452.49, ALogP 1.99, HBA 6, HBD 1, PSA 133.44, QED 0.43
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccc(-c6ccccc6)cn45)n3)cn2)cc1
InChIKey: HWLVWBSFCUDEEE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578.08, ALogP 5.74, HBA 9, HBD 3, PSA 114.06, QED 0.14
Compound (SMILES): Cn1c(=O)n(C(C)(C)C#N)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: KGAAOKXUCALAPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured for 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 335.3, ALogP 0.33, HBA 7, HBD 1, PSA 139.43, QED 0.41
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5cncnc5)nc4)ccc32)c1)C1CCCCC1
InChIKey: YHKVLISWCMUNLE-XDFJSJKPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (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): O=C(NO)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCC5CCOCC5)n4)c(Cl)cn3)cn2)cc1
InChIKey: MPWNPOWUISHIER-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 366.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 534.02, ALogP 4.74, HBA 9, HBD 4, PSA 126.22, QED 0.18
Compound (SMILES): O[C@H]1CCc2cc(-c3cnc(Nc4ccccc4)nc3)ccc21
InChIKey: OSDKFSCFVKVKGP-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.37, ALogP 3.87, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: JLJMGRNCCZXFDC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 614.15, ALogP 6.25, HBA 10, HBD 4, PSA 155.8, QED 0.1
Compound (SMILES): CC(=O)O.O=C(NO)c1ccc(CN2C(=O)[C@@H]3CCCN3Cc3ccccc32)cc1
InChIKey: NAJRHNQZXOMIFD-FERBBOLQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 351.41, ALogP 2.32, HBA 4, HBD 2, PSA 72.88, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: IKQXGEWMUGGJHS-DHZHZOJOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 645.7 nM (pChEMBL 6.190000057220459)
Descriptors: MW 388.86, ALogP 4.1, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): CCCCNNC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1
InChIKey: DPPBHDORTPIJEE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to human Cathepsin S assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 334.31, ALogP 0.36, HBA 6, HBD 2, PSA 142.23, QED 0.66
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@@H]2Cc3ccc(-c4cnc(Nc5ccccc5)nc4)cc3C2)c1)C1CCCCC1
InChIKey: MTZFURUMYLKGHC-ZFEZZJPFSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.74, ALogP 5.79, HBA 6, HBD 3, PSA 105.24, QED 0.22
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OC[C@@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: SOQGWDHDBMVDSR-VWLOTQADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate at 0.1 to 10 uM by Lineweaver-Burk plot analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.56, ALogP 6.66, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
InChIKey: OZRNZXPMNJNRPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Inhibitory Activity Assay: The inhibitory activity on a C797S-containing epidermal growth factor receptor (EGFR) kinase and an MET kinase was measured for compound 1 obtained in the above Example, and the results are shown in Table 1 below. The kinase inhibitory activity was measured by the following method:1. Each kinase was incubated with 8 mM MOPS (pH 7.0), 0.2 mM EDTA, 250 μM KKKGQEEEYVFIE (SEQ ID NO: 1), 1 mM sodium orthovanadate, 5 mM sodium-6-glycerophosphate, 10 mM magnesium acetate, and [η-33P]-ATP.2. The compound to be evaluated (DMSO solution) and Mg/ATP were added to proceed the reaction.3. After about 40 minutes at room temperature, the reaction was stopped by the addition of 10 μL of 0.5% phosphoric acid.4. 10 μL of 0.5% reaction solution was spotted onto a P30 filtermat.5. Washed 4 times for about 4 minutes in 0.425% phosphoric acid. Washed once in methanol, and then dried and analyzed by scintillation counting to measure IC50 value.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 615.2, ALogP 4.24, HBA 10, HBD 2, PSA 106.17, QED 0.36
Compound (SMILES): COc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: ZPFWSHPUBHNYIJ-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.38, ALogP 4.19, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3cnccn3)c2)c2cc[nH]c12
InChIKey: ZCEDSBRRQLSVCI-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 reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 485.95, ALogP 3.92, HBA 6, HBD 2, PSA 117.28, QED 0.43
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: JGEBTIIZCYRMMS-MDWZMJQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.5, ALogP 6.01, HBA 5, HBD 3, PSA 89.27, QED 0.23
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: QIVAVPBXWFGCRX-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.39, ALogP 4.23, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc3c(c2)no[n+]3[O-])c1
InChIKey: MNYNMXYYVKJILV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 350.31, ALogP 0.07, HBA 7, HBD 3, PSA 162.46, QED 0.44
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1cccc(Cl)c1)C2
InChIKey: YLOGPPCKNRATOS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.9, ALogP 4.77, HBA 5, HBD 0, PSA 42.54, QED 0.43
Compound (SMILES): COC(c1ccc(F)cc1Cl)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: BTYWGUNWQBPKKY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of TRPC3 (unknown origin) expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 3.17, HBA 6, HBD 1, PSA 76.04, QED 0.7
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: VGUPNHASVBYZOM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to His-tagged LDHA (unknown origin) assessed as dissociation constant in absence of NADPH by surface plasmon resonance
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 459.42, ALogP 3.96, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(OC(F)(F)F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: TYRBVXAXYLJPFS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to Bfl-1 (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 > 10000 nM (pChEMBL 5)
Descriptors: MW 907.43, ALogP 10.49, HBA 8, HBD 2, PSA 107.19, QED 0.09
Compound (SMILES): CCOc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: RKMDDCDZVHGLKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual patch clamp assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.5, ALogP 4.46, HBA 3, HBD 1, PSA 31.5, QED 0.66
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(F)F
InChIKey: RMENQCHAGAXAKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human SK-OV-3 cells assessed as reduction in AKT phosphorylation at S473 residue incubated for 2 hrs by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.44, ALogP 3.6, HBA 8, HBD 2, PSA 111.9, QED 0.36
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2ccccc2)C1
InChIKey: LZDWDNKKPLZLCC-JSGCOSHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to human Cathepsin S assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 1.71, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): COc1cccc(-c2cccn2S(=O)(=O)c2cccc(N3CCNCC3)c2)c1
InChIKey: BJFGQBMRYAWEMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 397.5, ALogP 2.81, HBA 6, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)cc1
InChIKey: FHFUBRLTXZVOQX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal his-tagged recombinant human HDAC8 using BocLys(TFA)-AM as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 576.74, ALogP 3.21, HBA 7, HBD 5, PSA 131.67, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: QAJLPVIMAXWBOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.37, ALogP 0.08, HBA 6, HBD 2, PSA 142.23, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(NC2CCNCC2)c1)n1cccc1-c1ccccc1
InChIKey: OVLNHLGPWXBYPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 1986 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.5, ALogP 3.56, HBA 5, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): O=C(CCCCCn1cc(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)cn1)NO
InChIKey: AYHQBDMJHOUCFN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 629.06 nM (pChEMBL 6.199999809265137)
Descriptors: MW 514.03, ALogP 4.64, HBA 9, HBD 4, PSA 126.22, QED 0.16
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: KLHSJLSXMSEODL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 440.89, ALogP 3.45, HBA 9, HBD 3, PSA 122.26, QED 0.21
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: PBIGREVGMNJQFD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.99, ALogP 3.98, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: LXCQFPLXZUKPCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.45, ALogP 1.59, HBA 7, HBD 1, PSA 146.58, QED 0.43
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at LPAR4 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR-beta in HEK293T cells incubated for 18 to 24 hrs by EnSpire plate reader analysis
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: LLHIPFSNLKQJDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 324.25, ALogP 1.79, HBA 7, HBD 0, PSA 109.48, QED 0.24
Compound (SMILES): O=C(OCCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: KYHNYMBBVCCSKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.33, ALogP 2.19, HBA 8, HBD 0, PSA 118.71, QED 0.22
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncc(Oc5ccccc5)c4)ccc32)c1
InChIKey: NRQIDOWJYXWOMS-LQJZCPKCSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.66, ALogP 5.77, HBA 7, HBD 2, PSA 115.43, QED 0.19
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: UYNOASONHKFIGV-CONSDPRKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 587.68, ALogP 4.69, HBA 7, HBD 4, PSA 133.92, QED 0.18
Compound (SMILES): CC(=O)O.O=C(CCCCCN1C(=O)[C@@H]2CCCN2Cc2ccccc21)NO
InChIKey: MJUHZHGDWPHUEQ-NTISSMGPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.42, ALogP 2.06, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: CLXYQSBJIUDDFW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 628.18, ALogP 6.64, HBA 10, HBD 4, PSA 155.8, QED 0.09
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1F
InChIKey: FOKOZXITMRFJDN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 498.53, ALogP 5.56, HBA 6, HBD 4, PSA 112.58, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: OOKJDHZZKFMPMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 256.9 nM (pChEMBL 6.590000152587891)
Descriptors: MW 490, ALogP 5.37, HBA 7, HBD 4, PSA 125.47, QED 0.18
Compound (SMILES): NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: RLENCXFYIROBON-VWLOTQADSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 2, PSA 90.13, QED 0.43
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1F
InChIKey: RCASSTFEWXEOHP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.47, ALogP 4.43, HBA 7, HBD 3, PSA 101.3, QED 0.23
Compound (SMILES): O=S(=O)(c1ccccc1)n1cccc1-c1cccc(N2CCNCC2)c1
InChIKey: QRMJZHWKWUHPFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)NO)c2)ncc1F
InChIKey: LLHGACFYBCCFIW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 159.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.44, ALogP 4.04, HBA 7, HBD 3, PSA 101.3, QED 0.25
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: KVCNBRWJCDZYGU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 315.5 nM (pChEMBL 6.5)
Descriptors: MW 447.92, ALogP 4.2, HBA 7, HBD 4, PSA 125.47, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: FVNTWJRDUQPKQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 334.31, ALogP 0.36, HBA 6, HBD 2, PSA 142.23, QED 0.66
Compound (SMILES): NC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4ncc(Nc5ccccc5)cn4)ccc32)c1)C1CCCCC1
InChIKey: XKXPQPXJZUDSOG-CQTOTRCISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 575.71, ALogP 6.05, HBA 6, HBD 3, PSA 119.23, QED 0.21
Compound (SMILES): O=C(NCCOc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: FWYNAXQQSCXUKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.32, ALogP 1.38, HBA 7, HBD 1, PSA 121.51, QED 0.32
Compound (SMILES): CCCNNC(=O)CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: WGBTUGLOTTWDJI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.02, ALogP 4.37, HBA 9, HBD 3, PSA 114.06, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(Cc5ccccc5)coc4c3)cc2)CC1
InChIKey: KGCSMEVSSKPBDK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.5, ALogP 4.84, HBA 4, HBD 0, PSA 32.51, QED 0.5
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: VTKYIOVWBAZBHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.64, ALogP 7.28, HBA 6, HBD 4, PSA 118.37, QED 0.1